Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14548. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_ irc_prods_opt.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; ----------------------- funky_exo_irc_prods_opt ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45907 -1.98083 0.5939 C 0.67681 -1.24133 -0.70953 C 1.43514 0.0513 -0.41867 C 0.80233 0.8448 0.66441 C -0.41966 0.16657 1.23567 C -0.11995 -1.25775 1.56579 H 0.74863 -3.0185 0.66222 H 1.1139 -1.85442 -1.52294 H -0.87908 0.73213 2.06569 H -0.37454 -1.62727 2.5516 C 1.22609 2.0385 1.08763 H 0.73939 2.60304 1.86917 H 2.08297 2.54814 0.67051 C 2.53528 0.39306 -1.09014 H 3.08685 1.30537 -0.90478 H 2.96196 -0.20576 -1.88259 O -0.63003 -0.89638 -1.21872 S -1.60173 0.08455 -0.22355 O -1.71353 1.43645 -0.753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,7) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5266 estimate D2E/DX2 ! ! R5 R(2,8) 1.1084 estimate D2E/DX2 ! ! R6 R(2,17) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,14) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,11) 1.3355 estimate D2E/DX2 ! ! R11 R(5,6) 1.4925 estimate D2E/DX2 ! ! R12 R(5,9) 1.1045 estimate D2E/DX2 ! ! R13 R(5,18) 1.8797 estimate D2E/DX2 ! ! R14 R(6,10) 1.0831 estimate D2E/DX2 ! ! R15 R(11,12) 1.08 estimate D2E/DX2 ! ! R16 R(11,13) 1.0807 estimate D2E/DX2 ! ! R17 R(14,15) 1.0821 estimate D2E/DX2 ! ! R18 R(14,16) 1.081 estimate D2E/DX2 ! ! R19 R(17,18) 1.702 estimate D2E/DX2 ! ! R20 R(18,19) 1.4562 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9651 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0344 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.9837 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7184 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.7232 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.8566 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.3485 estimate D2E/DX2 ! ! A8 A(3,2,17) 108.3244 estimate D2E/DX2 ! ! A9 A(8,2,17) 103.3085 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3279 estimate D2E/DX2 ! ! A11 A(2,3,14) 122.0672 estimate D2E/DX2 ! ! A12 A(4,3,14) 125.6043 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3954 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0149 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.5756 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.4779 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.0156 estimate D2E/DX2 ! ! A18 A(4,5,18) 103.5828 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.9525 estimate D2E/DX2 ! ! A20 A(6,5,18) 104.8536 estimate D2E/DX2 ! ! A21 A(9,5,18) 110.1309 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1326 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2014 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.6654 estimate D2E/DX2 ! ! A25 A(4,11,12) 123.611 estimate D2E/DX2 ! ! A26 A(4,11,13) 123.4191 estimate D2E/DX2 ! ! A27 A(12,11,13) 112.9617 estimate D2E/DX2 ! ! A28 A(3,14,15) 123.3936 estimate D2E/DX2 ! ! A29 A(3,14,16) 123.5608 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.0422 estimate D2E/DX2 ! ! A31 A(2,17,18) 116.621 estimate D2E/DX2 ! ! A32 A(5,18,17) 96.8938 estimate D2E/DX2 ! ! A33 A(5,18,19) 106.8593 estimate D2E/DX2 ! ! A34 A(17,18,19) 111.4884 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.1316 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -177.4297 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -63.5817 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -128.269 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 1.1697 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 115.0177 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9102 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 178.374 estimate D2E/DX2 ! ! D9 D(7,1,6,5) 179.6032 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -51.0946 estimate D2E/DX2 ! ! D12 D(1,2,3,14) 129.1622 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 179.2595 estimate D2E/DX2 ! ! D14 D(8,2,3,14) -0.4838 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 64.6746 estimate D2E/DX2 ! ! D16 D(17,2,3,14) -115.0686 estimate D2E/DX2 ! ! D17 D(1,2,17,18) 59.5301 estimate D2E/DX2 ! ! D18 D(3,2,17,18) -57.4439 estimate D2E/DX2 ! ! D19 D(8,2,17,18) -179.0876 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 1.256 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -177.4044 estimate D2E/DX2 ! ! D22 D(14,3,4,5) -179.0117 estimate D2E/DX2 ! ! D23 D(14,3,4,11) 2.3279 estimate D2E/DX2 ! ! D24 D(2,3,14,15) 179.7296 estimate D2E/DX2 ! ! D25 D(2,3,14,16) 0.4517 estimate D2E/DX2 ! ! D26 D(4,3,14,15) 0.0217 estimate D2E/DX2 ! ! D27 D(4,3,14,16) -179.2562 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 49.0487 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 178.0607 estimate D2E/DX2 ! ! D30 D(3,4,5,18) -62.7744 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -132.2532 estimate D2E/DX2 ! ! D32 D(11,4,5,9) -3.2412 estimate D2E/DX2 ! ! D33 D(11,4,5,18) 115.9237 estimate D2E/DX2 ! ! D34 D(3,4,11,12) 179.1001 estimate D2E/DX2 ! ! D35 D(3,4,11,13) 0.2216 estimate D2E/DX2 ! ! D36 D(5,4,11,12) 0.5699 estimate D2E/DX2 ! ! D37 D(5,4,11,13) -178.3086 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.4895 estimate D2E/DX2 ! ! D39 D(4,5,6,10) 129.2458 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -178.9945 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 0.7409 estimate D2E/DX2 ! ! D42 D(18,5,6,1) 60.5125 estimate D2E/DX2 ! ! D43 D(18,5,6,10) -119.7522 estimate D2E/DX2 ! ! D44 D(4,5,18,17) 62.0296 estimate D2E/DX2 ! ! D45 D(4,5,18,19) -52.9434 estimate D2E/DX2 ! ! D46 D(6,5,18,17) -53.8468 estimate D2E/DX2 ! ! D47 D(6,5,18,19) -168.8198 estimate D2E/DX2 ! ! D48 D(9,5,18,17) -176.8414 estimate D2E/DX2 ! ! D49 D(9,5,18,19) 68.1856 estimate D2E/DX2 ! ! D50 D(2,17,18,5) -3.3272 estimate D2E/DX2 ! ! D51 D(2,17,18,19) 107.8685 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 0.459072 -1.980829 0.593895 2 6 0 0.676811 -1.241328 -0.709532 3 6 0 1.435141 0.051297 -0.418667 4 6 0 0.802332 0.844799 0.664412 5 6 0 -0.419664 0.166573 1.235669 6 6 0 -0.119949 -1.257746 1.565787 7 1 0 0.748631 -3.018503 0.662223 8 1 0 1.113903 -1.854421 -1.522938 9 1 0 -0.879079 0.732126 2.065694 10 1 0 -0.374538 -1.627273 2.551598 11 6 0 1.226087 2.038500 1.087632 12 1 0 0.739388 2.603040 1.869170 13 1 0 2.082970 2.548137 0.670506 14 6 0 2.535281 0.393058 -1.090143 15 1 0 3.086850 1.305371 -0.904784 16 1 0 2.961958 -0.205758 -1.882592 17 8 0 -0.630025 -0.896376 -1.218721 18 16 0 -1.601730 0.084551 -0.223554 19 8 0 -1.713532 1.436445 -0.752996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 2.471341 1.526613 0.000000 4 C 2.847275 2.501080 1.484302 0.000000 5 C 2.407361 2.639744 2.488055 1.509834 0.000000 6 C 1.342642 2.410845 2.840767 2.466531 1.492478 7 H 1.079482 2.246157 3.326153 3.863676 3.440707 8 H 2.219406 1.108405 2.225841 3.488175 3.747820 9 H 3.364070 3.743954 3.462830 2.191673 1.104470 10 H 2.156967 3.448080 3.861996 3.325302 2.225217 11 C 4.121540 3.780050 2.502322 1.335517 2.496902 12 H 4.766210 4.629556 3.497093 2.132326 2.771479 13 H 4.811907 4.271046 2.800034 2.131063 3.500633 14 C 3.575188 2.503995 1.333412 2.507119 3.767280 15 H 4.466583 3.511707 2.130060 2.809542 4.263102 16 H 3.943134 2.769544 2.130804 3.500698 4.614927 17 O 2.376499 1.444329 2.408959 2.937606 2.682935 18 S 3.030004 2.680649 3.043314 2.673196 1.879718 19 O 4.267562 3.589721 3.456089 2.947654 2.690996 6 7 8 9 10 6 C 0.000000 7 H 2.161278 0.000000 8 H 3.379147 2.502686 0.000000 9 H 2.187642 4.322776 4.851853 0.000000 10 H 1.083139 2.601301 4.343834 2.461184 0.000000 11 C 3.592448 5.097275 4.688549 2.663633 4.259470 12 H 3.966884 5.749657 5.613877 2.481608 4.427424 13 H 4.487664 5.724335 5.013263 3.744086 5.197298 14 C 4.102361 4.231035 2.694214 4.661773 5.080459 15 H 4.791331 5.159328 3.776098 4.988080 5.703349 16 H 4.743010 4.391632 2.502548 5.587679 5.728434 17 O 2.853813 3.153104 2.012879 3.674429 3.848998 18 S 2.683128 3.992210 3.580876 2.486410 3.483936 19 O 3.895501 5.283148 4.406472 3.022812 4.701023 11 12 13 14 15 11 C 0.000000 12 H 1.079992 0.000000 13 H 1.080728 1.801395 0.000000 14 C 3.027238 4.106919 2.819368 0.000000 15 H 2.823055 3.858671 2.243609 1.082082 0.000000 16 H 4.107575 5.186992 3.856795 1.081022 1.804222 17 O 4.168682 4.863772 4.774326 3.420283 4.331444 18 S 3.678814 4.025309 4.521683 4.238044 4.892572 19 O 3.520191 3.775383 4.204241 4.388022 4.804569 16 17 18 19 16 H 0.000000 17 O 3.717529 0.000000 18 S 4.864559 1.701995 0.000000 19 O 5.082620 2.613989 1.456168 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 0.160120 -1.921030 0.844453 2 6 0 0.485140 -1.394307 -0.537617 3 6 0 1.385283 -0.169474 -0.395933 4 6 0 0.832159 0.830252 0.551566 5 6 0 -0.470531 0.379666 1.167658 6 6 0 -0.346018 -1.011790 1.692861 7 1 0 0.324417 -2.966178 1.058819 8 1 0 0.860639 -2.157644 -1.248165 9 1 0 -0.874066 1.101013 1.900237 10 1 0 -0.658785 -1.213108 2.710130 11 6 0 1.386243 2.013865 0.826624 12 1 0 0.956311 2.730779 1.510419 13 1 0 2.303994 2.361102 0.373708 14 6 0 2.529079 -0.049655 -1.070738 15 1 0 3.180955 0.810247 -0.989953 16 1 0 2.895565 -0.794917 -1.762751 17 8 0 -0.763331 -0.974238 -1.130026 18 16 0 -1.629430 0.236811 -0.305395 19 8 0 -1.572543 1.508559 -1.012395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576020 1.1251418 0.9672580 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.302583514829 -3.630220800054 1.595785501850 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 0.916781145632 -2.634857463281 -1.015949057351 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 2.617805191056 -0.320259940281 -0.748204336267 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.572552196092 1.568949451515 1.042308299705 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 -0.889175518359 0.717465048250 2.206553930251 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 -0.653879566845 -1.912006121646 3.199042779055 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 0.613059693788 -5.605264179533 2.000878444655 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 1.626371329025 -4.077355542766 -2.358690582213 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 -1.651745243375 2.080612820038 3.590928424761 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 -1.244922840707 -2.292442152722 5.121403464849 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 2.619620343173 3.805652991574 1.562093498860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 1.807166137298 5.160424485467 2.854278319247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.353916941817 4.461835547152 0.706204999890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 4.779266782540 -0.093834848676 -2.023401631395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 6.011134454449 1.531145448555 -1.870739698881 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 5.471825292490 -1.502175765367 -3.331116474463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.442486974136 -1.841043607990 -2.135440307669 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.079177009729 0.447508611516 -0.577112923448 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.971675293092 2.850762564303 -1.913148946197 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 352.8824158584 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) = -0.323432458848E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03867 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13610 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03867 -1.01193 -0.98365 1 1 C 1S 0.17455 -0.27817 0.00421 0.27862 -0.29861 2 1PX -0.01865 0.01298 -0.01448 -0.06888 -0.02396 3 1PY 0.08758 -0.09817 -0.02307 0.08296 -0.02204 4 1PZ -0.02534 0.03636 -0.06041 0.12469 0.02449 5 2 C 1S 0.22306 -0.33490 0.13695 -0.14068 -0.26819 6 1PX -0.06500 0.04774 -0.18590 -0.03216 -0.13069 7 1PY 0.07523 -0.04846 -0.00546 -0.08747 0.04245 8 1PZ 0.03672 -0.04553 -0.08282 0.13451 -0.07833 9 3 C 1S 0.17640 -0.24558 -0.24821 -0.37130 -0.21097 10 1PX -0.07472 0.05245 -0.06458 -0.10888 -0.06969 11 1PY -0.00850 0.04022 -0.10361 -0.02311 0.14204 12 1PZ 0.03083 -0.02061 -0.04947 0.08993 0.09332 13 4 C 1S 0.20810 -0.17409 -0.39797 -0.10848 0.30670 14 1PX -0.06337 -0.00245 -0.04078 -0.13431 -0.02375 15 1PY -0.05461 0.06601 -0.04554 -0.02914 0.15515 16 1PZ -0.01284 0.01274 -0.00993 0.10040 0.08412 17 5 C 1S 0.28140 -0.14103 -0.20695 0.26595 0.20107 18 1PX 0.00537 -0.07575 -0.08986 -0.02284 0.04684 19 1PY -0.03855 0.08294 -0.03856 -0.11249 0.09378 20 1PZ -0.09330 -0.01304 -0.00258 0.05529 -0.02541 21 6 C 1S 0.19181 -0.24153 -0.09591 0.42686 -0.11567 22 1PX 0.01442 -0.03928 -0.01806 0.01374 -0.04572 23 1PY 0.03432 0.00994 -0.05221 -0.00737 0.12680 24 1PZ -0.08673 0.08978 0.00013 -0.06102 0.04477 25 7 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 26 8 H 1S 0.05763 -0.11253 0.05400 -0.08255 -0.13249 27 9 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 28 10 H 1S 0.04954 -0.06917 -0.03801 0.16713 -0.03782 29 11 C 1S 0.06570 -0.06145 -0.30825 -0.13084 0.34951 30 1PX -0.02852 0.01125 0.04581 -0.01717 -0.06691 31 1PY -0.04289 0.04159 0.11322 0.04130 -0.08182 32 1PZ -0.00970 0.00934 0.02804 0.04018 -0.00301 33 12 H 1S 0.02311 -0.01704 -0.10989 -0.03151 0.14801 34 13 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 35 14 C 1S 0.04764 -0.10521 -0.19954 -0.38182 -0.23702 36 1PX -0.03673 0.05674 0.05800 0.10691 0.06234 37 1PY -0.00377 0.01349 -0.02030 0.00672 0.05325 38 1PZ 0.01884 -0.03122 -0.05767 -0.05818 -0.01887 39 15 H 1S 0.01416 -0.03205 -0.08986 -0.14787 -0.06663 40 16 H 1S 0.01486 -0.03807 -0.05940 -0.14491 -0.11210 41 17 O 1S 0.30021 -0.21734 0.60764 -0.26345 0.34158 42 1PX 0.03635 -0.12765 0.06662 -0.07584 -0.07677 43 1PY 0.08894 0.06051 0.01317 -0.00489 0.07214 44 1PZ 0.11962 -0.08272 0.10007 -0.00299 0.02995 45 18 S 1S 0.52364 0.27504 0.07016 0.03553 0.07390 46 1PX 0.16322 -0.03960 0.04701 0.00410 0.08661 47 1PY 0.12011 0.25517 -0.13300 0.00399 -0.14195 48 1PZ -0.07164 -0.13719 -0.08712 0.10376 0.03375 49 1D 0 -0.00829 -0.00735 -0.00668 0.00903 0.00449 50 1D+1 0.00550 -0.00404 -0.01464 0.01370 -0.00130 51 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03556 52 1D+2 -0.03528 -0.04711 -0.00392 0.00564 0.01545 53 1D-2 -0.01249 0.00647 -0.01876 0.00323 -0.00993 54 19 O 1S 0.39600 0.50359 -0.05790 -0.05224 -0.24434 55 1PX 0.01973 -0.01369 0.00398 -0.00035 0.02215 56 1PY -0.20440 -0.19319 -0.00618 0.01433 0.03716 57 1PZ 0.11581 0.10843 -0.02557 0.01056 -0.02386 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.24430 0.25829 0.20502 0.09709 0.25348 2 1PX 0.04699 -0.09448 0.03852 0.04092 0.04551 3 1PY -0.05025 -0.01288 -0.04208 -0.09849 -0.17997 4 1PZ -0.11032 0.22344 -0.01760 -0.16540 -0.06189 5 2 C 1S 0.29188 -0.27860 -0.07673 0.18796 -0.12187 6 1PX -0.05388 -0.08597 0.09178 0.02582 -0.15025 7 1PY -0.10962 -0.05324 0.03735 -0.19391 -0.17940 8 1PZ 0.03073 0.04269 0.22875 0.00991 0.10691 9 3 C 1S -0.13216 -0.09612 0.13745 -0.23197 -0.18932 10 1PX -0.15861 0.21550 -0.08371 0.11198 0.07975 11 1PY -0.04395 0.11017 0.06660 -0.15645 0.15076 12 1PZ 0.09123 -0.06170 0.12446 -0.15734 0.06715 13 4 C 1S 0.13953 -0.08592 0.09969 -0.23476 0.21487 14 1PX 0.09628 0.17242 0.08277 -0.06606 -0.15746 15 1PY 0.17008 0.16599 -0.07852 0.21314 -0.01742 16 1PZ 0.03817 0.00584 -0.14137 0.11825 0.08788 17 5 C 1S -0.25261 -0.25437 -0.25931 0.11551 0.14289 18 1PX 0.09557 -0.02433 0.01091 -0.20798 0.15186 19 1PY 0.07595 -0.09353 -0.00391 0.09291 0.20948 20 1PZ -0.00895 0.07453 -0.23600 -0.02851 -0.07941 21 6 C 1S -0.12274 0.29727 -0.19204 -0.15758 -0.23566 22 1PX 0.06969 0.02616 0.07713 -0.05053 0.09910 23 1PY -0.14567 -0.21973 -0.17954 0.02750 -0.05268 24 1PZ -0.03851 0.02912 -0.13142 -0.05501 -0.14961 25 7 H 1S 0.13020 0.14226 0.11794 0.08612 0.22393 26 8 H 1S 0.14462 -0.12889 -0.11378 0.16719 -0.05045 27 9 H 1S -0.10406 -0.11229 -0.21293 0.12255 0.08040 28 10 H 1S -0.07065 0.16941 -0.15579 -0.09619 -0.21028 29 11 C 1S 0.35692 0.25821 -0.04413 0.22981 -0.22849 30 1PX -0.01830 0.05801 0.02382 0.01109 -0.14637 31 1PY -0.02967 0.02770 -0.04963 0.15084 -0.19084 32 1PZ -0.00110 -0.01478 -0.05577 0.06189 -0.00924 33 12 H 1S 0.15722 0.11116 -0.06635 0.18523 -0.15601 34 13 H 1S 0.14636 0.15921 -0.00999 0.13138 -0.21013 35 14 C 1S -0.34430 0.26685 -0.15441 0.18245 0.19668 36 1PX 0.02561 0.05471 -0.06222 0.11298 0.19230 37 1PY 0.00381 0.04889 0.02782 -0.04976 0.06930 38 1PZ -0.01144 -0.00269 0.06756 -0.10021 -0.07220 39 15 H 1S -0.14334 0.16642 -0.07917 0.10403 0.18411 40 16 H 1S -0.15034 0.11528 -0.12063 0.16473 0.13537 41 17 O 1S -0.03294 0.24655 -0.16072 -0.17595 0.11018 42 1PX 0.16620 -0.16555 -0.25342 -0.01012 -0.05152 43 1PY -0.14516 0.05294 0.23310 -0.01074 -0.10413 44 1PZ -0.00936 -0.02286 0.10505 0.08416 -0.02103 45 18 S 1S -0.21734 -0.00731 0.33793 0.32135 -0.14075 46 1PX -0.08164 -0.04181 0.06314 0.02665 0.02121 47 1PY 0.12361 -0.07125 -0.15108 -0.02291 0.03157 48 1PZ -0.08432 -0.14070 -0.05563 0.14784 0.01517 49 1D 0 -0.01349 -0.00604 -0.00529 0.01008 -0.00384 50 1D+1 -0.00537 -0.02055 -0.01413 0.01429 0.00828 51 1D-1 -0.03020 0.00417 0.03047 0.01158 0.00746 52 1D+2 -0.01430 -0.01938 0.00573 0.00795 -0.00060 53 1D-2 0.01013 -0.01324 -0.01610 0.00288 0.00888 54 19 O 1S 0.26463 0.07049 -0.32552 -0.28460 0.10181 55 1PX -0.01748 -0.01590 0.02104 0.00549 0.01505 56 1PY 0.00723 -0.02032 -0.10764 -0.07507 0.07272 57 1PZ -0.00593 -0.03420 0.01741 0.08614 -0.01555 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 -0.04208 -0.12473 0.08087 -0.01295 2 1PX -0.09434 -0.13067 -0.02524 -0.11194 0.12360 3 1PY 0.35236 -0.07605 0.15403 -0.03449 -0.30895 4 1PZ -0.13273 0.06236 