Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8696. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45898 -1.98074 0.59419 C -0.67681 -1.24143 -0.70933 C -1.43521 0.05118 -0.41855 C -0.8023 0.84491 0.66431 C 0.41974 0.16679 1.2356 C 0.12008 -1.25749 1.56595 H -0.74851 -3.01841 0.66269 H -1.11393 -1.85465 -1.52263 H 0.87919 0.73248 2.06552 H 0.37472 -1.62686 2.5518 S 1.60174 0.08456 -0.22367 O 1.7135 1.43636 -0.75336 O 0.62998 -0.89651 -1.21864 C -1.22602 2.03869 1.08732 H -2.08293 2.54825 0.67016 H -0.73925 2.60339 1.86871 C -2.53555 0.39268 -1.08982 H -3.0872 1.30494 -0.90447 H -2.96232 -0.20631 -1.88209 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(2,13) 1.4443 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,17) 1.3334 estimate D2E/DX2 ! ! R9 R(4,5) 1.5098 estimate D2E/DX2 ! ! R10 R(4,14) 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(5,11) 1.8797 estimate D2E/DX2 ! ! R14 R(6,10) 1.0831 estimate D2E/DX2 ! ! R15 R(11,12) 1.4562 estimate D2E/DX2 ! ! R16 R(11,13) 1.702 estimate D2E/DX2 ! ! R17 R(14,15) 1.0807 estimate D2E/DX2 ! ! R18 R(14,16) 1.08 estimate D2E/DX2 ! ! R19 R(17,18) 1.0821 estimate D2E/DX2 ! ! R20 R(17,19) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9648 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.0346 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.9838 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.7159 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.7238 estimate D2E/DX2 ! ! A6 A(1,2,13) 106.8568 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.3484 estimate D2E/DX2 ! ! A8 A(3,2,13) 108.3271 estimate D2E/DX2 ! ! A9 A(8,2,13) 103.308 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3279 estimate D2E/DX2 ! ! A11 A(2,3,17) 122.0674 estimate D2E/DX2 ! ! A12 A(4,3,17) 125.6042 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3953 estimate D2E/DX2 ! ! A14 A(3,4,14) 125.015 estimate D2E/DX2 ! ! A15 A(5,4,14) 122.5757 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.478 estimate D2E/DX2 ! ! A17 A(4,5,9) 113.0155 estimate D2E/DX2 ! ! A18 A(4,5,11) 103.5833 estimate D2E/DX2 ! ! A19 A(6,5,9) 113.9523 estimate D2E/DX2 ! ! A20 A(6,5,11) 104.8532 estimate D2E/DX2 ! ! A21 A(9,5,11) 110.131 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1328 estimate D2E/DX2 ! ! A23 A(1,6,10) 125.2014 estimate D2E/DX2 ! ! A24 A(5,6,10) 118.6652 estimate D2E/DX2 ! ! A25 A(5,11,12) 106.8607 estimate D2E/DX2 ! ! A26 A(5,11,13) 96.8935 estimate D2E/DX2 ! ! A27 A(12,11,13) 111.4863 estimate D2E/DX2 ! ! A28 A(2,13,11) 116.6214 estimate D2E/DX2 ! ! A29 A(4,14,15) 123.419 estimate D2E/DX2 ! ! A30 A(4,14,16) 123.611 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.9617 estimate D2E/DX2 ! ! A32 A(3,17,18) 123.3935 estimate D2E/DX2 ! ! A33 A(3,17,19) 123.5608 estimate D2E/DX2 ! ! A34 A(18,17,19) 113.0423 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.1334 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 177.4298 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 63.5819 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 128.2665 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -1.1704 