0.12434 0.30442 -0.00199 5 2 C 1S -0.00311 0.00700 0.10558 -0.15524 0.04806 6 1PX -0.22747 -0.25633 0.09908 -0.08455 0.06340 7 1PY 0.10793 -0.07934 0.05440 0.33906 0.12040 8 1PZ 0.16839 -0.21648 -0.14352 -0.10931 -0.00446 9 3 C 1S -0.13295 -0.04532 -0.16888 0.09425 -0.01327 10 1PX -0.08601 0.00469 -0.16853 -0.05696 -0.31449 11 1PY 0.06036 0.27540 -0.15171 -0.07027 0.02946 12 1PZ 0.08821 0.03587 -0.02131 -0.17569 0.13296 13 4 C 1S -0.06085 0.09492 0.17940 -0.07951 -0.00305 14 1PX 0.00925 0.14689 -0.11171 -0.22348 -0.07303 15 1PY -0.08489 0.04459 0.11456 -0.00186 -0.20179 16 1PZ -0.04609 -0.18054 0.13670 -0.02721 -0.15697 17 5 C 1S -0.03929 -0.09298 -0.18189 0.02270 0.02710 18 1PX 0.03836 -0.17847 0.27259 -0.02744 -0.00054 19 1PY -0.25284 -0.00774 -0.00525 0.21213 0.06932 20 1PZ -0.14367 -0.11608 -0.12941 -0.21903 -0.02192 21 6 C 1S -0.00905 0.06904 0.12736 -0.07229 -0.03175 22 1PX 0.04090 -0.12188 0.06593 0.08609 -0.08244 23 1PY 0.10140 -0.12338 -0.12971 -0.28641 0.02054 24 1PZ -0.31061 0.11048 0.12419 -0.12271 0.32019 25 7 H 1S -0.28087 0.02016 -0.15039 0.08982 0.21572 26 8 H 1S -0.17244 0.06863 0.11854 -0.20886 -0.01398 27 9 H 1S -0.19357 -0.05854 -0.21350 0.02078 0.03603 28 10 H 1S -0.21426 0.13995 0.14546 -0.10112 0.21358 29 11 C 1S 0.06502 -0.07399 -0.03144 0.03946 0.00610 30 1PX 0.13012 0.04963 -0.21852 -0.09890 0.20037 31 1PY 0.11634 -0.17536 -0.18247 0.22721 0.19781 32 1PZ -0.02269 -0.17640 0.04943 0.10613 -0.07997 33 12 H 1S 0.03661 -0.19338 -0.02682 0.18970 0.00923 34 13 H 1S 0.13847 0.00260 -0.18868 -0.01810 0.19626 35 14 C 1S 0.10177 -0.00690 0.07303 0.00691 0.00781 36 1PX 0.23660 0.03127 0.22967 -0.14666 0.29838 37 1PY 0.11337 0.19702 -0.15282 -0.11139 0.15649 38 1PZ -0.08995 0.04066 -0.26044 -0.05409 -0.14931 39 15 H 1S 0.19882 0.10908 0.03203 -0.11816 0.21823 40 16 H 1S 0.08719 -0.09505 0.26885 0.03722 0.07060 41 17 O 1S -0.12989 -0.08880 -0.09064 -0.00584 -0.06457 42 1PX 0.13097 0.34388 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1PZ 0.00000 0.00000 1.03550 39 15 H 1S 0.00000 0.00000 0.00000 0.83925 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84309 41 17 O 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 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.88040 42 1PX 0.00000 1.42255 43 1PY 0.00000 0.00000 1.62661 44 1PZ 0.00000 0.00000 0.00000 1.64286 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85390 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.02941 47 1PY 0.00000 0.77193 48 1PZ 0.00000 0.00000 0.80366 49 1D 0 0.00000 0.00000 0.00000 0.06432 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05044 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.06979 52 1D+2 0.00000 0.08179 53 1D-2 0.00000 0.00000 0.09765 54 19 O 1S 0.00000 0.00000 0.00000 1.88315 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73717 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 1.40793 57 1PZ 0.00000 1.62460 Gross orbital populations: 1 1 1 C 1S 1.12905 2 1PX 1.03427 3 1PY 1.07423 4 1PZ 1.01294 5 2 C 1S 1.10024 6 1PX 0.81763 7 1PY 0.97517 8 1PZ 0.95051 9 3 C 1S 1.10897 10 1PX 0.97836 11 1PY 0.97741 12 1PZ 0.98106 13 4 C 1S 1.08589 14 1PX 0.92678 15 1PY 0.95272 16 1PZ 0.94930 17 5 C 1S 1.13417 18 1PX 1.09040 19 1PY 1.05870 20 1PZ 1.13048 21 6 C 1S 1.10952 22 1PX 0.99176 23 1PY 0.94930 24 1PZ 1.04495 25 7 H 1S 0.83579 26 8 H 1S 0.85104 27 9 H 1S 0.82106 28 10 H 1S 0.85036 29 11 C 1S 1.12049 30 1PX 1.10784 31 1PY 1.04004 32 1PZ 1.08958 33 12 H 1S 0.83919 34 13 H 1S 0.83733 35 14 C 1S 1.12109 36 1PX 1.03324 37 1PY 1.12316 38 1PZ 1.03550 39 15 H 1S 0.83925 40 16 H 1S 0.84309 41 17 O 1S 1.88040 42 1PX 1.42255 43 1PY 1.62661 44 1PZ 1.64286 45 18 S 1S 1.85390 46 1PX 1.02941 47 1PY 0.77193 48 1PZ 0.80366 49 1D 0 0.06432 50 1D+1 0.05044 51 1D-1 0.06979 52 1D+2 0.08179 53 1D-2 0.09765 54 19 O 1S 1.88315 55 1PX 1.73717 56 1PY 1.40793 57 1PZ 1.62460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250487 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843553 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045788 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413743 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095523 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851043 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821064 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850358 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.357958 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839194 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837329 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.312989 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839248 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843089 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572436 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822883 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652838 Mulliken charges: 1 1 C -0.250487 2 C 0.156447 3 C -0.045788 4 C 0.085314 5 C -0.413743 6 C -0.095523 7 H 0.164211 8 H 0.148957 9 H 0.178936 10 H 0.149642 11 C -0.357958 12 H 0.160806 13 H 0.162671 14 C -0.312989 15 H 0.160752 16 H 0.156911 17 O -0.572436 18 S 1.177117 19 O -0.652838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086276 2 C 0.305404 3 C -0.045788 4 C 0.085314 5 C -0.234807 6 C 0.054119 11 C -0.034481 14 C 0.004673 17 O -0.572436 18 S 1.177117 19 O -0.652838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7524 Y= -1.5060 Z= 3.4682 Tot= 3.8552 N-N= 3.528824158584D+02 E-N=-6.338395769042D+02 KE=-3.453724694456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999078 2 O -1.112490 -0.981184 3 O -1.038665 -0.956226 4 O -1.011927 -1.000550 5 O -0.983651 -0.946547 6 O -0.902935 -0.878586 7 O -0.865636 -0.847375 8 O -0.798892 -0.727838 9 O -0.781767 -0.749971 10 O -0.711253 -0.715708 11 O -0.645825 -0.621755 12 O -0.637418 -0.551197 13 O -0.612840 -0.594913 14 O -0.597574 -0.545197 15 O -0.556856 -0.514596 16 O -0.547883 -0.456041 17 O -0.527907 -0.491690 18 O -0.518987 -0.510549 19 O -0.504748 -0.471612 20 O -0.494083 -0.420180 21 O -0.472678 -0.400293 22 O -0.466960 -0.399056 23 O -0.452832 -0.421819 24 O -0.433212 -0.421769 25 O -0.409316 -0.345895 26 O -0.397336 -0.289717 27 O -0.387827 -0.366197 28 O -0.359943 -0.363845 29 O -0.321812 -0.279240 30 V -0.009069 -0.213042 31 V -0.001553 -0.249596 32 V 0.017744 -0.190475 33 V 0.034633 -0.195779 34 V 0.041525 -0.142046 35 V 0.063435 -0.236780 36 V 0.113918 -0.216595 37 V 0.116395 -0.147274 38 V 0.127107 -0.230149 39 V 0.135546 -0.201907 40 V 0.136105 -0.215301 41 V 0.148376 -0.241371 42 V 0.183347 -0.238106 43 V 0.188896 -0.256781 44 V 0.201563 -0.211833 45 V 0.202718 -0.185707 46 V 0.203932 -0.171166 47 V 0.204266 -0.195818 48 V 0.206966 -0.170998 49 V 0.209755 -0.162865 50 V 0.211859 -0.216262 51 V 0.213562 -0.224538 52 V 0.221275 -0.246530 53 V 0.223957 -0.241739 54 V 0.228131 -0.129269 55 V 0.232127 -0.121853 56 V 0.235229 -0.247616 57 V 0.267517 -0.036189 Total kinetic energy from orbitals=-3.453724694456D+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 0.000051587 0.000073324 -0.000035308 2 6 -0.000048897 0.000050385 -0.000032629 3 6 0.000092585 0.000109310 -0.000090743 4 6 0.000095373 0.000227108 0.000066791 5 6 -0.000000618 0.000053478 -0.000031490 6 6 0.000049286 0.000063834 -0.000012841 7 1 0.000006545 0.000019204 -0.000004778 8 1 -0.000009862 0.000010461 0.000000015 9 1 -0.000000584 0.000004545 -0.000003917 10 1 0.000012071 0.000014251 -0.000013217 11 6 0.000102258 -0.000251227 0.000107125 12 1 0.000025765 -0.000043570 -0.000007500 13 1 -0.000000074 -0.000034235 0.000021410 14 6 -0.000052470 -0.000032274 0.000111297 15 1 -0.000023703 -0.000040471 0.000010237 16 1 -0.000001662 -0.000000346 0.000010884 17 8 -0.000065497 -0.000058374 0.000045534 18 16 -0.000144883 0.000099816 0.000004743 19 8 -0.000087219 -0.000265220 -0.000145614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265220 RMS 0.000080426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337455 RMS 0.000100405 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28593 0.29762 Eigenvalues --- 0.31001 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.68674118D-05 EMin= 8.59048173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599531 RMS(Int)= 0.00001360 Iteration 2 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R4 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72939 0.00002 0.00000 -0.00012 -0.00012 2.72926 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R9 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R10 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82038 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R13 3.55215 0.00027 0.00000 0.00134 0.00134 3.55349 R14 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21597 R20 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 A1 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A2 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89749 -0.00014 0.00000 -0.00075 -0.00075 1.89675 A5 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A6 1.86500 -0.00012 0.00000 -0.00037 -0.00037 1.86463 A7 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99568 A8 1.89062 0.00027 0.00000 0.00153 0.00153 1.89215 A9 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A10 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A11 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A12 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A13 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A14 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A15 2.13935 0.00004 0.00000 0.00024 0.00024 2.13958 A16 1.92820 -0.00016 0.00000 -0.00226 -0.00226 1.92595 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80786 0.00029 0.00000 0.00344 0.00344 1.81130 A19 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98859 A20 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A21 1.92215 0.00001 0.00000 0.00031 0.00031 1.92245 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00009 -0.00010 2.15353 A29 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 2.03542 0.00006 0.00000 -0.00009 -0.00009 2.03533 A32 1.69112 -0.00008 0.00000 -0.00002 -0.00002 1.69110 A33 1.86505 0.00034 0.00000 0.00238 0.00238 1.86743 A34 1.94584 -0.00015 0.00000 -0.00082 -0.00082 1.94502 D1 0.92732 0.00011 0.00000 0.00135 0.00135 0.92867 D2 -3.09673 0.00001 0.00000 0.00058 0.00058 -3.09615 D3 -1.10971 -0.00008 0.00000 0.00014 0.00014 -1.10957 D4 -2.23872 0.00010 0.00000 0.00078 0.00078 -2.23793 D5 0.02042 0.00000 0.00000 0.00002 0.00002 0.02043 D6 2.00744 -0.00009 0.00000 -0.00043 -0.00043 2.00701 D7 -0.03334 -0.00002 0.00000 -0.00137 -0.00137 -0.03471 D8 3.11321 -0.00001 0.00000 -0.00035 -0.00035 3.11287 D9 3.13467 -0.00001 0.00000 -0.00076 -0.00076 3.13391 D10 -0.00197 0.00000 0.00000 0.00026 0.00026 -0.00170 D11 -0.89177 -0.00004 0.00000 0.00265 0.00265 -0.88912 D12 2.25431 -0.00008 0.00000 -0.00311 -0.00311 2.25120 D13 3.12867 0.00004 0.00000 0.00338 0.00338 3.13204 D14 -0.00844 0.00000 0.00000 -0.00238 -0.00238 -0.01082 D15 1.12878 -0.00011 0.00000 0.00263 0.00263 1.13142 D16 -2.00833 -0.00015 0.00000 -0.00312 -0.00312 -2.01145 D17 1.03900 0.00006 0.00000 0.00072 0.00072 1.03972 D18 -1.00258 0.00014 0.00000 0.00101 0.00101 -1.00157 D19 -3.12567 0.00002 0.00000 0.00045 0.00045 -3.12522 D20 0.02192 -0.00007 0.00000 -0.00549 -0.00549 0.01643 D21 -3.09629 -0.00011 0.00000 -0.01299 -0.01299 -3.10928 D22 -3.12434 -0.00003 0.00000 0.00051 0.00051 -3.12383 D23 0.04063 -0.00007 0.00000 -0.00699 -0.00699 0.03364 D24 3.13687 0.00004 0.00000 0.00364 0.00364 3.14052 D25 0.00788 0.00002 0.00000 0.00309 0.00309 0.01097 D26 0.00038 -0.00001 0.00000 -0.00291 -0.00291 -0.00253 D27 -3.12861 -0.00003 0.00000 -0.00346 -0.00346 -3.13207 D28 0.85606 0.00014 0.00000 0.00529 0.00529 0.86135 D29 3.10775 0.00002 0.00000 0.00299 0.00299 3.11074 D30 -1.09562 0.00021 0.00000 0.00548 0.00548 -1.09014 D31 -2.30825 0.00017 0.00000 0.01258 0.01258 -2.29568 D32 -0.05657 0.00006 0.00000 0.01028 0.01028 -0.04629 D33 2.02325 0.00024 0.00000 0.01277 0.01277 2.03602 D34 3.12589 0.00004 0.00000 0.00495 0.00495 3.13084 D35 0.00387 0.00000 0.00000 0.00326 0.00326 0.00713 D36 0.00995 0.00000 0.00000 -0.00327 -0.00327 0.00667 D37 -3.11207 -0.00005 0.00000 -0.00497 -0.00497 -3.11704 D38 -0.88121 -0.00012 0.00000 -0.00146 -0.00146 -0.88267 D39 2.25577 -0.00013 0.00000 -0.00241 -0.00241 2.25335 D40 -3.12404 0.00003 0.00000 0.00077 0.00077 -3.12327 D41 0.01293 0.00003 0.00000 -0.00019 -0.00019 0.01274 D42 1.05614 0.00008 0.00000 0.00111 0.00111 1.05725 D43 -2.09007 0.00008 0.00000 0.00015 0.00015 -2.08992 D44 1.08262 -0.00014 0.00000 -0.00160 -0.00160 1.08102 D45 -0.92404 -0.00005 0.00000 -0.00136 -0.00136 -0.92540 D46 -0.93980 -0.00003 0.00000 -0.00017 -0.00018 -0.93998 D47 -2.94646 0.00007 0.00000 0.00006 0.00006 -2.94640 D48 -3.08646 0.00000 0.00000 0.00048 0.00048 -3.08599 D49 1.19006 0.00010 0.00000 0.00072 0.00072 1.19078 D50 -0.05807 -0.00001 0.00000 -0.00060 -0.00060 -0.05867 D51 1.88266 0.00029 0.00000 0.00181 0.00181 1.88447 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018257 0.001800 NO RMS Displacement 0.005995 0.001200 NO Predicted change in Energy=-8.443353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461102 -1.977365 0.595266 2 6 0 0.676117 -1.240647 -0.710115 3 6 0 1.432292 0.053951 -0.422016 4 6 0 0.800853 0.846530 0.662452 5 6 0 -0.422356 0.169258 1.232398 6 6 0 -0.119848 -1.253624 1.565576 7 1 0 0.753437 -3.014078 0.665941 8 1 0 1.114294 -1.854673 -1.522212 9 1 0 -0.882583 0.735561 2.061461 10 1 0 -0.373241 -1.621420 2.552310 11 6 0 1.231431 2.034836 1.093283 12 1 0 0.748210 2.596876 1.878691 13 1 0 2.091891 2.541627 0.680167 14 6 0 2.533243 0.394852 -1.092330 15 1 0 3.085027 1.306878 -0.906582 16 1 0 2.960741 -0.204655 -1.883796 17 8 0 -0.632105 -0.901161 -1.219233 18 16 0 -1.605571 0.080067 -0.226389 19 8 0 -1.723030 1.428849 -0.762213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514268 0.000000 3 C 2.470692 1.526691 0.000000 4 C 2.845054 2.501161 1.484240 0.000000 5 C 2.407162 2.639665 2.487991 1.509893 0.000000 6 C 1.342686 2.410913 2.840671 2.464543 1.492351 7 H 1.079457 2.246011 3.325251 3.860901 3.440492 8 H 2.219330 1.108389 2.225847 3.488194 3.747728 9 H 3.363805 3.743872 3.462787 2.191688 1.104469 10 H 2.157045 3.448124 3.861791 3.322776 2.225108 11 C 4.115724 3.780133 2.502076 1.335321 2.496947 12 H 4.759548 4.629654 3.496811 2.132069 2.771507 13 H 4.804995 4.271171 2.799717 2.130832 3.500648 14 C 3.573397 2.503970 1.333278 2.506880 3.767071 15 H 4.463943 3.511600 2.129828 2.809135 4.262764 16 H 3.941630 2.769533 2.130689 3.500498 4.614740 17 O 2.376073 1.444263 2.410296 2.940838 2.683334 18 S 3.029732 2.680368 3.044267 2.677383 1.880428 19 O 4.267959 3.589544 3.458632 2.956138 2.693844 6 7 8 9 10 6 C 0.000000 7 H 2.161288 0.000000 8 H 3.379171 2.502489 0.000000 9 H 2.187355 4.322478 4.851756 0.000000 10 H 1.083109 2.601401 4.343834 2.460837 0.000000 11 C 3.586500 5.089462 4.688583 2.663557 4.251110 12 H 3.959535 5.740522 5.613950 2.481408 4.416496 13 H 4.481034 5.714676 5.013344 3.743974 5.187750 14 C 4.101321 4.228479 2.694175 4.661582 5.079016 15 H 4.789463 5.155560 3.776002 4.987746 5.700744 16 H 4.742208 4.389329 2.502532 5.587504 5.727277 17 O 2.853383 3.152463 2.012682 3.674853 3.848417 18 S 2.682767 3.991854 3.580508 2.487296 3.483513 19 O 3.896723 5.283191 4.405624 3.026571 4.702354 11 12 13 14 15 11 C 0.000000 12 H 1.079934 0.000000 13 H 1.080692 1.801386 0.000000 14 C 3.026742 4.106363 2.818719 0.000000 15 H 2.822269 3.857791 2.242475 1.082016 0.000000 16 H 4.107169 5.186538 3.856277 1.081010 1.804197 17 O 4.176191 4.872234 4.783374 3.422745 4.334773 18 S 3.689341 4.038066 4.533470 4.240133 4.895859 19 O 3.541035 3.800748 4.227572 4.392492 4.811771 16 17 18 19 16 H 0.000000 17 O 3.719585 0.000000 18 S 4.866135 1.701817 0.000000 19 O 5.085666 2.613031 1.456062 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 0.160135 -1.913932 0.853851 2 6 0 0.477781 -1.396901 -0.533516 3 6 0 1.381962 -0.173581 -0.404177 4 6 0 0.838894 0.831472 0.543405 5 6 0 -0.463830 0.389895 1.166061 6 6 0 -0.339859 -0.998437 1.699238 7 1 0 0.323820 -2.957957 1.073957 8 1 0 0.847555 -2.165583 -1.241274 9 1 0 -0.861468 1.116633 1.896532 10 1 0 -0.647234 -1.192594 2.719507 11 6 0 1.405384 2.008740 0.819468 12 1 0 0.984905 2.727932 1.506648 13 1 0 2.325599 2.347523 0.365237 14 6 0 2.523711 -0.062201 -1.083612 15 1 0 3.179819 0.794955 -1.009004 16 1 0 2.884410 -0.812471 -1.773231 17 8 0 -0.773734 -0.979067 -1.120899 18 16 0 -1.632370 0.239211 -0.299483 19 8 0 -1.579334 1.504549 -1.017971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590095 1.1216331 0.9667334 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 352.8243893141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002490 -0.002409 0.001606 Ang= 0.44 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) = -0.323537061672E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9991 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 -0.000032174 -0.000036406 0.000046879 2 6 -0.000060719 0.000082332 -0.000117452 3 6 0.000009161 -0.000115062 0.000072695 4 6 -0.000048329 0.000001896 0.000072645 5 6 -0.000140875 0.000209421 -0.000239731 6 6 0.000094213 -0.000113731 0.000000549 7 1 0.000008789 0.000000373 0.000005840 8 1 0.000004691 0.000010361 -0.000019905 9 1 -0.000053324 0.000039367 -0.000082505 10 1 0.000000950 -0.000010202 -0.000008023 11 6 0.000118148 -0.000049572 0.000149795 12 1 -0.000014419 0.000013752 -0.000029106 13 1 -0.000017351 0.000018054 -0.000017265 14 6 0.000035791 0.000002965 -0.000018108 15 1 -0.000018263 0.000020658 -0.000028442 16 1 -0.000010564 