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -115.0183 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9093 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -178.3748 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.6033 estimate D2E/DX2 ! ! D10 D(7,1,6,10) 0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.1012 estimate D2E/DX2 ! ! D12 D(1,2,3,17) -129.1498 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -179.2544 estimate D2E/DX2 ! ! D14 D(8,2,3,17) 0.4947 estimate D2E/DX2 ! ! D15 D(13,2,3,4) -64.6684 estimate D2E/DX2 ! ! D16 D(13,2,3,17) 115.0807 estimate D2E/DX2 ! ! D17 D(1,2,13,11) -59.5286 estimate D2E/DX2 ! ! D18 D(3,2,13,11) 57.444 estimate D2E/DX2 ! ! D19 D(8,2,13,11) 179.0887 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -1.2635 estimate D2E/DX2 ! ! D21 D(2,3,4,14) 177.398 estimate D2E/DX2 ! ! D22 D(17,3,4,5) 178.9981 estimate D2E/DX2 ! ! D23 D(17,3,4,14) -2.3404 estimate D2E/DX2 ! ! D24 D(2,3,17,18) -179.7338 estimate D2E/DX2 ! ! D25 D(2,3,17,19) -0.4558 estimate D2E/DX2 ! ! D26 D(4,3,17,18) -0.0193 estimate D2E/DX2 ! ! D27 D(4,3,17,19) 179.2587 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -49.0443 estimate D2E/DX2 ! ! D29 D(3,4,5,9) -178.056 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 62.7787 estimate D2E/DX2 ! ! D31 D(14,4,5,6) 132.2566 estimate D2E/DX2 ! ! D32 D(14,4,5,9) 3.2448 estimate D2E/DX2 ! ! D33 D(14,4,5,11) -115.9205 estimate D2E/DX2 ! ! D34 D(3,4,14,15) -0.223 estimate D2E/DX2 ! ! D35 D(3,4,14,16) -179.101 estimate D2E/DX2 ! ! D36 D(5,4,14,15) 178.3084 estimate D2E/DX2 ! ! D37 D(5,4,14,16) -0.5696 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.4899 estimate D2E/DX2 ! ! D39 D(4,5,6,10) -129.2455 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 178.9947 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -0.7407 estimate D2E/DX2 ! ! D42 D(11,5,6,1) -60.5125 estimate D2E/DX2 ! ! D43 D(11,5,6,10) 119.7521 estimate D2E/DX2 ! ! D44 D(4,5,11,12) 52.9427 estimate D2E/DX2 ! ! D45 D(4,5,11,13) -62.0284 estimate D2E/DX2 ! ! D46 D(6,5,11,12) 168.8192 estimate D2E/DX2 ! ! D47 D(6,5,11,13) 53.8482 estimate D2E/DX2 ! ! D48 D(9,5,11,12) -68.1866 estimate D2E/DX2 ! ! D49 D(9,5,11,13) 176.8424 estimate D2E/DX2 ! ! D50 D(5,11,13,2) 3.3251 estimate D2E/DX2 ! ! D51 D(12,11,13,2) -107.8714 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 -0.458975 -1.980736 0.594194 2 6 0 -0.676810 -1.241430 -0.709328 3 6 0 -1.435208 0.051176 -0.418548 4 6 0 -0.802296 0.844905 0.664305 5 6 0 0.419744 0.166789 1.235597 6 6 0 0.120076 -1.257489 1.565946 7 1 0 -0.748506 -3.018406 0.662694 8 1 0 -1.113928 -1.854646 -1.522628 9 1 0 0.879190 0.732475 2.065516 10 1 0 0.374722 -1.626858 2.551801 11 16 0 1.601740 0.084559 -0.223667 12 8 0 1.713504 1.436357 -0.753360 13 8 0 0.629980 -0.896511 -1.218644 14 6 0 -1.226015 2.038691 1.087322 15 1 0 -2.082930 2.548247 0.670162 16 1 0 -0.739249 2.603388 1.868706 17 6 0 -2.535548 0.392682 -1.089824 18 1 0 -3.087203 1.304944 -0.904473 19 1 0 -2.962321 -0.206311 -1.882087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514330 0.000000 3 C 2.471304 1.526614 0.000000 4 C 2.847285 2.501081 1.484303 0.000000 5 C 