0.000010666 -0.000026143 17 8 0.000071274 -0.000002554 0.000020177 18 16 0.000007698 0.000154065 0.000229144 19 8 0.000045302 -0.000236383 -0.000011043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239731 RMS 0.000083246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218557 RMS 0.000049428 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= -1.05D-05 DEPred=-8.44D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3041D-02 Trust test= 1.24D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07709 0.08236 0.10416 0.11294 0.12086 Eigenvalues --- 0.13433 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22688 Eigenvalues --- 0.24997 0.25029 0.28306 0.28584 0.29780 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34133 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58391 0.59012 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.57642265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31785 -0.31785 Iteration 1 RMS(Cart)= 0.00484890 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00001019 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R4 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72926 -0.00008 -0.00004 -0.00039 -0.00043 2.72883 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R9 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R10 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R11 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82068 R12 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55349 -0.00018 0.00043 -0.00114 -0.00071 3.55278 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 3.21597 0.00003 -0.00011 -0.00009 -0.00019 3.21577 R20 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A2 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A3 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89675 -0.00003 -0.00024 0.00006 -0.00018 1.89657 A5 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A6 1.86463 -0.00005 -0.00012 -0.00035 -0.00046 1.86417 A7 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A8 1.89215 0.00006 0.00049 0.00008 0.00057 1.89271 A9 1.80291 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A10 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A11 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A12 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A13 1.96160 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A16 1.92595 -0.00006 -0.00072 -0.00111 -0.00183 1.92412 A17 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A18 1.81130 0.00013 0.00109 0.00154 0.00263 1.81394 A19 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A20 1.82918 -0.00006 -0.00027 -0.00017 -0.00043 1.82875 A21 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A22 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A23 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A24 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 2.03533 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A32 1.69110 0.00002 -0.00001 0.00022 0.00022 1.69131 A33 1.86743 0.00006 0.00076 0.00036 0.00112 1.86855 A34 1.94502 -0.00010 -0.00026 -0.00114 -0.00140 1.94362 D1 0.92867 0.00003 0.00043 0.00024 0.00067 0.92934 D2 -3.09615 0.00001 0.00018 0.00050 0.00068 -3.09547 D3 -1.10957 -0.00001 0.00004 0.00030 0.00034 -1.10923 D4 -2.23793 0.00002 0.00025 0.00000 0.00025 -2.23769 D5 0.02043 0.00000 0.00001 0.00025 0.00026 0.02069 D6 2.00701 -0.00001 -0.00014 0.00006 -0.00008 2.00693 D7 -0.03471 0.00000 -0.00044 -0.00066 -0.00110 -0.03581 D8 3.11287 -0.00001 -0.00011 -0.00051 -0.00062 3.11224 D9 3.13391 0.00001 -0.00024 -0.00040 -0.00064 3.13326 D10 -0.00170 -0.00001 0.00008 -0.00025 -0.00016 -0.00187 D11 -0.88912 -0.00003 0.00084 0.00214 0.00298 -0.88614 D12 2.25120 0.00001 -0.00099 0.00447 0.00349 2.25468 D13 3.13204 -0.00002 0.00107 0.00168 0.00275 3.13479 D14 -0.01082 0.00001 -0.00076 0.00401 0.00326 -0.00757 D15 1.13142 -0.00006 0.00084 0.00180 0.00264 1.13406 D16 -2.01145 -0.00003 -0.00099 0.00414 0.00315 -2.00830 D17 1.03972 0.00002 0.00023 0.00084 0.00107 1.04079 D18 -1.00157 0.00005 0.00032 0.00091 0.00124 -1.00033 D19 -3.12522 0.00002 0.00014 0.00099 0.00114 -3.12408 D20 0.01643 -0.00005 -0.00174 -0.00375 -0.00549 0.01094 D21 -3.10928 -0.00003 -0.00413 -0.00456 -0.00869 -3.11797 D22 -3.12383 -0.00008 0.00016 -0.00618 -0.00602 -3.12985 D23 0.03364 -0.00006 -0.00222 -0.00699 -0.00922 0.02442 D24 3.14052 -0.00005 0.00116 -0.00285 -0.00169 3.13883 D25 0.01097 0.00000 0.00098 -0.00023 0.00075 0.01172 D26 -0.00253 -0.00001 -0.00092 -0.00019 -0.00111 -0.00364 D27 -3.13207 0.00004 -0.00110 0.00242 0.00132 -3.13075 D28 0.86135 0.00005 0.00168 0.00318 0.00486 0.86621 D29 3.11074 0.00007 0.00095 0.00324 0.00419 3.11493 D30 -1.09014 0.00009 0.00174 0.00306 0.00480 -1.08534 D31 -2.29568 0.00003 0.00400 0.00397 0.00797 -2.28771 D32 -0.04629 0.00005 0.00327 0.00403 0.00730 -0.03899 D33 2.03602 0.00007 0.00406 0.00385 0.00791 2.04393 D34 3.13084 -0.00004 0.00157 -0.00093 0.00064 3.13149 D35 0.00713 0.00001 0.00104 0.00166 0.00269 0.00982 D36 0.00667 -0.00002 -0.00104 -0.00182 -0.00286 0.00381 D37 -3.11704 0.00004 -0.00158 0.00077 -0.00081 -3.11785 D38 -0.88267 -0.00005 -0.00046 -0.00079 -0.00125 -0.88392 D39 2.25335 -0.00004 -0.00077 -0.00094 -0.00170 2.25165 D40 -3.12327 -0.00002 0.00024 -0.00045 -0.00020 -3.12348 D41 0.01274 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D42 1.05725 0.00003 0.00035 0.00042 0.00077 1.05802 D43 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D44 1.08102 -0.00006 -0.00051 -0.00025 -0.00076 1.08026 D45 -0.92540 0.00002 -0.00043 0.00080 0.00037 -0.92503 D46 -0.93998 -0.00002 -0.00006 0.00041 0.00036 -0.93962 D47 -2.94640 0.00007 0.00002 0.00146 0.00148 -2.94492 D48 -3.08599 -0.00003 0.00015 0.00016 0.00031 -3.08567 D49 1.19078 0.00005 0.00023 0.00121 0.00144 1.19222 D50 -0.05867 0.00002 -0.00019 -0.00088 -0.00107 -0.05974 D51 1.88447 0.00007 0.00057 -0.00070 -0.00012 1.88434 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015684 0.001800 NO RMS Displacement 0.004849 0.001200 NO Predicted change in Energy=-2.634052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461965 -1.975979 0.597455 2 6 0 0.676875 -1.241237 -0.709217 3 6 0 1.431478 0.054647 -0.422714 4 6 0 0.800994 0.846607 0.662927 5 6 0 -0.424320 0.171044 1.230113 6 6 0 -0.121048 -1.251359 1.565914 7 1 0 0.755609 -3.012177 0.670198 8 1 0 1.116146 -1.855927 -1.520245 9 1 0 -0.886448 0.738694 2.057140 10 1 0 -0.375158 -1.617909 2.552911 11 6 0 1.236078 2.031326 1.099101 12 1 0 0.753768 2.592605 1.885573 13 1 0 2.098619 2.536583 0.688467 14 6 0 2.530269 0.397376 -1.095694 15 1 0 3.080145 1.311012 -0.912271 16 1 0 2.956458 -0.201075 -1.888684 17 8 0 -0.631541 -0.904824 -1.219223 18 16 0 -1.606111 0.077867 -0.229091 19 8 0 -1.723869 1.424388 -0.770002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514406 0.000000 3 C 2.470657 1.526703 0.000000 4 C 2.843628 2.501455 1.484361 0.000000 5 C 2.407378 2.639729 2.487845 1.509795 0.000000 6 C 1.342719 2.411018 2.840886 2.463130 1.492637 7 H 1.079455 2.246156 3.325156 3.859058 3.440732 8 H 2.219689 1.108408 2.225826 3.488446 3.747815 9 H 3.364275 3.743906 3.462713 2.191560 1.104428 10 H 2.157035 3.448208 3.862088 3.321026 2.225435 11 C 4.112104 3.780528 2.502272 1.335330 2.496946 12 H 4.755666 4.630031 3.496957 2.132041 2.771547 13 H 4.801056 4.271627 2.799966 2.130846 3.500626 14 C 3.574556 2.503894 1.333306 2.506980 3.766988 15 H 4.465250 3.511540 2.129841 2.809173 4.262700 16 H 3.943814 2.769400 2.130733 3.500626 4.614654 17 O 2.375594 1.444034 2.410614 2.943155 2.683222 18 S 3.029588 2.680034 3.043842 2.679704 1.880050 19 O 4.267354 3.587872 3.457314 2.960076 2.694468 6 7 8 9 10 6 C 0.000000 7 H 2.161323 0.000000 8 H 3.379428 2.502986 0.000000 9 H 2.188024 4.323076 4.851816 0.000000 10 H 1.083094 2.601390 4.344104 2.461865 0.000000 11 C 3.582698 5.084460 4.688933 2.663430 4.245770 12 H 3.955191 5.735043 5.614298 2.481276 4.410016 13 H 4.477202 5.709006 5.013762 3.743835 5.182232 14 C 4.102678 4.229993 2.693949 4.661632 5.080866 15 H 4.791115 5.157290 3.775769 4.987866 5.703086 16 H 4.744301 4.392483 2.502205 5.587541 5.730170 17 O 2.852662 3.151989 2.012367 3.674327 3.847495 18 S 2.682219 3.991844 3.580129 2.486254 3.482878 19 O 3.896814 5.282528 4.403296 3.027240 4.702801 11 12 13 14 15 11 C 0.000000 12 H 1.079905 0.000000 13 H 1.080686 1.801340 0.000000 14 C 3.026854 4.106450 2.818822 0.000000 15 H 2.822242 3.857777 2.242271 1.082007 0.000000 16 H 4.107332 5.186666 3.856471 1.081025 1.804186 17 O 4.181341 4.877586 4.789190 3.421700 4.333678 18 S 3.695692 4.045335 4.540068 4.238245 4.893708 19 O 3.552916 3.815166 4.239755 4.388453 4.807458 16 17 18 19 16 H 0.000000 17 O 3.717147 0.000000 18 S 4.863033 1.701714 0.000000 19 O 5.079276 2.611553 1.455874 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 0.153650 -1.910877 0.859469 2 6 0 0.470076 -1.399952 -0.530587 3 6 0 1.379524 -0.179886 -0.407435 4 6 0 0.844954 0.829005 0.541090 5 6 0 -0.460292 0.396788 1.164792 6 6 0 -0.341353 -0.990519 1.702562 7 1 0 0.313835 -2.954728 1.082942 8 1 0 0.835044 -2.172372 -1.236799 9 1 0 -0.853990 1.128081 1.892785 10 1 0 -0.647674 -1.180009 2.724009 11 6 0 1.422213 2.000460 0.819607 12 1 0 1.008022 2.722270 1.507816 13 1 0 2.344854 2.332287 0.365178 14 6 0 2.518201 -0.073886 -1.092917 15 1 0 3.177257 0.781472 -1.024015 16 1 0 2.872090 -0.826194 -1.783865 17 8 0 -0.781331 -0.979749 -1.115945 18 16 0 -1.632430 0.245540 -0.297332 19 8 0 -1.575219 1.506469 -1.022834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589774 1.1201689 0.9672980 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 352.8108946153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001179 -0.001060 0.002364 Ang= 0.33 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) = -0.323570820395E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 -0.000071575 -0.000021577 0.000040854 2 6 0.000018209 0.000009513 -0.000001772 3 6 -0.000006512 -0.000047350 0.000050370 4 6 0.000043865 -0.000009782 0.000023116 5 6 -0.000129601 0.000044220 -0.000183854 6 6 0.000075759 -0.000089254 0.000001969 7 1 0.000006047 0.000005628 0.000004572 8 1 0.000025408 -0.000007522 0.000012246 9 1 -0.000034902 0.000012647 -0.000020645 10 1 0.000001405 0.000007868 -0.000007344 11 6 -0.000015182 0.000014468 -0.000022665 12 1 0.000007307 -0.000001588 0.000005660 13 1 0.000015470 -0.000010019 0.000020346 14 6 -0.000089536 0.000075981 -0.000103965 15 1 0.000019062 -0.000000965 0.000015026 16 1 0.000019649 -0.000020025 0.000018427 17 8 0.000061672 0.000001431 -0.000073511 18 16 0.000009257 0.000077213 0.000225133 19 8 0.000044198 -0.000040886 -0.000003964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225133 RMS 0.000056488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184484 RMS 0.000026940 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= -3.38D-06 DEPred=-2.63D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2600D-02 Trust test= 1.28D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00380 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03281 0.04952 0.05275 0.05326 0.06998 Eigenvalues --- 0.07800 0.08419 0.10460 0.11243 0.12617 Eigenvalues --- 0.13506 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18472 0.20727 0.23248 Eigenvalues --- 0.24998 0.25030 0.28357 0.28667 0.29797 Eigenvalues --- 0.31379 0.32229 0.32773 0.33206 0.34092 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51627 0.58394 0.59011 Eigenvalues --- 0.92969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.57353441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39087 -0.38940 -0.00147 Iteration 1 RMS(Cart)= 0.00392841 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86181 0.00003 0.00010 0.00012 0.00023 2.86204 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R4 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R5 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R6 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72863 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R9 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R10 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R11 2.82068 0.00008 0.00021 0.00012 0.00033 2.82101 R12 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R13 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R14 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R15 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 R20 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 A1 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A2 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A4 1.89657 0.00002 -0.00007 0.00051 0.00044 1.89701 A5 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A6 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A7 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89271 -0.00004 0.00022 -0.00054 -0.00032 1.89239 A9 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A10 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A11 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A12 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A13 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A14 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A15 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A16 1.92412 -0.00001 -0.00072 -0.00044 -0.00116 1.92296 A17 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A18 1.81394 0.00001 0.00103 0.00043 0.00146 1.81540 A19 1.98924 0.00001 0.00025 0.00001 0.00026 1.98951 A20 1.82875 0.00002 -0.00017 0.00028 0.00011 1.82886 A21 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A22 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02653 A23 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A24 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03498 A32 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A33 1.86855 -0.00002 0.00044 -0.00005 0.00040 1.86895 A34 1.94362 -0.00003 -0.00055 -0.00054 -0.00109 1.94253 D1 0.92934 -0.00002 0.00026 -0.00042 -0.00016 0.92918 D2 -3.09547 -0.00001 0.00027 -0.00022 0.00005 -3.09542 D3 -1.10923 0.00001 0.00013 -0.00001 0.00013 -1.10910 D4 -2.23769 -0.00001 0.00010 -0.00017 -0.00008 -2.23776 D5 0.02069 0.00000 0.00010 0.00003 0.00014 0.02083 D6 2.00693 0.00002 -0.00003 0.00024 0.00021 2.00714 D7 -0.03581 0.00002 -0.00043 -0.00012 -0.00056 -0.03637 D8 3.11224 0.00001 -0.00024 0.00007 -0.00017 3.11207 D9 3.13326 0.00000 -0.00025 -0.00039 -0.00065 3.13261 D10 -0.00187 0.00000 -0.00006 -0.00020 -0.00027 -0.00213 D11 -0.88614 0.00002 0.00117 0.00202 0.00319 -0.88295 D12 2.25468 0.00003 0.00136 0.00314 0.00450 2.25918 D13 3.13479 0.00001 0.00108 0.00185 0.00293 3.13772 D14 -0.00757 0.00002 0.00127 0.00296 0.00423 -0.00333 D15 1.13406 0.00002 0.00104 0.00192 0.00295 1.13701 D16 -2.00830 0.00003 0.00122 0.00303 0.00426 -2.00405 D17 1.04079 0.00000 0.00042 0.00056 0.00098 1.04177 D18 -1.00033 -0.00002 0.00049 0.00027 0.00076 -0.99957 D19 -3.12408 0.00000 0.00045 0.00050 0.00094 -3.12313 D20 0.01094 -0.00003 -0.00216 -0.00274 -0.00490 0.00604 D21 -3.11797 -0.00002 -0.00342 -0.00282 -0.00624 -3.12421 D22 -3.12985 -0.00004 -0.00235 -0.00391 -0.00626 -3.13611 D23 0.02442 -0.00003 -0.00361 -0.00399 -0.00760 0.01682 D24 3.13883 0.00001 -0.00066 0.00044 -0.00021 3.13861 D25 0.01172 -0.00003 0.00030 -0.00208 -0.00178 0.00994 D26 -0.00364 0.00002 -0.00044 0.00171 0.00127 -0.00237 D27 -3.13075 -0.00002 0.00051 -0.00080 -0.00029 -3.13104 D28 0.86621 0.00001 0.00191 0.00208 0.00399 0.87020 D29 3.11493 0.00002 0.00164 0.00178 0.00342 3.11835 D30 -1.08534 -0.00001 0.00189 0.00173 0.00361 -1.08172 D31 -2.28771 0.00000 0.00313 0.00216 0.00529 -2.28242 D32 -0.03899 0.00001 0.00287 0.00185 0.00472 -0.03427 D33 2.04393 -0.00002 0.00311 0.00180 0.00491 2.04884 D34 3.13149 0.00000 0.00026 0.00067 0.00093 3.13242 D35 0.00982 -0.00003 0.00106 -0.00128 -0.00022 0.00960 D36 0.00381 0.00001 -0.00112 0.00059 -0.00053 0.00328 D37 -3.11785 -0.00002 -0.00032 -0.00136 -0.00169 -3.11954 D38 -0.88392 -0.00001 -0.00049 -0.00046 -0.00095 -0.88487 D39 2.25165 0.00000 -0.00067 -0.00064 -0.00131 2.25034 D40 -3.12348 -0.00001 -0.00008 -0.00018 -0.00026 -3.12373 D41 0.01210 0.00000 -0.00025 -0.00036 -0.00061 0.01148 D42 1.05802 0.00001 0.00030 -0.00002 0.00029 1.05831 D43 -2.08959 0.00001 0.00013 -0.00019 -0.00007 -2.08966 D44 1.08026 0.00000 -0.00030 0.00025 -0.00005 1.08021 D45 -0.92503 0.00003 0.00014 0.00079 0.00093 -0.92410 D46 -0.93962 0.00000 0.00014 0.00044 0.00058 -0.93904 D47 -2.94492 0.00003 0.00058 0.00099 0.00157 -2.94335 D48 -3.08567 -0.00001 0.00012 0.00042 0.00054 -3.08513 D49 1.19222 0.00002 0.00056 0.00097 0.00153 1.19375 D50 -0.05974 0.00002 -0.00042 -0.00071 -0.00113 -0.06087 D51 1.88434 -0.00001 -0.00005 -0.00086 -0.00090 1.88344 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012379 0.001800 NO RMS Displacement 0.003929 0.001200 NO Predicted change in Energy=-9.748278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462288 -1.975323 0.599462 2 6 0 0.677809 -1.242072 -0.708085 3 6 0 1.430751 0.055135 -0.423213 4 6 0 0.801166 0.846395 0.663453 5 6 0 -0.425824 0.172055 1.228430 6 6 0 -0.122288 -1.249972 1.566359 7 1 0 0.756865 -3.011123 0.673907 8 1 0 1.118375 -1.857480 -1.517884 9 1 0 -0.889531 0.740642 2.053930 10 1 0 -0.377180 -1.615394 2.553543 11 6 0 1.239132 2.028747 1.103084 12 1 0 0.757882 2.589161 1.890799 13 1 0 2.103837 2.532367 0.695017 14 6 0 2.526845 0.400224 -1.099365 15 1 0 3.075462 1.314911 -0.917353 16 1 0 2.952655 -0.197872 -1.892843 17 8 0 -0.630473 -0.907559 -1.219380 18 16 0 -1.605770 0.076821 -0.231453 19 8 0 -1.722094 1.422000 -0.775748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514525 0.000000 3 C 2.471142 1.526702 0.000000 4 C 2.842714 2.501605 1.484355 0.000000 5 C 2.407400 2.639669 2.487662 1.509781 0.000000 6 C 1.342666 2.411082 2.841414 2.462268 1.492813 7 H 1.079444 2.246262 3.325618 3.857786 3.440766 8 H 2.219796 1.108422 2.225754 3.488523 3.747773 9 H 3.364425 3.743854 3.462638 2.191591 1.104430 10 H 2.157008 3.448273 3.862687 3.319841 2.225593 11 C 4.109707 3.780698 2.502287 1.335308 2.497018 12 H 4.752834 4.630222 3.496954 2.132014 2.771695 13 H 4.798237 4.271843 2.800029 2.130833 3.500684 14 C 3.576539 2.503831 1.333301 2.506903 3.766822 15 H 4.467106 3.511508 2.129856 2.809070 4.262571 16 H 3.946244 2.769283 2.130732 3.500577 4.614468 17 O 2.375381 1.443927 2.410250 2.944656 2.683136 18 S 3.029617 2.679812 3.042647 2.680754 1.879521 19 O 4.266678 3.586279 3.454422 2.961329 2.694329 6 7 8 9 10 6 C 0.000000 7 H 2.161258 0.000000 8 H 3.379478 2.503104 0.000000 9 H 2.188362 4.323289 4.851781 0.000000 10 H 1.083067 2.601374 4.344169 2.462320 0.000000 11 C 3.580236 5.081050 4.689010 2.663556 4.242177 12 H 3.952076 5.730969 5.614418 2.481452 4.405210 13 H 4.474479 5.704828 5.013863 3.743952 5.178174 14 C 4.104527 4.232566 2.693729 4.661629 5.083288 15 H 4.793022 5.159706 3.775565 4.987933 5.705658 16 H 4.746396 4.395916 2.501895 5.587506 5.733019 17 O 2.852340 3.151860 2.012443 3.673994 3.847094 18 S 2.682019 3.992132 3.580139 2.485283 3.482704 19 O 3.896702 5.281981 4.401593 3.027291 4.703057 11 12 13 14 15 11 C 0.000000 12 H 1.079889 0.000000 13 H 1.080678 1.801309 0.000000 14 C 3.026726 4.106306 2.818648 0.000000 15 H 2.822026 3.857539 2.241873 1.082017 0.000000 16 H 4.107258 5.186571 3.856386 1.081037 1.804210 17 O 4.184633 4.881371 4.793168 3.419555 4.331806 18 S 3.699253 4.050019 4.544143 4.235135 4.890528 19 O 3.559075 3.824006 4.246624 4.382036 4.800840 16 17 18 19 16 H 0.000000 17 O 3.714299 0.000000 18 S 4.859518 1.701825 0.000000 19 O 5.071999 2.610611 1.455781 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 0.146556 -1.909821 0.862501 2 6 0 0.463816 -1.402455 -0.528798 3 6 0 1.377409 -0.185144 -0.409125 4 6 0 0.849421 0.825792 0.540900 5 6 0 -0.458395 0.400731 1.164100 6 6 0 -0.344642 -0.986276 1.704251 7 1 0 0.303337 -2.953790 1.087773 8 1 0 0.825563 -2.177435 -1.233882 9 1 0 -0.849278 1.134930 1.890686 10 1 0 -0.651066 -1.172814 2.726182 11 6 0 1.434812 1.992545 0.822060 12 1 0 1.025707 2.715624 1.511951 13 1 0 2.360235 2.318567 0.369106 14 6 0 2.513282 -0.082256 -1.099703 15 1 0 3.175144 0.771162 -1.033553 16 1 0 2.862551 -0.836046 -1.791405 17 8 0 -0.786589 -0.978923 -1.113632 18 16 0 -1.631591 0.251875 -0.296740 19 8 0 -1.568448 1.510311 -1.025883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584497 1.1196974 0.9681608 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 352.8159495120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000410 -0.000465 0.002119 Ang= 0.25 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) = -0.323582960414E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9991 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 -0.000020456 -0.000013211 -0.000027165 2 6 0.000035746 -0.000027862 0.000053091 3 6 -0.000015538 -0.000027352 0.000015181 4 6 0.000027759 0.000011056 -0.000021562 5 6 -0.000091841 -0.000026721 -0.000077838 6 6 0.000032190 -0.000027799 0.000037631 7 1 -0.000001791 -0.000002376 -0.000005708 8 1 0.000017647 -0.000011750 0.000024546 9 1 -0.000009288 0.000004069 0.000018786 10 1 -0.000003381 0.000010407 -0.000000017 11 6 0.000008437 0.000001878 0.000017255 12 1 -0.000009406 0.000011613 -0.000008359 13 1 -0.000000334 0.000003647 -0.000000968 14 6 0.000006142 0.000013117 -0.000021554 15 1 -0.000006557 0.000018157 -0.000013987 16 1 -0.000003589 0.000000470 -0.000007572 17 8 0.000020233 -0.000017938 -0.000098493 18 16 0.000002206 0.000001380 0.000130808 19 8 0.000011822 0.000079214 -0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130808 RMS 0.000033779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085554 RMS 0.000021554 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= -1.21D-06 DEPred=-9.75D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 5.0454D-01 5.9242D-02 Trust test= 1.25D+00 RLast= 1.97D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12934 Eigenvalues --- 0.14081 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18219 0.20717 0.22105 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32366 0.32781 0.33252 0.33749 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51920 0.58389 0.59050 Eigenvalues --- 0.94220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.27579471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37412 -0.25281 -0.27593 0.15462 Iteration 1 RMS(Cart)= 0.00241539 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R4 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R5 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R6 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R9 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R10 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R11 2.82101 0.00004 0.00023 -0.00008 0.00014 2.82115 R12 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R13 3.55178 -0.00009 -0.00067 0.00006 -0.00061 3.55117 R14 2.04670 0.00000 -0.00001 -0.00001 -0.00003 2.04667 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 R20 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 A1 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A2 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A3 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A4 1.89701 0.00003 0.00026 0.00033 0.00058 1.89759 A5 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A7 1.99550 0.00000 -0.00004 -0.00003 -0.00008 1.99542 A8 1.89239 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A9 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A10 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A11 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A12 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A13 1.96120 0.00000 -0.00009 -0.00005 -0.00014 1.96106 A14 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A15 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A16 1.92296 0.00001 -0.00031 -0.00015 -0.00045 1.92251 A17 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A18 1.81540 -0.00003 0.00033 -0.00001 0.00033 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82886 0.00004 0.00012 0.00026 0.00039 1.82925 A21 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A22 2.02653 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A23 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A24 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 2.03498 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.86895 -0.00003 -0.00008 0.00007 -0.00001 1.86894 A34 1.94253 0.00001 -0.00045 0.00006 -0.00039 1.94213 D1 0.92918 -0.00002 -0.00019 -0.00033 -0.00051 0.92867 D2 -3.09542 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D3 -1.10910 0.00001 0.00007 -0.00019 -0.00012 -1.10923 D4 -2.23776 -0.00001 -0.00012 -0.00034 -0.00046 -2.23822 D5 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D6 2.00714 0.00002 0.00014 -0.00021 -0.00007 2.00707 D7 -0.03637 0.00001 -0.00013 0.00013 0.00000 -0.03637 D8 3.11207 0.00001 -0.00009 0.00005 -0.00004 3.11203 D9 3.13261 0.00001 -0.00020 0.00015 -0.00005 3.13256 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 -0.88295 0.00002 0.00115 0.00092 0.00207 -0.88088 D12 2.25918 0.00002 0.00259 0.00141 0.00399 2.26318 D13 3.13772 0.00001 0.00091 0.00108 0.00199 3.13971 D14 -0.00333 0.00002 0.00235 0.00157 0.00392 0.00058 D15 1.13701 0.00003 0.00102 0.00103 0.00205 1.13906 D16 -2.00405 0.00004 0.00246 0.00152 0.00398 -2.00007 D17 1.04177 -0.00001 0.00038 0.00026 0.00064 1.04241 D18 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D19 -3.12313 -0.00001 0.00042 0.00005 0.00047 -3.12266 D20 0.00604 -0.00001 -0.00165 -0.00113 -0.00278 0.00326 D21 -3.12421 -0.00001 -0.00138 -0.00133 -0.00271 -3.12692 D22 -3.13611 -0.00002 -0.00315 -0.00164 -0.00479 -3.14090 D23 0.01682 -0.00002 -0.00288 -0.00183 -0.00471 0.01211 D24 3.13861 -0.00002 -0.00085 -0.00089 -0.00174 3.13688 D25 0.00994 0.00000 -0.00105 -0.00008 -0.00113 0.00882 D26 -0.00237 -0.00001 0.00079 -0.00033 0.00046 -0.00191 D27 -3.13104 0.00001 0.00059 0.00048 0.00106 -3.12997 D28 0.87020 -0.00001 0.00126 0.00084 0.00210 0.87230 D29 3.11835 -0.00001 0.00133 0.00033 0.00166 3.12001 D30 -1.08172 -0.00004 0.00109 0.00060 0.00169 -1.08004 D31 -2.28242 -0.00001 0.00100 0.00103 0.00203 -2.28039 D32 -0.03427 -0.00001 0.00106 0.00052 0.00159 -0.03268 D33 2.04884 -0.00004 0.00082 0.00079 0.00161 2.05046 D34 3.13242 -0.00001 -0.00034 -0.00020 -0.00053 3.13188 D35 0.00960 0.00000 -0.00026 -0.00003 -0.00029 0.00931 D36 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D37 -3.11954 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D38 -0.88487 0.00001 -0.00028 -0.00027 -0.00055 -0.88542 D39 2.25034 0.00001 -0.00032 -0.00019 -0.00051 2.24983 D40 -3.12373 0.00000 -0.00024 0.00009 -0.00015 -3.12388 D41 0.01148 0.00000 -0.00028 0.00017 -0.00010 0.01138 D42 1.05831 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D43 -2.08966 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D44 1.08021 0.00002 0.00014 0.00023 0.00037 1.08058 D45 -0.92410 0.00001 0.00060 0.00013 0.00074 -0.92336 D46 -0.93904 0.00001 0.00029 0.00029 0.00058 -0.93846 D47 -2.94335 0.00000 0.00076 0.00019 0.00095 -2.94240 D48 -3.08513 0.00000 0.00017 0.00034 0.00050 -3.08463 D49 1.19375 0.00000 0.00064 0.00024 0.00087 1.19462 D50 -0.06087 0.00000 -0.00046 -0.00034 -0.00080 -0.06168 D51 1.88344 -0.00003 -0.00063 -0.00022 -0.00085 1.88258 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007589 0.001800 NO RMS Displacement 0.002416 0.001200 NO Predicted change in Energy=-3.375596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462100 -1.975461 0.600780 2 6 0 0.678747 -1.242921 -0.706987 3 6 0 1.430813 0.054998 -0.422951 4 6 0 0.801624 0.845905 0.664213 5 6 0 -0.426494 0.172273 1.227761 6 6 0 -0.123279 -1.249636 1.566810 7 1 0 0.756664 -3.011207 0.675988 8 1 0 1.120299 -1.858921 -1.515788 9 1 0 -0.891045 0.741290 2.052547 10 1 0 -0.379085 -1.614424 2.553975 11 6 0 1.240653 2.027317 1.105304 12 1 0 0.759347 2.587663 1.893031 13 1 0 2.106264 2.530306 0.698387 14 6 0 2.524748 0.401998 -1.101657 15 1 0 3.071840 1.317957 -0.921369 16 1 0 2.949798 -0.195435 -1.896054 17 8 0 -0.629144 -0.908817 -1.219657 18 16 0 -1.604759 0.076961 -0.233057 19 8 0 -1.719183 1.421817 -0.778617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514531 0.000000 3 C 2.471678 1.526720 0.000000 4 C 2.842429 2.501695 1.484365 0.000000 5 C 2.407378 2.639618 2.487609 1.509848 0.000000 6 C 1.342648 2.411108 2.841905 2.461995 1.492890 7 H 1.079442 2.246225 3.326223 3.857392 3.440765 8 H 2.219609 1.108415 2.225712 3.488558 3.747717 9 H 3.364427 3.743844 3.462675 2.191700 1.104472 10 H 2.157061 3.448317 3.863262 3.319412 2.225618 11 C 4.108883 3.780819 2.502352 1.335306 2.497111 12 H 4.751880 4.630331 3.497003 2.132018 2.771806 13 H 4.797368 4.272016 2.800140 2.130836 3.500774 14 C 3.578423 2.503845 1.333320 2.506891 3.766801 15 H 4.469259 3.511545 2.129895 2.809054 4.262592 16 H 3.948583 2.769256 2.130742 3.500572 4.614410 17 O 2.375402 1.443965 2.409793 2.945355 2.683222 18 S 3.029789 2.679756 3.041585 2.680867 1.879197 19 O 4.266406 3.585530 3.452125 2.961064 2.694059 6 7 8 9 10 6 C 0.000000 7 H 2.161248 0.000000 8 H 3.379368 2.502774 0.000000 9 H 2.188423 4.323320 4.851765 0.000000 10 H 1.083051 2.601492 4.344065 2.462300 0.000000 11 C 3.579346 5.079890 4.689078 2.663695 4.240811 12 H 3.950989 5.729620 5.614485 2.481599 4.403455 13 H 4.473588 5.703533 5.013981 3.744088 5.176771 14 C 4.106173 4.235104 2.693647 4.661734 5.085454 15 H 4.795034 5.162678 3.775500 4.988104 5.708393 16 H 4.748323 4.399296 2.501770 5.587574 5.735656 17 O 2.852448 3.151822 2.012696 3.674067 3.847169 18 S 2.682194 3.992426 3.580360 2.484896 3.482902 19 O 3.896742 5.281798 4.401059 3.027279 4.703274 11 12 13 14 15 11 C 0.000000 12 H 1.079887 0.000000 13 H 1.080677 1.801291 0.000000 14 C 3.026753 4.106327 2.818684 0.000000 15 H 2.822028 3.857541 2.241815 1.082033 0.000000 16 H 4.107305 5.186605 3.856467 1.081046 1.804234 17 O 4.185985 4.882838 4.794676 3.417484 4.329524 18 S 3.700198 4.051280 4.545127 4.232368 4.887169 19 O 3.560396 3.826227 4.247862 4.376681 4.794274 16 17 18 19 16 H 0.000000 17 O 3.711502 0.000000 18 S 4.856309 1.702046 0.000000 19 O 5.065920 2.610470 1.455804 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 0.141343 -1.910378 0.862972 2 6 0 0.460465 -1.403881 -0.528224 3 6 0 1.376412 -0.188265 -0.409085 4 6 0 0.851635 0.823124 0.542251 5 6 0 -0.458071 0.401656 1.164084 6 6 0 -0.347969 -0.985635 1.704475 7 1 0 0.295541 -2.954710 1.088333 8 1 0 0.820915 -2.179933 -1.232783 9 1 0 -0.847635 1.136851 1.890437 10 1 0 -0.655361 -1.171252 2.726266 11 6 0 1.440992 1.987369 0.825505 12 1 0 1.033878 2.711023 1.515968 13 1 0 2.367901 2.310734 0.373689 14 6 0 2.510447 -0.086056 -1.102814 15 1 0 3.173159 0.766849 -1.038300 16 1 0 2.856922 -0.839704 -1.796089 17 8 0 -0.788708 -0.977486 -1.113705 18 16 0 -1.630448 0.256200 -0.297339 19 8 0 -1.562501 1.514153 -1.026929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576675 1.1198726 0.9688664 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 352.8225062666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000192 0.000034 0.001287 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) = -0.323587823894E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 0.000000217 0.000008086 -0.000031153 2 6 0.000036010 -0.000025276 0.000061480 3 6 -0.000018317 -0.000000454 -0.000014675 4 6 0.000009314 0.000011149 -0.000029140 5 6 -0.000019324 -0.000030442 -0.000001024 6 6 -0.000005266 0.000001538 0.000018173 7 1 -0.000003334 -0.000006066 -0.000003831 8 1 0.000003977 -0.000004422 0.000011259 9 1 0.000006544 0.000000029 0.000015159 10 1 0.000000896 0.000005151 0.000001465 11 6 -0.000008694 -0.000000516 0.000002676 12 1 -0.000002043 0.000003089 0.000000175 13 1 0.000003611 -0.000000936 0.000002373 14 6 -0.000012501 0.000013596 -0.000017551 15 1 0.000001189 0.000001296 0.000001797 16 1 0.000004599 -0.000006091 0.000005450 17 8 0.000003455 -0.000012237 -0.000047050 18 16 0.000002097 -0.000038600 0.000035633 19 8 -0.000002429 0.000081106 -0.000011216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081106 RMS 0.000020201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079319 RMS 0.000013219 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= -4.86D-07 DEPred=-3.38D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03752 0.04961 0.05281 0.05393 0.06936 Eigenvalues --- 0.08022 0.08233 0.10620 0.11449 0.12228 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21731 Eigenvalues --- 0.25011 0.25048 0.28146 0.28692 0.29758 Eigenvalues --- 0.31310 0.32188 0.32782 0.33181 0.33624 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37609 0.51870 0.58404 0.59073 Eigenvalues --- 0.94156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.23727917D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53791 -0.55296 -0.17335 0.23559 -0.04718 Iteration 1 RMS(Cart)= 0.00077113 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R4 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R9 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R10 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R11 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R12 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R13 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R14 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R15 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 R20 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A4 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A5 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A6 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A7 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A8 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A9 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A10 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A11 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A12 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A13 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A14 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A15 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A16 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A17 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A18 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A19 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A20 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A21 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A22 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A23 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A24 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A34 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 D1 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D2 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09593 D3 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D4 -2.23822 -0.00001 -0.00026 -0.00022 -0.00047 -2.23869 D5 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D6 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D7 -0.03637 0.00001 0.00015 -0.00009 0.00006 -0.03631 D8 3.11203 0.00001 0.00008 -0.00002 0.00007 3.11210 D9 3.13256 0.00000 0.00007 0.00010 0.00016 3.13272 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 -0.88088 0.00001 0.00063 0.00020 0.00083 -0.88006 D12 2.26318 0.00001 0.00128 0.00007 0.00134 2.26452 D13 3.13971 0.00001 0.00067 