2.407365 2.639743 2.488053 1.509834 0.000000 6 C 1.342642 2.410842 2.840727 2.466533 1.492481 7 H 1.079481 2.246159 3.326105 3.863686 3.440711 8 H 2.219414 1.108406 2.225842 3.488175 3.747820 9 H 3.364073 3.743955 3.462828 2.191672 1.104471 10 H 2.156967 3.448077 3.861945 3.325301 2.225217 11 S 3.029998 2.680654 3.043377 2.673202 1.879715 12 O 4.267563 3.589719 3.456185 2.947684 2.691016 13 O 2.376499 1.444324 2.408997 2.937591 2.682928 14 C 4.121568 3.780049 2.502323 1.335517 2.496903 15 H 4.811932 4.271044 2.800035 2.131064 3.500634 16 H 4.766249 4.629555 3.497095 2.132327 2.771481 17 C 3.575078 2.503998 1.333411 2.507117 3.767275 18 H 4.466461 3.511708 2.130057 2.809537 4.263094 19 H 3.943006 2.769548 2.130803 3.500696 4.614924 6 7 8 9 10 6 C 0.000000 7 H 2.161279 0.000000 8 H 3.379150 2.502699 0.000000 9 H 2.187643 4.322778 4.851854 0.000000 10 H 1.083138 2.601302 4.343839 2.461181 0.000000 11 S 2.683121 3.992203 3.580875 2.486410 3.483927 12 O 3.895510 5.283144 4.406455 3.022845 4.701033 13 O 2.853813 3.153109 2.012870 3.674426 3.849002 14 C 3.592471 5.097308 4.688547 2.663635 4.259496 15 H 4.487682 5.724366 5.013258 3.744088 5.197319 16 H 3.966923 5.749706 5.613875 2.481611 4.427475 17 C 4.102258 4.230882 2.694217 4.661766 5.080319 18 H 4.791208 5.159154 3.776101 4.988069 5.703176 19 H 4.742898 4.391442 2.502554 5.587674 5.728278 11 12 13 14 15 11 S 0.000000 12 O 1.456167 0.000000 13 O 1.701997 2.613960 0.000000 14 C 3.678794 3.520183 4.168646 0.000000 15 H 4.521668 4.204239 4.774288 1.080728 0.000000 16 H 4.025264 3.775340 4.863724 1.079993 1.801396 17 C 4.238198 4.388269 3.420407 3.027241 2.819375 18 H 4.892752 4.804882 4.331577 2.823057 2.243623 19 H 4.864732 5.082885 3.717682 4.107576 3.856798 16 17 18 19 16 H 0.000000 17 C 4.106922 0.000000 18 H 3.858674 1.082081 0.000000 19 H 5.186994 1.081022 1.804222 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 -0.160384 -1.920982 0.844448 2 6 0 -0.485266 -1.394237 -0.537647 3 6 0 -1.385317 -0.169335 -0.395962 4 6 0 -0.832073 0.830387 0.551473 5 6 0 0.470523 0.379649 1.167651 6 6 0 0.345807 -1.011786 1.692870 7 1 0 -0.324820 -2.966106 1.058821 8 1 0 -0.860812 -2.157532 -1.248216 9 1 0 0.874101 1.100957 1.900246 10 1 0 0.658483 -1.213121 2.710163 11 16 0 1.629502 0.236616 -0.305318 12 8 0 1.572834 1.508337 -1.012382 13 8 0 0.763279 -0.974318 -1.129994 14 6 0 -1.385996 2.014100 0.826427 15 1 0 -2.303675 2.361441 0.373446 16 1 0 -0.955984 2.731000 1.510188 17 6 0 -2.529194 -0.049508 -1.070625 18 1 0 -3.181037 0.810415 -0.989784 19 1 0 -2.895789 -0.794782 -1.762567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576466 1.1251231 0.9672237 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.303082442137 -3.630130651443 1.595774961279 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 -0.917020181812 -2.634726113688 -1.016005757691 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 -2.617869439584 -0.319996845277 -0.748259052901 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 -1.572391031110 1.569203250476 1.042132949740 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 0.889160032756 0.717432313439 2.206539915340 