0.00006 0.00073 3.14044 D14 0.00058 0.00000 0.00132 -0.00007 0.00125 0.00183 D15 1.13906 0.00002 0.00068 0.00020 0.00088 1.13994 D16 -2.00007 0.00002 0.00133 0.00006 0.00140 -1.99867 D17 1.04241 0.00000 0.00016 0.00010 0.00026 1.04267 D18 -0.99931 -0.00002 -0.00006 0.00003 -0.00003 -0.99934 D19 -3.12266 0.00000 0.00005 0.00009 0.00014 -3.12253 D20 0.00326 0.00000 -0.00065 -0.00021 -0.00085 0.00240 D21 -3.12692 -0.00001 -0.00034 -0.00048 -0.00082 -3.12773 D22 -3.14090 0.00000 -0.00132 -0.00007 -0.00139 3.14089 D23 0.01211 0.00000 -0.00102 -0.00034 -0.00136 0.01075 D24 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D25 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D26 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D27 -3.12997 -0.00001 0.00016 -0.00023 -0.00007 -3.13004 D28 0.87230 -0.00001 0.00040 0.00006 0.00047 0.87277 D29 3.12001 -0.00001 0.00019 0.00011 0.00031 3.12031 D30 -1.08004 -0.00002 0.00021 0.00009 0.00030 -1.07974 D31 -2.28039 0.00000 0.00010 0.00033 0.00043 -2.27996 D32 -0.03268 0.00000 -0.00011 0.00038 0.00027 -0.03242 D33 2.05046 -0.00002 -0.00009 0.00036 0.00026 2.05072 D34 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D35 0.00931 0.00000 -0.00051 0.00030 -0.00021 0.00911 D36 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D37 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D38 -0.88542 0.00001 -0.00012 0.00011 0.00000 -0.88543 D39 2.24983 0.00001 -0.00005 0.00004 -0.00001 2.24982 D40 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D41 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D42 1.05813 -0.00001 -0.00019 0.00004 -0.00016 1.05798 D43 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D44 1.08058 0.00002 0.00026 0.00009 0.00035 1.08093 D45 -0.92336 0.00000 0.00025 0.00003 0.00028 -0.92309 D46 -0.93846 0.00001 0.00023 0.00008 0.00030 -0.93816 D47 -2.94240 -0.00001 0.00021 0.00001 0.00023 -2.94218 D48 -3.08463 0.00000 0.00023 0.00000 0.00022 -3.08441 D49 1.19462 -0.00001 0.00021 -0.00006 0.00014 1.19476 D50 -0.06168 0.00000 -0.00024 -0.00011 -0.00035 -0.06203 D51 1.88258 -0.00002 -0.00034 -0.00017 -0.00051 1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-7.285907D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461982 -1.975623 0.601191 2 6 0 0.679142 -1.243282 -0.706531 3 6 0 1.430789 0.054960 -0.422940 4 6 0 0.801713 0.845744 0.664375 5 6 0 -0.426618 0.172202 1.227666 6 6 0 -0.123622 -1.249676 1.566993 7 1 0 0.756332 -3.011431 0.676524 8 1 0 1.121053 -1.859530 -1.514932 9 1 0 -0.891264 0.741303 2.052375 10 1 0 -0.379757 -1.614277 2.554137 11 6 0 1.240877 2.026971 1.105826 12 1 0 0.759480 2.587271 1.893536 13 1 0 2.106705 2.529861 0.699241 14 6 0 2.523990 0.402607 -1.102505 15 1 0 3.070586 1.318977 -0.922764 16 1 0 2.949008 -0.194799 -1.896945 17 8 0 -0.628560 -0.909136 -1.219825 18 16 0 -1.604211 0.077249 -0.233622 19 8 0 -1.717718 1.422272 -0.779142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 1.079452 2.246142 3.326631 3.857461 3.440734 8 H 2.219421 1.108404 2.225681 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104498 10 H 2.157103 3.448313 3.863602 3.319454 2.225585 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 4.751701 4.630328 3.497044 2.132027 2.771781 13 H 4.797303 4.272088 2.800230 2.130838 3.500787 14 C 3.579167 2.503839 1.333325 2.506885 3.766812 15 H 4.470083 3.511542 2.129905 2.809046 4.262613 16 H 3.949344 2.769241 2.130741 3.500566 4.614405 17 O 2.375452 1.444025 2.409445 2.945419 2.683335 18 S 3.029909 2.679766 3.040981 2.680570 1.879124 19 O 4.266392 3.585441 3.451017 2.960348 2.693862 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502474 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462147 0.000000 11 C 3.579238 5.079821 4.689095 2.663629 4.240607 12 H 3.950781 5.729450 5.614484 2.481488 4.403097 13 H 4.473506 5.703503 5.014063 3.744026 5.176583 14 C 4.106837 4.236180 2.693621 4.661753 5.086315 15 H 4.795814 5.163906 3.775480 4.988127 5.709438 16 H 4.748967 4.400453 2.501736 5.587585 5.736525 17 O 2.852592 3.151779 2.012830 3.674269 3.847325 18 S 2.682366 3.992553 3.580494 2.484964 3.483123 19 O 3.896768 5.281819 4.401163 3.027248 4.703352 11 12 13 14 15 11 C 0.000000 12 H 1.079892 0.000000 13 H 1.080679 1.801291 0.000000 14 C 3.026823 4.106399 2.818798 0.000000 15 H 2.822103 3.857632 2.241920 1.082038 0.000000 16 H 4.107384 5.186684 3.856608 1.081050 1.804253 17 O 4.186188 4.883087 4.794913 3.416579 4.328558 18 S 3.700009 4.051179 4.544936 4.231178 4.885748 19 O 3.559782 3.825826 4.247185 4.374514 4.791571 16 17 18 19 16 H 0.000000 17 O 3.710494 0.000000 18 S 4.855148 1.702189 0.000000 19 O 5.063866 2.610734 1.455872 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 0.139614 -1.910895 0.862732 2 6 0 0.459720 -1.404293 -0.528134 3 6 0 1.376085 -0.189023 -0.408880 4 6 0 0.851959 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349392 -0.986058 1.704309 7 1 0 0.292874 -2.955437 1.087808 8 1 0 0.820061 -2.180528 -1.232529 9 1 0 -0.847544 1.136667 1.890729 10 1 0 -0.657329 -1.171670 2.725933 11 6 0 1.442159 1.985796 0.827169 12 1 0 1.035345 2.709400 1.517869 13 1 0 2.369535 2.308655 0.375945 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172469 0.766164 -1.039055 16 1 0 2.855667 -0.840235 -1.796979 17 8 0 -0.788905 -0.976903 -1.114206 18 16 0 -1.629880 0.257549 -0.297911 19 8 0 -1.560082 1.515807 -1.026936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201249 0.9691570 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 352.8268311566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000127 0.000360 Ang= -0.05 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) = -0.323588813628E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000001548 0.000006292 -0.000007997 2 6 0.000015677 -0.000003739 0.000016658 3 6 0.000002496 0.000003392 0.000001015 4 6 0.000008702 0.000005694 -0.000013480 5 6 0.000001841 -0.000008535 0.000015717 6 6 -0.000003598 0.000006891 0.000001626 7 1 -0.000000974 -0.000003404 0.000001077 8 1 0.000000792 -0.000001374 -0.000002730 9 1 0.000002368 -0.000000542 0.000000814 10 1 0.000000847 -0.000000530 -0.000000468 11 6 -0.000003874 -0.000002412 -0.000001022 12 1 0.000001486 -0.000001296 0.000001380 13 1 0.000000711 -0.000000670 0.000000249 14 6 0.000002535 -0.000000408 0.000005066 15 1 -0.000003251 0.000001184 -0.000002006 16 1 -0.000000902 0.000000002 -0.000000059 17 8 -0.000019256 0.000001632 0.000000437 18 16 -0.000001297 -0.000027839 -0.000014184 19 8 -0.000002754 0.000025661 -0.000002093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027839 RMS 0.000007802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024706 RMS 0.000003941 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= -9.90D-08 DEPred=-7.29D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03854 0.04961 0.05279 0.05323 0.07016 Eigenvalues --- 0.07155 0.08247 0.10000 0.11240 0.11813 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20685 0.22399 Eigenvalues --- 0.24955 0.25056 0.28109 0.28697 0.29817 Eigenvalues --- 0.31376 0.31937 0.32793 0.33195 0.33905 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37632 0.51681 0.58427 0.59224 Eigenvalues --- 0.91263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.08466584D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09847 -0.09113 -0.03498 0.03158 -0.00394 Iteration 1 RMS(Cart)= 0.00008214 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R4 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R9 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R11 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R12 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R13 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R20 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 A1 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A2 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A3 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A4 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A5 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A6 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A7 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A8 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A9 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A10 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A14 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A15 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A16 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A17 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A18 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A19 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A20 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A21 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A22 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A23 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A24 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A34 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 D1 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D2 -3.09593 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D3 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D4 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D5 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D6 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D9 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D12 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D13 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D14 0.00183 0.00000 0.00005 0.00006 0.00010 0.00194 D15 1.13994 0.00000 0.00003 0.00002 0.00005 1.13999 D16 -1.99867 0.00000 0.00006 0.00007 0.00013 -1.99854 D17 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D18 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99935 D19 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D20 0.00240 0.00000 0.00001 -0.00003 -0.00002 0.00238 D21 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D22 3.14089 0.00000 -0.00002 -0.00008 -0.00011 3.14078 D23 0.01075 0.00000 0.00001 -0.00018 -0.00018 0.01057 D24 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D25 0.00816 0.00000 -0.00002 -0.00003 -0.00005 0.00810 D26 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D27 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D28 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D29 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D30 -1.07974 0.00000 -0.00004 0.00002 -0.00002 -1.07976 D31 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D32 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D33 2.05072 0.00000 -0.00007 0.00012 0.00005 2.05077 D34 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D35 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D36 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D37 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D38 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D39 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D40 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D41 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D42 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D43 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D44 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D45 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D46 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D47 -2.94218 0.00000 -0.00001 -0.00004 -0.00005 -2.94222 D48 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D49 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00005 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.086966D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(8,2,17) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,18) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.8221 -DE/DX = 0.0 ! ! A21 A(9,5,18) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6726 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.6087 -DE/DX = 0.0 ! ! A26 A(4,11,13) 123.4198 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9636 -DE/DX = 0.0 ! ! A28 A(3,14,15) 123.3897 -DE/DX = 0.0 ! ! A29 A(3,14,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5649 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(5,18,19) 107.0712 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.3834 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.2676 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.1618 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.3099 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.4919 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 129.7474 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 0.105 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -114.5155 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -57.2579 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1377 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2058 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 179.9596 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 179.7087 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 0.4674 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -0.097 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6321 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -1.8572 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 117.4975 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) 179.431 -DE/DX = 0.0 ! ! D35 D(3,4,11,13) 0.5217 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,13) -178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 128.9054 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 0.6584 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(18,5,6,10) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) -52.889 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -53.7526 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -168.5742 -DE/DX = 0.0 ! ! D48 D(9,5,18,17) -176.7235 -DE/DX = 0.0 ! ! D49 D(9,5,18,19) 68.4549 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.5541 -DE/DX = 0.0 ! ! D51 D(2,17,18,19) 107.8348 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461982 -1.975623 0.601191 2 6 0 0.679142 -1.243282 -0.706531 3 6 0 1.430789 0.054960 -0.422940 4 6 0 0.801713 0.845744 0.664375 5 6 0 -0.426618 0.172202 1.227666 6 6 0 -0.123622 -1.249676 1.566993 7 1 0 0.756332 -3.011431 0.676524 8 1 0 1.121053 -1.859530 -1.514932 9 1 0 -0.891264 0.741303 2.052375 10 1 0 -0.379757 -1.614277 2.554137 11 6 0 1.240877 2.026971 1.105826 12 1 0 0.759480 2.587271 1.893536 13 1 0 2.106705 2.529861 0.699241 14 6 0 2.523990 0.402607 -1.102505 15 1 0 3.070586 1.318977 -0.922764 16 1 0 2.949008 -0.194799 -1.896945 17 8 0 -0.628560 -0.909136 -1.219825 18 16 0 -1.604211 0.077249 -0.233622 19 8 0 -1.717718 1.422272 -0.779142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 1.079452 2.246142 3.326631 3.857461 3.440734 8 H 2.219421 1.108404 2.225681 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104498 10 H 2.157103 3.448313 3.863602 3.319454 2.225585 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 4.751701 4.630328 3.497044 2.132027 2.771781 13 H 4.797303 4.272088 2.800230 2.130838 3.500787 14 C 3.579167 2.503839 1.333325 2.506885 3.766812 15 H 4.470083 3.511542 2.129905 2.809046 4.262613 16 H 3.949344 2.769241 2.130741 3.500566 4.614405 17 O 2.375452 1.444025 2.409445 2.945419 2.683335 18 S 3.029909 2.679766 3.040981 2.680570 1.879124 19 O 4.266392 3.585441 3.451017 2.960348 2.693862 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502474 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462147 0.000000 11 C 3.579238 5.079821 4.689095 2.663629 4.240607 12 H 3.950781 5.729450 5.614484 2.481488 4.403097 13 H 4.473506 5.703503 5.014063 3.744026 5.176583 14 C 4.106837 4.236180 2.693621 4.661753 5.086315 15 H 4.795814 5.163906 3.775480 4.988127 5.709438 16 H 4.748967 4.400453 2.501736 5.587585 5.736525 17 O 2.852592 3.151779 2.012830 3.674269 3.847325 18 S 2.682366 3.992553 3.580494 2.484964 3.483123 19 O 3.896768 5.281819 4.401163 3.027248 4.703352 11 12 13 14 15 11 C 0.000000 12 H 1.079892 0.000000 13 H 1.080679 1.801291 0.000000 14 C 3.026823 4.106399 2.818798 0.000000 15 H 2.822103 3.857632 2.241920 1.082038 0.000000 16 H 4.107384 5.186684 3.856608 1.081050 1.804253 17 O 4.186188 4.883087 4.794913 3.416579 4.328558 18 S 3.700009 4.051179 4.544936 4.231178 4.885748 19 O 3.559782 3.825826 4.247185 4.374514 4.791571 16 17 18 19 16 H 0.000000 17 O 3.710494 0.000000 18 S 4.855148 1.702189 0.000000 19 O 5.063866 2.610734 1.455872 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 0.139614 -1.910895 0.862732 2 6 0 0.459720 -1.404293 -0.528134 3 6 0 1.376085 -0.189023 -0.408880 4 6 0 0.851959 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349392 -0.986058 1.704309 7 1 0 0.292874 -2.955437 1.087808 8 1 0 0.820061 -2.180528 -1.232529 9 1 0 -0.847544 1.136667 1.890729 10 1 0 -0.657329 -1.171670 2.725933 11 6 0 1.442159 1.985796 0.827169 12 1 0 1.035345 2.709400 1.517869 13 1 0 2.369535 2.308655 0.375945 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172469 0.766164 -1.039055 16 1 0 2.855667 -0.840235 -1.796979 17 8 0 -0.788905 -0.976903 -1.114206 18 16 0 -1.629880 0.257549 -0.297911 19 8 0 -1.560082 1.515807 -1.026936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201249 0.9691570 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 26 8 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 29 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 30 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 31 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 32 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 33 12 