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 0.653480155734 -1.911997733900 3.199060298320 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 -0.613821046460 -5.605128847321 2.000882653092 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 -1.626699386175 -4.077145021120 -2.358786795125 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 1.651810589320 2.080507328839 3.590945371253 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 1.244352286178 -2.292466402716 5.121466238786 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 S11 Shell 11 SPD 6 bf 29 - 37 3.079312834441 0.447139499333 -0.576967766819 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 O12 Shell 12 SP 6 bf 38 - 41 2.972225582276 2.850342979258 -1.913124908666 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 O13 Shell 13 SP 6 bf 42 - 45 1.442388177250 -1.841194535415 -2.135379809965 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 C14 Shell 14 SP 6 bf 46 - 49 -2.619152068639 3.806096865782 1.561720919150 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 50 - 50 -4.353314111694 4.462477110103 0.705710011015 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 51 - 51 -1.806548367444 5.160841482260 2.853842432050 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 C17 Shell 17 SP 6 bf 52 - 55 -4.779484908859 -0.093555682754 -2.023188870887 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 H18 Shell 18 S 6 bf 56 - 56 -6.011288169771 1.531462211528 -1.870420793196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.472247919304 -1.501919817450 -3.330769273830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8820048593 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) = -0.323432764056E-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 -- -0.64583 -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 0.20975 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 -0.27818 0.00421 0.27861 -0.29861 2 1PX 0.01867 -0.01299 0.01449 0.06888 0.02396 3 1PY 0.08758 -0.09818 -0.02307 0.08295 -0.02204 4 1PZ -0.02534 0.03636 -0.06041 0.12470 0.02449 5 2 C 1S 0.22306 -0.33490 0.13695 -0.14070 -0.26818 6 1PX 0.06501 -0.04774 0.18592 0.03214 0.13070 7 1PY 0.07523 -0.04845 -0.00548 -0.08747 0.04244 8 1PZ 0.03673 -0.04554 -0.08281 0.13451 -0.07833 9 3 C 1S 0.17639 -0.24558 -0.24823 -0.37130 -0.21096 10 1PX 0.07472 -0.05245 0.06458 0.10888 0.06971 11 1PY -0.00851 0.04023 -0.10361 -0.02310 0.14205 12 1PZ 0.03083 -0.02062 -0.04947 0.08991 0.09331 13 4 C 1S 0.20810 -0.17410 -0.39796 -0.10847 0.30672 14 1PX 0.06337 0.00245 0.04078 0.13431 0.02377 15 1PY -0.05462 0.06601 -0.04554 -0.02915 0.15515 16 1PZ -0.01284 0.01274 -0.00992 0.10040 0.08410 17 5 C 1S 0.28139 -0.14104 -0.20694 0.26596 0.20108 18 1PX -0.00536 0.07576 0.08985 0.02282 -0.04683 19 1PY -0.03855 0.08293 -0.03857 -0.11249 0.09379 20 1PZ -0.09330 -0.01303 -0.00257 0.05529 -0.02542 21 6 C 1S 0.19181 -0.24154 -0.09590 0.42686 -0.11567 22 1PX -0.01441 0.03928 0.01806 -0.01373 0.04574 23 1PY 0.03432 0.00993 -0.05221 -0.00737 0.12680 24 1PZ -0.08674 0.08978 0.00013 -0.06102 0.04477 25 7 H 1S 0.04177 -0.08243 0.00556 0.09625 -0.12674 26 8 