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 34 13 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 35 14 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 36 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 37 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 38 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 39 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 40 16 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 41 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 42 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 43 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 44 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 45 18 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 46 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 47 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 48 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 49 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 50 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 51 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 52 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 53 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 55 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05509 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 26 8 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 28 10 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 29 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 30 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 31 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 32 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 33 12 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 34 13 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 35 14 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 36 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 37 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 38 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 39 15 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 40 16 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 41 17 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 42 1PX 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1.12038 30 1PX 1.10700 31 1PY 1.04192 32 1PZ 1.09081 33 12 H 1S 0.83919 34 13 H 1S 0.83723 35 14 C 1S 1.12114 36 1PX 1.03337 37 1PY 1.12303 38 1PZ 1.03425 39 15 H 1S 0.83930 40 16 H 1S 0.84308 41 17 O 1S 1.88038 42 1PX 1.42523 43 1PY 1.61762 44 1PZ 1.64917 45 18 S 1S 1.85370 46 1PX 1.03371 47 1PY 0.76810 48 1PZ 0.80303 49 1D 0 0.06488 50 1D+1 0.05177 51 1D-1 0.06994 52 1D+2 0.08304 53 1D-2 0.09435 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 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0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.164195 8 H 0.148924 9 H 0.178923 10 H 0.149671 11 C -0.360114 12 H 0.160813 13 H 0.162771 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 O -0.572395 18 S 1.177460 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 11 C -0.036530 14 C 0.005833 17 O -0.572395 18 S 1.177460 19 O -0.652713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268311566D+02 E-N=-6.337255021214D+02 KE=-3.453672792242D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637446 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172923 47 V 0.204274 -0.195067 48 V 0.206949 -0.169116 49 V 0.209804 -0.164205 50 V 0.211839 -0.215104 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672792242D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||funky_exo_irc_prods_opt||0,1|C,0.4619816214,-1.9756228779,0. 6011909696|C,0.6791416755,-1.2432815893,-0.7065314566|C,1.4307886991,0 .0549602562,-0.4229404829|C,0.8017132297,0.8457439586,0.6643748492|C,- 0.4266176652,0.1722021765,1.2276663488|C,-0.1236219355,-1.249676415,1. 5669927609|H,0.7563319486,-3.011431239,0.6765242714|H,1.1210532765,-1. 8595302169,-1.5149316284|H,-0.8912641932,0.7413034534,2.0523748925|H,- 0.3797571411,-1.6142774272,2.5541366942|C,1.2408770504,2.0269705952,1. 1058259439|H,0.7594804163,2.5872713272,1.8935361463|H,2.1067051004,2.5 298609549,0.6992410979|C,2.5239903347,0.4026071841,-1.1025045301|H,3.0 705857417,1.3189769166,-0.9227635956|H,2.9490083514,-0.1947992221,-1.8 969447205|O,-0.6285602623,-0.9091361416,-1.2198246002|S,-1.6042113213, 0.0772489624,-0.2336221741|O,-1.7177179271,1.4222723439,-0.7791417863| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.622e-009|RMSF =7.802e-006|Dipole=0.406335,-0.7354243,1.2793089|PG=C01 [X(C8H8O2S1)]| |@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:43:00 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.chk" ----------------------- funky_exo_irc_prods_opt ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4619816214,-1.9756228779,0.6011909696 C,0,0.6791416755,-1.2432815893,-0.7065314566 C,0,1.4307886991,0.0549602562,-0.4229404829 C,0,0.8017132297,0.8457439586,0.6643748492 C,0,-0.4266176652,0.1722021765,1.2276663488 C,0,-0.1236219355,-1.249676415,1.5669927609 H,0,0.7563319486,-3.011431239,0.6765242714 H,0,1.1210532765,-1.8595302169,-1.5149316284 H,0,-0.8912641932,0.7413034534,2.0523748925 H,0,-0.3797571411,-1.6142774272,2.5541366942 C,0,1.2408770504,2.0269705952,1.1058259439 H,0,0.7594804163,2.5872713272,1.8935361463 H,0,2.1067051004,2.5298609549,0.6992410979 C,0,2.5239903347,0.4026071841,-1.1025045301 H,0,3.0705857417,1.3189769166,-0.9227635956 H,0,2.9490083514,-0.1947992221,-1.8969447205 O,0,-0.6285602623,-0.9091361416,-1.2198246002 S,0,-1.6042113213,0.0772489624,-0.2336221741 O,0,-1.7177179271,1.4222723439,-0.7791417863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1084 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4929 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7022 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0238 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.9837 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.7476 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.3285 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 108.3675 calculate D2E/DX2 analytically ! ! A9 A(8,2,17) 103.3239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.6044 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.1547 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 113.0138 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.9799 calculate D2E/DX2 analytically ! ! A20 A(6,5,18) 104.8221 calculate D2E/DX2 analytically ! ! A21 A(9,5,18) 110.0632 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1033 calculate D2E/DX2 analytically ! ! A23 A(1,6,10) 125.2231 calculate D2E/DX2 analytically ! ! A24 A(5,6,10) 118.6726 calculate D2E/DX2 analytically ! ! A25 A(4,11,12) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(4,11,13) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 116.5649 calculate D2E/DX2 analytically ! ! A32 A(5,18,17) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(5,18,19) 107.0712 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 111.2817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 53.1872 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -177.3834 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -63.5596 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -128.2676 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 1.1618 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 114.9856 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 178.3099 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 179.4919 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.4235 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,14) 129.7474 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 179.9341 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 0.105 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 65.3136 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,14) -114.5155 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,18) 59.7407 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,18) -57.2579 calculate D2E/DX2 analytically ! ! D19 D(8,2,17,18) -178.9075 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 0.1377 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.2058 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,5) 179.9596 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,11) 0.6161 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,15) 179.7087 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,16) 0.4674 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) -0.097 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -179.3383 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 50.0059 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 178.7808 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,18) -61.8645 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -130.6321 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,9) -1.8572 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,18) 117.4975 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,12) 179.431 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,13) 0.5217 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,12) 0.1517 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,13) -178.7576 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.7314 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,10) 128.9054 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -178.9784 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 0.6584 calculate D2E/DX2 analytically ! ! D42 D(18,5,6,1) 60.6176 calculate D2E/DX2 analytically ! ! D43 D(18,5,6,10) -119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,18,17) 61.9326 calculate D2E/DX2 analytically ! ! D45 D(4,5,18,19) -52.889 calculate D2E/DX2 analytically ! ! D46 D(6,5,18,17) -53.7526 calculate D2E/DX2 analytically ! ! D47 D(6,5,18,19) -168.5742 calculate D2E/DX2 analytically ! ! D48 D(9,5,18,17) -176.7235 calculate D2E/DX2 analytically ! ! D49 D(9,5,18,19) 68.4549 calculate D2E/DX2 analytically ! ! D50 D(2,17,18,5) -3.5541 calculate D2E/DX2 analytically ! ! D51 D(2,17,18,19) 107.8348 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 0.461982 -1.975623 0.601191 2 6 0 0.679142 -1.243282 -0.706531 3 6 0 1.430789 0.054960 -0.422940 4 6 0 0.801713 0.845744 0.664375 5 6 0 -0.426618 0.172202 1.227666 6 6 0 -0.123622 -1.249676 1.566993 7 1 0 0.756332 -3.011431 0.676524 8 1 0 1.121053 -1.859530 -1.514932 9 1 0 -0.891264 0.741303 2.052375 10 1 0 -0.379757 -1.614277 2.554137 11 6 0 1.240877 2.026971 1.105826 12 1 0 0.759480 2.587271 1.893536 13 1 0 2.106705 2.529861 0.699241 14 6 0 2.523990 0.402607 -1.102505 15 1 0 3.070586 1.318977 -0.922764 16 1 0 2.949008 -0.194799 -1.896945 17 8 0 -0.628560 -0.909136 -1.219825 18 16 0 -1.604211 0.077249 -0.233622 19 8 0 -1.717718 1.422272 -0.779142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471983 1.526705 0.000000 4 C 2.842450 2.501687 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842200 2.462062 1.492879 7 H 1.079452 2.246142 3.326631 3.857461 3.440734 8 H 2.219421 1.108404 2.225681 3.488533 3.747675 9 H 3.364357 3.743837 3.462684 2.191717 1.104498 10 H 2.157103 3.448313 3.863602 3.319454 2.225585 11 C 4.108782 3.780838 2.502402 1.335305 2.497108 12 H 4.751701 4.630328 3.497044 2.132027 2.771781 13 H 4.797303 4.272088 2.800230 2.130838 3.500787 14 C 3.579167 2.503839 1.333325 2.506885 3.766812 15 H 4.470083 3.511542 2.129905 2.809046 4.262613 16 H 3.949344 2.769241 2.130741 3.500566 4.614405 17 O 2.375452 1.444025 2.409445 2.945419 2.683335 18 S 3.029909 2.679766 3.040981 2.680570 1.879124 19 O 4.266392 3.585441 3.451017 2.960348 2.693862 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379260 2.502474 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343950 2.462147 0.000000 11 C 3.579238 5.079821 4.689095 2.663629 4.240607 12 H 3.950781 5.729450 5.614484 2.481488 4.403097 13 H 4.473506 5.703503 5.014063 3.744026 5.176583 14 C 4.106837 4.236180 2.693621 4.661753 5.086315 15 H 4.795814 5.163906 3.775480 4.988127 5.709438 16 H 4.748967 4.400453 2.501736 5.587585 5.736525 17 O 2.852592 3.151779 2.012830 3.674269 3.847325 18 S 2.682366 3.992553 3.580494 2.484964 3.483123 19 O 3.896768 5.281819 4.401163 3.027248 4.703352 11 12 13 14 15 11 C 0.000000 12 H 1.079892 0.000000 13 H 1.080679 1.801291 0.000000 14 C 3.026823 4.106399 2.818798 0.000000 15 H 2.822103 3.857632 2.241920 1.082038 0.000000 16 H 4.107384 5.186684 3.856608 1.081050 1.804253 17 O 4.186188 4.883087 4.794913 3.416579 4.328558 18 S 3.700009 4.051179 4.544936 4.231178 4.885748 19 O 3.559782 3.825826 4.247185 4.374514 4.791571 16 17 18 19 16 H 0.000000 17 O 3.710494 0.000000 18 S 4.855148 1.702189 0.000000 19 O 5.063866 2.610734 1.455872 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 0.139614 -1.910895 0.862732 2 6 0 0.459720 -1.404293 -0.528134 3 6 0 1.376085 -0.189023 -0.408880 4 6 0 0.851959 0.822207 0.542980 5 6 0 -0.458297 0.401429 1.164211 6 6 0 -0.349392 -0.986058 1.704309 7 1 0 0.292874 -2.955437 1.087808 8 1 0 0.820061 -2.180528 -1.232529 9 1 0 -0.847544 1.136667 1.890729 10 1 0 -0.657329 -1.171670 2.725933 11 6 0 1.442159 1.985796 0.827169 12 1 0 1.035345 2.709400 1.517869 13 1 0 2.369535 2.308655 0.375945 14 6 0 2.509636 -0.086667 -1.103388 15 1 0 3.172469 0.766164 -1.039055 16 1 0 2.855667 -0.840235 -1.796979 17 8 0 -0.788905 -0.976903 -1.114206 18 16 0 -1.629880 0.257549 -0.297911 19 8 0 -1.560082 1.515807 -1.026936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572618 1.1201249 0.9691570 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.263833120859 -3.611068594081 1.630326687938 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 0.868744281431 -2.653729092725 -0.998028319547 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 2.600423934718 -0.357201067897 -0.772670691982 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.609968463372 1.553745171948 1.026082978280 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 -0.866056464611 0.758591284988 2.200040116884 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 -0.660255525210 -1.863380130555 3.220677013577 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 0.553451176414 -5.584967334778 2.055659150512 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 1.549689839898 -4.120600201877 -2.329143048783 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 -1.601626308630 2.147989592880 3.572960911360 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 -1.242172707136 -2.214135124074 5.151266265878 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 2.725285405772 3.752610595501 1.563122560415 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 1.956518562410 5.120023824369 2.868356856386 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.477773148447 4.362725877903 0.710433280020 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 4.742523888039 -0.163776763654 -2.085101645309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.995096955137 1.447839767098 -1.963528655775 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 5.396428715947 -1.587813151674 -3.395798029347 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O17 Shell 17 SP 6 bf 41 - 44 -1.490815220710 -1.846078996575 -2.105544056577 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S18 Shell 18 SPD 6 bf 45 - 53 -3.080025964140 0.486696425674 -0.562969951370 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O19 Shell 19 SP 6 bf 54 - 57 -2.948128102097 2.864459686351 -1.940628407156 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 352.8268311566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\funky_exo_irc_prods_opt.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) = -0.323588813565E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 2 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 3 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 4 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 5 2 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 6 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 7 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 8 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 9 3 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 10 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 11 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 12 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 13 4 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 14 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 15 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 16 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 17 5 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 18 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 19 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 20 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 21 6 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 22 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 23 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 24 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 25 7 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 26 8 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 29 11 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 30 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 31 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 32 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 33 12 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 34 13 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 35 14 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 36 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 37 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 38 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 39 15 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 40 16 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 41 17 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 42 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 43 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 44 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 45 18 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 46 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 47 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 48 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 49 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 50 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 51 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 52 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 53 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 54 19 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 55 1PX 0.01756 -0.01562 0.00394 0.00010 0.02210 56 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 57 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 2 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 3 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 4 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 5 2 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 6 1PX -0.05509 -0.08621 0.09387 0.02394 -0.15169 7 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 8 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 9 3 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 10 1PX -0.15599 0.21682 -0.08148 0.10670 0.08205 11 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 12 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 13 4 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 14 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 15 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 16 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08646 17 5 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 18 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 19 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 20 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 21 6 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 22 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 23 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 24 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 25 7 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 26 8 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 28 10 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 29 11 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 30 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 31 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 32 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 33 12 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 34 13 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 35 14 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 36 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 37 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 38 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 39 15 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 40 16 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 41 17 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 42 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 43 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 44 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 45 18 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 46 1PX -0.08114 -0.04392 0.06030 0.02781 0.02143 47 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 48 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 49 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 50 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 51 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 52 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 53 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 54 19 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 55 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 56 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 57 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.07378 -0.04114 -0.12628 0.07901 -0.01368 2 1PX -0.09095 -0.13081 -0.02203 -0.11024 0.12047 3 1PY 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1PZ 0.00000 0.00000 1.03425 39 15 H 1S 0.00000 0.00000 0.00000 0.83930 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84308 41 17 O 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 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 O 1S 1.88038 42 1PX 0.00000 1.42523 43 1PY 0.00000 0.00000 1.61762 44 1PZ 0.00000 0.00000 0.00000 1.64917 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.85370 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1PX 1.03371 47 1PY 0.00000 0.76810 48 1PZ 0.00000 0.00000 0.80303 49 1D 0 0.00000 0.00000 0.00000 0.06488 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05177 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 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 1D-1 0.06994 52 1D+2 0.00000 0.08304 53 1D-2 0.00000 0.00000 0.09435 54 19 O 1S 0.00000 0.00000 0.00000 1.88300 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 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 1.41170 57 1PZ 0.00000 1.61867 Gross orbital populations: 1 1 1 C 1S 1.12912 2 1PX 1.03394 3 1PY 1.07395 4 1PZ 1.01317 5 2 C 1S 1.10019 6 1PX 0.81678 7 1PY 0.97643 8 1PZ 0.95004 9 3 C 1S 1.10902 10 1PX 0.97873 11 1PY 0.97778 12 1PZ 0.98159 13 4 C 1S 1.08586 14 1PX 0.92592 15 1PY 0.95255 16 1PZ 0.94797 17 5 C 1S 1.13437 18 1PX 1.08974 19 1PY 1.06049 20 1PZ 1.13005 21 6 C 1S 1.10956 22 1PX 0.99174 23 1PY 0.94888 24 1PZ 1.04550 25 7 H 1S 0.83581 26 8 H 1S 0.85108 27 9 H 1S 0.82108 28 10 H 1S 0.85033 29 11 C 1S 1.12038 30 1PX 1.10700 31 1PY 1.04192 32 1PZ 1.09081 33 12 H 1S 0.83919 34 13 H 1S 0.83723 35 14 C 1S 1.12114 36 1PX 1.03337 37 1PY 1.12303 38 1PZ 1.03425 39 15 H 1S 0.83930 40 16 H 1S 0.84308 41 17 O 1S 1.88038 42 1PX 1.42523 43 1PY 1.61762 44 1PZ 1.64917 45 18 S 1S 1.85370 46 1PX 1.03371 47 1PY 0.76810 48 1PZ 0.80303 49 1D 0 0.06488 50 1D+1 0.05177 51 1D-1 0.06994 52 1D+2 0.08304 53 1D-2 0.09435 54 19 O 1S 1.88300 55 1PX 1.73934 56 1PY 1.41170 57 1PZ 1.61867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250173 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.843439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.912294 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.414659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095680 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839187 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837229 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843083 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572395 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822540 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.652713 Mulliken charges: 1 1 C -0.250173 2 C 0.156561 3 C -0.047123 4 C 0.087706 5 C -0.414659 6 C -0.095680 7 H 0.164195 8 H 0.148924 9 H 0.178923 10 H 0.149671 11 C -0.360114 12 H 0.160813 13 H 0.162771 14 C -0.311786 15 H 0.160702 16 H 0.156917 17 O -0.572395 18 S 1.177460 19 O -0.652713 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085979 2 C 0.305485 3 C -0.047123 4 C 0.087706 5 C -0.235736 6 C 0.053991 11 C -0.036530 14 C 0.005833 17 O -0.572395 18 S 1.177460 19 O -0.652713 APT charges: 1 1 C -0.365460 2 C 0.368576 3 C -0.046814 4 C 0.177798 5 C -0.547229 6 C -0.051666 7 H 0.202666 8 H 0.104675 9 H 0.170821 10 H 0.173206 11 C -0.468797 12 H 0.205941 13 H 0.175469 14 C -0.393365 15 H 0.170109 16 H 0.202104 17 O -0.772970 18 S 1.409615 19 O -0.714674 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 2 C 0.473251 3 C -0.046814 4 C 0.177798 5 C -0.376407 6 C 0.121540 11 C -0.087386 14 C -0.021153 17 O -0.772970 18 S 1.409615 19 O -0.714674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268311566D+02 E-N=-6.337255021649D+02 KE=-3.453672792423D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455883 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212854 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172924 47 V 0.204274 -0.195067 48 V 0.206949 -0.169116 49 V 0.209804 -0.164205 50 V 0.211839 -0.215103 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672792423D+01 Exact polarizability: 89.173 -7.483 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 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 --- -1.5111 -0.7616 -0.0908 0.1480 0.2640 0.7341 Low frequencies --- 55.6703 111.0947 177.5278 Diagonal vibrational polarizability: 31.2513471 11.5906211 24.4037999 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 -- 55.6703 111.0947 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 3 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 4 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 5 6 -0.04 0.02 0.00 0.02 0.11 -0.09 -0.01 0.01 -0.02 6 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 7 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 8 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 11 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 12 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 13 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 14 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 15 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 16 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 17 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 18 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.3985 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.06 -0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 2 6 -0.02 0.04 -0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 3 6 0.04 0.00 0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 4 6 0.09 0.00 0.11 0.03 -0.10 0.04 0.00 0.05 0.00 5 6 0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 6 6 -0.10 -0.08 -0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 7 1 -0.46 -0.13 -0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 8 1 0.01 0.07 -0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 9 1 0.17 -0.03 0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 1 -0.21 -0.15 -0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 11 6 0.01 0.08 -0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 12 1 0.02 0.13 -0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 13 1 -0.06 0.11 -0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 14 6 -0.04 0.09 -0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 15 1 -0.05 0.10 -0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 16 1 -0.10 0.15 -0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 17 8 0.07 0.15 -0.07 0.04 0.08 0.17 0.06 0.09 -0.15 18 16 0.04 0.02 0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 19 8 0.01 -0.27 -0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 2 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 3 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 4 6 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 5 6 -0.04 -0.04 0.06 -0.17 -0.01 -0.06 -0.06 -0.02 0.06 6 6 0.23 0.00 0.13 -0.13 0.02 0.02 -0.06 -0.08 -0.05 7 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 8 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 11 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 12 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 13 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 14 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 15 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 16 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 17 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 18 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 19 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2413 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.04 0.11 0.17 0.02 -0.09 0.08 0.03 2 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 3 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 4 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 5 6 -0.02 0.00 0.08 -0.01 0.05 0.05 0.04 -0.10 0.14 6 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 7 1 0.11 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 8 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 9 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 11 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 12 1 0.28 -0.29 0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 13 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 14 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 15 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 16 1 0.23 -0.23 0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 17 8 0.07 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 18 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 19 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 562.0276 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2739 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 2 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 3 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 4 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 5 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 6 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 7 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.11 -0.07 0.03 8 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 0.05 -0.04 0.05 9 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 -0.02 -0.02 10 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 11 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.01 0.00 0.00 12 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 13 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.02 0.02 -0.04 14 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 15 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 16 1 0.12 0.08 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 17 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 18 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 19 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4327 698.0352 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3911 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 6 0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 3 6 0.09 0.06 0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 4 6 0.00 -0.02 0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 5 6 -0.07 -0.04 -0.06 0.15 0.10 0.28 0.05 0.01 0.15 6 6 0.02 -0.02 0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 7 1 -0.07 -0.02 -0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 8 1 0.47 -0.05 0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 9 1 -0.04 -0.06 0.01 0.30 0.07 0.34 0.16 -0.04 0.23 10 1 0.25 0.07 0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 11 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 12 1 0.24 -0.05 0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 13 1 -0.16 0.04 -0.33 0.14 -0.01 0.32 0.03 0.02 0.07 14 6 0.06 0.01 -0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 15 1 0.12 -0.03 -0.22 -0.07 -0.02 0.18 0.02 0.01 -0.02 16 1 -0.05 -0.09 0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 17 8 0.10 -0.37 -0.26 0.09 -0.04 -0.03 -0.09 -0.03 -0.07 18 16 -0.12 0.15 0.12 -0.12 0.01 -0.05 0.01 -0.01 -0.02 19 8 0.00 0.09 -0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 3 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 4 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 5 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 6 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 7 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 8 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 11 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 12 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 13 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 14 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 15 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 16 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 17 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 18 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 3 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 4 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 5 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 6 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 7 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 8 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 11 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 12 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 13 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 14 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 15 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 16 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 17 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 18 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.6130 1035.9528 1042.0022 Red. masses -- 1.3837 3.1413 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1383 66.3742 132.