H 1S 0.05763 -0.11253 0.05399 -0.08256 -0.13248 27 9 H 1S 0.08823 -0.03145 -0.09492 0.10493 0.10553 28 10 H 1S 0.04954 -0.06918 -0.03800 0.16713 -0.03782 29 11 S 1S 0.52364 0.27504 0.07015 0.03553 0.07389 30 1PX -0.16320 0.03965 -0.04703 -0.00411 -0.08663 31 1PY 0.12013 0.25516 -0.13300 0.00400 -0.14193 32 1PZ -0.07166 -0.13720 -0.08712 0.10377 0.03376 33 1D 0 -0.00828 -0.00734 -0.00668 0.00903 0.00449 34 1D+1 -0.00551 0.00403 0.01464 -0.01370 0.00131 35 1D-1 -0.03142 -0.04396 0.01405 -0.00093 0.03556 36 1D+2 -0.03527 -0.04711 -0.00391 0.00564 0.01545 37 1D-2 0.01250 -0.00646 0.01876 -0.00324 0.00993 38 12 O 1S 0.39600 0.50358 -0.05792 -0.05225 -0.24434 39 1PX -0.01977 0.01365 -0.00399 0.00035 -0.02214 40 1PY -0.20439 -0.19318 -0.00618 0.01433 0.03717 41 1PZ 0.11582 0.10843 -0.02557 0.01056 -0.02386 42 13 O 1S 0.30021 -0.21733 0.60764 -0.26347 0.34157 43 1PX -0.03635 0.12766 -0.06663 0.07584 0.07677 44 1PY 0.08895 0.06050 0.01318 -0.00490 0.07212 45 1PZ 0.11962 -0.08271 0.10007 -0.00299 0.02996 46 14 C 1S 0.06570 -0.06145 -0.30824 -0.13083 0.34952 47 1PX 0.02852 -0.01124 -0.04579 0.01718 0.06690 48 1PY -0.04290 0.04159 0.11322 0.04130 -0.08183 49 1PZ -0.00970 0.00933 0.02803 0.04017 -0.00300 50 15 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 51 16 H 1S 0.02311 -0.01704 -0.10988 -0.03151 0.14801 52 17 C 1S 0.04764 -0.10522 -0.19956 -0.38182 -0.23702 53 1PX 0.03673 -0.05674 -0.05801 -0.10692 -0.06234 54 1PY -0.00377 0.01349 -0.02030 0.00672 0.05326 55 1PZ 0.01884 -0.03121 -0.05767 -0.05816 -0.01887 56 18 H 1S 0.01416 -0.03205 -0.08986 -0.14787 -0.06662 57 19 H 1S 0.01486 -0.03807 -0.05941 -0.14491 -0.11209 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 0.24431 0.25829 0.20502 0.09708 0.25348 2 1PX -0.04699 0.09447 -0.03853 -0.04092 -0.04553 3 1PY -0.05024 -0.01289 -0.04208 -0.09848 -0.17997 4 1PZ -0.11032 0.22344 -0.01761 -0.16540 -0.06189 5 2 C 1S 0.29187 -0.27860 -0.07672 0.18796 -0.12187 6 1PX 0.05387 0.08596 -0.09179 -0.02584 0.15022 7 1PY -0.10963 -0.05325 0.03736 -0.19391 -0.17941 8 1PZ 0.03073 0.04270 0.22874 0.00991 0.10692 9 3 C 1S -0.13216 -0.09613 0.13744 -0.23197 -0.18932 10 1PX 0.15862 -0.21549 0.08372 -0.11201 -0.07975 11 1PY -0.04395 0.11018 0.06659 -0.15645 0.15075 12 1PZ 0.09121 -0.06168 0.12444 -0.15733 0.06716 13 4 C 1S 0.13953 -0.08592 0.09969 -0.23476 0.21487 14 1PX -0.09626 -0.17240 -0.08277 0.06609 0.15745 15 1PY 0.17010 0.16602 -0.07851 0.21315 -0.01744 16 1PZ 0.03815 0.00582 -0.14137 0.11825 0.08790 17 5 C 1S -0.25261 -0.25437 -0.25930 0.11552 0.14289 18 1PX -0.09556 0.02431 -0.01089 0.20800 -0.15184 19 1PY 0.07596 -0.09353 -0.00391 0.09289 0.20950 20 1PZ -0.00896 0.07453 -0.23600 -0.02850 -0.07942 21 6 C 1S -0.12273 0.29727 -0.19205 -0.15757 -0.23566 22 1PX -0.06970 -0.02618 -0.07714 0.05054 -0.09910 23 1PY -0.14566 -0.21973 -0.17953 0.02750 -0.05267 24 1PZ -0.03851 0.02913 -0.13142 -0.05500 -0.14962 25 7 H 1S 0.13020 0.14226 0.11794 0.08611 0.22393 26 8 H 1S 0.14462 -0.12890 -0.11378 0.16719 -0.05045 27 9 H 1S -0.10406 -0.11229 -0.21293 0.12255 0.08040 28 10 H 1S -0.07064 0.16941 -0.15579 -0.09618 -0.21028 29 11 S 1S -0.21734 -0.00731 0.33794 0.32134 -0.14075 30 1PX 0.08166 0.04181 -0.06316 -0.02666 -0.02121 31 1PY 0.12360 -0.07126 -0.15107 -0.02290 0.03157 32 1PZ -0.08431 -0.14070 -0.05563 0.14784 0.01516 33 1D 0 -0.01349 -0.00604 -0.00529 0.01008 -0.00384 34 1D+1 0.00537 0.02055 0.01413 -0.01429 -0.00828 35 1D-1 -0.03020 0.00416 0.03047 0.01158 0.00746 36 1D+2 -0.01431 -0.01938 0.00573 0.00795 -0.00061 37 1D-2 -0.01012 0.01324 0.01609 -0.00289 -0.00888 38 12 O 1S 0.26463 0.07048 -0.32553 -0.28459 0.10181 39 1PX 0.01748 0.01590 -0.02106 -0.00550 -0.01504 40 1PY 0.00723 -0.02032 -0.10764 -0.07506 0.07272 41 1PZ -0.00593 -0.03420 0.01741 0.08614 -0.01556 42 13 O 1S -0.03295 0.24655 -0.16072 -0.17594 0.11017 43 1PX -0.16622 0.16556 0.25345 0.01011 0.05151 44 1PY -0.14514 0.05292 0.23307 -0.01075 -0.10413 45 1PZ -0.00937 -0.02285 0.10506 0.08415 -0.02102 46 14 C 1S 0.35692 0.25821 -0.04412 0.22982 -0.22849 47 1PX 0.01830 -0.05800 -0.02383 -0.01107 0.14634 48 1PY -0.02967 0.02770 -0.04963 0.15084 -0.19087 49 1PZ -0.00110 -0.01478 -0.05576 0.06189 -0.00921 50 15 H 1S 0.14636 0.15921 -0.00998 0.13139 -0.21013 51 16 H 1S 0.15722 0.11117 -0.06634 0.18523 -0.15601 52 17 C 1S -0.34431 0.26685 -0.15441 0.18245 0.19668 53 1PX -0.02561 -0.05471 0.06222 -0.11299 -0.19231 54 1PY 0.00381 0.04889 0.02782 -0.04976 0.06930 55 1PZ -0.01144 -0.00269 0.06755 -0.10019 -0.07218 56 18 H 1S -0.14334 0.16642 -0.07917 0.10402 0.18410 57 19 H 1S -0.15035 0.11527 -0.12063 0.16473 0.13536 11 12 13 14 15 O O O O O Eigenvalues -- -0.64583 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.07353 0.04207 0.12473 0.08087 -0.01295 2 1PX 0.09440 -0.13065 -0.02525 0.11192 -0.12364 3 1PY 0.35234 0.07609 -0.15403 -0.03450 -0.30894 4 1PZ -0.13272 -0.06238 -0.12435 0.30443 -0.00199 5 2 C 1S -0.00311 -0.00701 -0.10558 -0.15524 0.04805 6 1PX 0.22750 -0.25631 0.09909 0.08458 -0.06339 7 1PY 0.10790 0.07938 -0.05443 0.33905 0.12041 8 1PZ 0.16838 0.21649 0.14352 -0.10931 -0.00447 9 3 C 1S -0.13295 0.04531 0.16887 0.09426 -0.01327 10 1PX 0.08601 0.00467 -0.16853 0.05694 0.31450 11 1PY 0.06038 -0.27540 0.15173 -0.07028 0.02944 12 1PZ 0.08821 -0.03586 0.02132 -0.17568 0.13294 13 4 C 1S -0.06084 -0.09494 -0.17939 -0.07952 -0.00305 14 1PX -0.00927 0.14688 -0.11174 0.22347 0.07300 15 1PY -0.08489 -0.04460 -0.11455 -0.00190 -0.20181 16 1PZ -0.04610 0.18054 -0.13669 -0.02721 -0.15696 17 5 C 1S -0.03930 0.09298 0.18189 0.02271 0.02711 18 1PX -0.03837 -0.17846 0.27259 0.02749 0.00055 19 1PY -0.25283 0.00775 0.00521 0.21212 0.06931 20 1PZ -0.14367 0.11606 0.12943 -0.21904 -0.02192 21 6 C 1S -0.00904 -0.06905 -0.12736 -0.07229 -0.03175 22 1PX -0.04086 -0.12185 0.06596 -0.08611 0.08242 23 1PY 0.10139 0.12341 0.12970 -0.28640 0.02055 24 1PZ -0.31061 -0.11051 -0.12418 -0.12271 0.32018 25 7 H 1S -0.28087 -0.02018 0.15039 0.08982 0.21573 26 8 H 1S -0.17243 -0.06865 -0.11853 -0.20885 -0.01397 27 9 H 1S -0.19357 0.05853 0.21350 0.02079 0.03603 28 10 H 1S -0.21425 -0.13996 -0.14545 -0.10112 0.21357 29 11 S 1S -0.06508 -0.17148 -0.07356 -0.07255 -0.07172 30 1PX -0.06027 -0.04583 0.00038 -0.12764 -0.17949 31 1PY -0.02614 -0.18228 -0.01505 0.14674 -0.04724 32 1PZ 0.07943 -0.22557 0.16217 0.16926 -0.04241 33 1D 0 -0.00980 0.00570 0.01196 -0.00493 0.00676 34 1D+1 -0.01176 0.02849 -0.01782 -0.01208 0.02072 35 1D-1 -0.01427 0.03641 0.01626 0.00505 0.02463 36 1D+2 0.00792 -0.00189 -0.00196 0.02110 0.02561 37 1D-2 0.01021 0.02312 0.00163 -0.02139 -0.00469 38 12 O 1S 0.12266 0.19857 0.15864 -0.01198 0.06449 39 1PX -0.02263 -0.02397 0.00923 -0.09409 -0.15484 40 1PY 0.09298 0.09942 0.17958 0.08111 0.07724 41 1PZ -0.02958 -0.21401 -0.00991 0.11661 -0.09836 42 13 O 1S -0.12990 0.08880 0.09063 -0.00583 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1PZ 0.12064 0.14193 0.20225 -0.12789 0.03110 9 3 C 1S -0.33798 -0.03048 -0.16501 -0.12761 -0.29867 10 1PX -0.17456 -0.01046 0.12925 0.17607 0.28663 11 1PY -0.12092 -0.06486 0.00432 0.01006 -0.08798 12 1PZ -0.23621 -0.04465 0.06726 0.11177 0.15132 13 4 C 1S 0.41378 -0.02649 -0.04265 0.00291 0.19250 14 1PX 0.02197 -0.02861 0.08356 -0.01316 -0.18527 15 1PY -0.31347 -0.05874 -0.08939 0.05273 0.20958 16 1PZ -0.08894 -0.06798 0.02688 0.00467 -0.02519 17 5 C 1S -0.26876 0.11104 -0.34017 -0.00771 0.14232 18 1PX 0.26870 -0.03155 -0.05808 -0.01858 0.01760 19 1PY 0.21105 -0.05377 -0.16420 -0.05836 0.10451 20 1PZ 0.03871 0.07240 -0.21718 -0.00607 0.12443 21 6 C 1S 0.11858 -0.40214 0.05782 -0.38202 0.07522 22 1PX 0.03360 0.13958 -0.09536 -0.01714 -0.05741 23 1PY 0.32654 0.18011 0.00500 0.17763 -0.10449 24 1PZ 0.03328 0.23826 -0.22916 -0.16816 -0.10343 25 7 H 1S 0.10922 0.03773 0.18647 0.05063 -0.11543 26 8 H 1S -0.08735 0.47671 0.29825 -0.31869 0.11933 27 9 H 1S -0.05966 -0.09800 0.52349 0.03969 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1PY 0.32341 -0.08212 0.33401 -0.05742 0.06318 49 1PZ 0.12061 -0.00896 0.12283 -0.00384 0.06506 50 15 H 1S 0.00035 0.02880 -0.00528 0.01798 0.04218 51 16 H 1S -0.12705 0.00490 -0.16474 0.00470 -0.08408 52 17 C 1S -0.10368 -0.04082 -0.02744 -0.00168 0.00308 53 1PX -0.24290 -0.15771 -0.04330 0.04790 0.06327 54 1PY -0.06211 0.01645 -0.03379 0.00298 -0.29996 55 1PZ -0.19223 -0.09062 -0.05194 0.03119 -0.13377 56 18 H 1S 0.01449 -0.06540 0.03207 0.02050 0.27510 57 19 H 1S -0.16369 -0.05937 -0.04352 0.04282 -0.26403 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.16836 -0.04711 0.00819 -0.00714 -0.00100 2 1PX 0.01441 -0.00463 0.00800 -0.01092 0.00956 3 1PY 0.18781 0.01808 -0.01248 -0.03166 -0.00113 4 1PZ -0.07220 -0.01200 0.02666 -0.01262 -0.01485 5 2 C 1S -0.09272 -0.01511 0.03758 0.01979 -0.07631 6 1PX 0.04115 0.03202 -0.00611 0.02118 -0.07236 7 1PY -0.07156 0.01550 -0.00004 0.02647 0.03580 8 1PZ 0.03426 0.04113 0.00766 -0.00634 0.07832 9 3 C 1S 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1D+2 0.08176 37 1D-2 0.00000 0.09767 38 12 O 1S 0.00000 0.00000 1.88315 39 1PX 0.00000 0.00000 0.00000 1.73715 40 1PY 0.00000 0.00000 0.00000 0.00000 1.40797 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.62457 42 13 O 1S 0.00000 1.88040 43 1PX 0.00000 0.00000 1.42248 44 1PY 0.00000 0.00000 0.00000 1.62668 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.64287 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12049 47 1PX 0.00000 1.10784 48 1PY 0.00000 0.00000 1.04004 49 1PZ 0.00000 0.00000 0.00000 1.08958 