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 2 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 3 6 0.01 -0.01 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 4 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 7 1 0.01 0.01 0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 8 1 0.03 0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 9 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 11 6 0.09 -0.07 0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 12 1 -0.34 0.28 -0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 13 1 -0.34 0.30 -0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 14 6 -0.03 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 15 1 0.08 -0.08 0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 16 1 0.10 -0.07 0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 17 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 18 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8694 1074.0075 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5110 138.7820 118.8282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 2 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 3 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 4 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 5 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 6 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 7 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 8 1 -0.02 -0.44 0.60 0.10 0.26 -0.33 0.11 0.02 0.03 9 1 0.05 -0.35 0.27 0.24 -0.34 0.42 -0.45 0.43 -0.64 10 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 11 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 12 1 0.02 -0.03 0.04 -0.10 -0.09 0.00 -0.01 0.08 -0.08 13 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 14 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 15 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 16 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 17 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 18 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 19 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4906 1145.9326 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3545 3.5693 6.1175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 3 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 4 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 5 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 6 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 7 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 8 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 11 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 12 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 13 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 14 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 15 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 16 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 17 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 18 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1198.6418 1225.2987 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4613 13.9248 41.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 3 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 4 6 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 5 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 6 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 7 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 8 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 11 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 12 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 13 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 14 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 16 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 17 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 18 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.3360 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2461 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 3 6 0.00 0.00 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 4 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 5 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 6 6 -0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 7 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 8 1 0.04 -0.01 -0.02 -0.14 -0.15 0.02 0.06 0.04 -0.02 9 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 -0.05 -0.07 0.04 10 1 0.18 -0.60 -0.12 -0.05 0.11 0.00 0.01 -0.03 0.00 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 12 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 13 1 0.00 0.15 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 15 1 0.01 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 16 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2140 6.4268 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 3 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.12 4 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 5 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 6 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 7 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 8 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 9 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.07 -0.03 10 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 11 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 12 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 13 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 14 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 15 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 16 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 17 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4505 2705.5045 2720.2205 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 3 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 8 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 11 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 12 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 13 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 14 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 16 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8733 75.9155 100.4166 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 0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 8 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 9 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 10 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 11 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 12 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 13 1 -0.11 -0.04 0.05 0.60 0.25 -0.27 -0.02 -0.01 0.01 14 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 16 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0164 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4836 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.85 -0.17 0.01 -0.06 0.01 0.01 -0.07 0.01 8 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 9 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 10 1 0.13 0.07 -0.42 -0.01 0.00 0.03 -0.02 -0.01 0.05 11 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 12 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 13 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 14 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 15 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 16 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692791611.196431862.17637 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554630 Total V=0 0.104882D+17 16.020703 36.889031 Vib (Bot) 0.235172D-59 -59.628614 -137.299958 Vib (Bot) 1 0.371119D+01 0.569513 1.311352 Vib (Bot) 2 0.184315D+01 0.265560 0.611475 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233882 5.143703 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240976D+01 0.381974 0.879528 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001548 0.000006292 -0.000007998 2 6 0.000015676 -0.000003739 0.000016658 3 6 0.000002494 0.000003393 0.000001013 4 6 0.000008704 0.000005694 -0.000013478 5 6 0.000001841 -0.000008537 0.000015719 6 6 -0.000003597 0.000006891 0.000001627 7 1 -0.000000974 -0.000003404 0.000001077 8 1 0.000000792 -0.000001374 -0.000002730 9 1 0.000002368 -0.000000542 0.000000814 10 1 0.000000847 -0.000000530 -0.000000468 11 6 -0.000003875 -0.000002412 -0.000001023 12 1 0.000001487 -0.000001296 0.000001380 13 1 0.000000711 -0.000000670 0.000000249 14 6 0.000002536 -0.000000409 0.000005067 15 1 -0.000003251 0.000001184 -0.000002006 16 1 -0.000000903 0.000000003 -0.000000060 17 8 -0.000019257 0.000001632 0.000000439 18 16 -0.000001296 -0.000027834 -0.000014188 19 8 -0.000002755 0.000025658 -0.000002092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027834 RMS 0.000007801 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024703 RMS 0.000003941 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014700 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 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R4 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R5 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R6 2.72881 0.00002 0.00000 0.00010 0.00010 2.72892 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R9 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R10 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R11 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R12 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R13 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R14 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R20 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 A1 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A2 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A3 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A4 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A5 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A6 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A7 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A8 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A9 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A10 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A11 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A12 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A13 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A14 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A15 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A16 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A17 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A18 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A19 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A20 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A21 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A22 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A23 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A24 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A34 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 D1 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D2 -3.09593 0.00000 0.00000 0.00003 0.00003 -3.09590 D3 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D4 -2.23869 0.00000 0.00000 -0.00012 -0.00012 -2.23882 D5 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D6 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D9 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D12 2.26452 0.00000 0.00000 0.00020 0.00020 2.26472 D13 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D14 0.00183 0.00000 0.00000 0.00009 0.00009 0.00193 D15 1.13994 0.00000 0.00000 0.00010 0.00010 1.14004 D16 -1.99867 0.00000 0.00000 0.00015 0.00015 -1.99852 D17 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D18 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D19 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D20 0.00240 0.00000 0.00000 -0.00014 -0.00014 0.00227 D21 -3.12773 0.00000 0.00000 -0.00024 -0.00024 -3.12797 D22 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D23 0.01075 0.00000 0.00000 -0.00029 -0.00029 0.01046 D24 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D25 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D26 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D27 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D28 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D29 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D30 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D31 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D32 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D33 2.05072 0.00000 0.00000 0.00016 0.00016 2.05088 D34 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D35 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D36 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D37 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D38 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D39 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D40 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D41 0.01149 0.00000 0.00000 0.00002 0.00002 0.01152 D42 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D43 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D44 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D45 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D46 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D47 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D48 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D49 1.19476 0.00000 0.00000 -0.00012 -0.00012 1.19465 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88207 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.381279D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0795 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1084 -DE/DX = 0.0 ! ! R6 R(2,17) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3353 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4929 -DE/DX = 0.0 ! ! R12 R(5,9) 1.1045 -DE/DX = 0.0 ! ! R13 R(5,18) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0807 -DE/DX = 0.0 ! ! R17 R(14,15) 1.082 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7022 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9744 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0238 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.9837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.7476 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,17) 108.3675 -DE/DX = 0.0 ! ! A9 A(8,2,17) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,14) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,14) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.6044 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.1547 -DE/DX = 0.0 ! ! A17 A(4,5,9) 113.0138 -DE/DX = 0.0 ! ! A18 A(4,5,18) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.9799 -DE/DX = 0.0 ! ! A20 A(6,5,18) 104.8221 -DE/DX = 0.0 ! ! A21 A(9,5,18) 110.0632 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1033 -DE/DX = 0.0 ! ! A23 A(1,6,10) 125.2231 -DE/DX = 0.0 ! ! A24 A(5,6,10) 118.6726 -DE/DX = 0.0 ! ! A25 A(4,11,12) 123.6087 -DE/DX = 0.0 ! ! A26 A(4,11,13) 123.4198 -DE/DX = 0.0 ! ! A27 A(12,11,13) 112.9636 -DE/DX = 0.0 ! ! A28 A(3,14,15) 123.3897 -DE/DX = 0.0 ! ! A29 A(3,14,16) 123.5601 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.0464 -DE/DX = 0.0 ! ! A31 A(2,17,18) 116.5649 -DE/DX = 0.0 ! ! A32 A(5,18,17) 96.9288 -DE/DX = 0.0 ! ! A33 A(5,18,19) 107.0712 -DE/DX = 0.0 ! ! A34 A(17,18,19) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 53.1872 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -177.3834 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -128.2676 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 1.1618 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 114.9856 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 178.3099 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 179.4919 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.4235 -DE/DX = 0.0 ! ! D12 D(1,2,3,14) 129.7474 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 179.9341 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 0.105 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 65.3136 -DE/DX = 0.0 ! ! D16 D(17,2,3,14) -114.5155 -DE/DX = 0.0 ! ! D17 D(1,2,17,18) 59.7407 -DE/DX = 0.0 ! ! D18 D(3,2,17,18) -57.2579 -DE/DX = 0.0 ! ! D19 D(8,2,17,18) -178.9075 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 0.1377 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.2058 -DE/DX = 0.0 ! ! D22 D(14,3,4,5) 179.9596 -DE/DX = 0.0 ! ! D23 D(14,3,4,11) 0.6161 -DE/DX = 0.0 ! ! D24 D(2,3,14,15) 179.7087 -DE/DX = 0.0 ! ! D25 D(2,3,14,16) 0.4674 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) -0.097 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 50.0059 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 178.7808 -DE/DX = 0.0 ! ! D30 D(3,4,5,18) -61.8645 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -130.6321 -DE/DX = 0.0 ! ! D32 D(11,4,5,9) -1.8572 -DE/DX = 0.0 ! ! D33 D(11,4,5,18) 117.4975 -DE/DX = 0.0 ! ! D34 D(3,4,11,12) 179.431 -DE/DX = 0.0 ! ! D35 D(3,4,11,13) 0.5217 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) 0.1517 -DE/DX = 0.0 ! ! D37 D(5,4,11,13) -178.7576 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.7314 -DE/DX = 0.0 ! ! D39 D(4,5,6,10) 128.9054 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -178.9784 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 0.6584 -DE/DX = 0.0 ! ! D42 D(18,5,6,1) 60.6176 -DE/DX = 0.0 ! ! D43 D(18,5,6,10) -119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,18,17) 61.9326 -DE/DX = 0.0 ! ! D45 D(4,5,18,19) -52.889 -DE/DX = 0.0 ! ! D46 D(6,5,18,17) -53.7526 -DE/DX = 0.0 ! ! D47 D(6,5,18,19) -168.5742 -DE/DX = 0.0 ! ! D48 D(9,5,18,17) -176.7235 -DE/DX = 0.0 ! ! D49 D(9,5,18,19) 68.4549 -DE/DX = 0.0 ! ! D50 D(2,17,18,5) -3.5541 -DE/DX = 0.0 ! ! 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 15:43:04 2018.