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83733 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83919 52 17 C 1S 0.00000 1.12109 53 1PX 0.00000 0.00000 1.03324 54 1PY 0.00000 0.00000 0.00000 1.12317 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.03550 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83925 57 19 H 1S 0.00000 0.84309 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 0.81762 7 1PY 0.97517 8 1PZ 0.95052 9 3 C 1S 1.10897 10 1PX 0.97836 11 1PY 0.97740 12 1PZ 0.98105 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 1.09041 19 1PY 1.05870 20 1PZ 1.13047 21 6 C 1S 1.10952 22 1PX 0.99175 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 S 1S 1.85390 30 1PX 1.02938 31 1PY 0.77196 32 1PZ 0.80366 33 1D 0 0.06431 34 1D+1 0.05046 35 1D-1 0.06978 36 1D+2 0.08176 37 1D-2 0.09767 38 12 O 1S 1.88315 39 1PX 1.73715 40 1PY 1.40797 41 1PZ 1.62457 42 13 O 1S 1.88040 43 1PX 1.42248 44 1PY 1.62668 45 1PZ 1.64287 46 14 C 1S 1.12049 47 1PX 1.10784 48 1PY 1.04004 49 1PZ 1.08958 50 15 H 1S 0.83733 51 16 H 1S 0.83919 52 17 C 1S 1.12109 53 1PX 1.03324 54 1PY 1.12317 55 1PZ 1.03550 56 18 H 1S 0.83925 57 19 H 1S 0.84309 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 3.843552 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.045778 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.914690 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.413745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.095525 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851041 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 S 0.000000 0.000000 0.000000 0.000000 4.822882 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652836 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572437 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357956 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837328 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839194 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.313001 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839248 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843089 Mulliken charges: 1 1 C -0.250487 2 C 0.156448 3 C -0.045778 4 C 0.085310 5 C -0.413745 6 C -0.095525 7 H 0.164211 8 H 0.148959 9 H 0.178936 10 H 0.149642 11 S 1.177118 12 O -0.652836 13 O -0.572437 14 C -0.357956 15 H 0.162672 16 H 0.160806 17 C -0.313001 18 H 0.160752 19 H 0.156911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086276 2 C 0.305407 3 C -0.045778 4 C 0.085310 5 C -0.234809 6 C 0.054117 11 S 1.177118 12 O -0.652836 13 O -0.572437 14 C -0.034478 17 C 0.004662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7528 Y= -1.5059 Z= 3.4684 Tot= 3.8554 N-N= 3.528820048593D+02 E-N=-6.338387402433D+02 KE=-3.453724000691D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999075 2 O -1.112492 -0.981189 3 O -1.038667 -0.956225 4 O -1.011925 -1.000545 5 O -0.983654 -0.946551 6 O -0.902934 -0.878584 7 O -0.865636 -0.847374 8 O -0.798891 -0.727835 9 O -0.781769 -0.749975 10 O -0.711253 -0.715708 11 O -0.645825 -0.621753 12 O -0.637421 -0.551203 13 O -0.612841 -0.594912 14 O -0.597572 -0.545193 15 O -0.556856 -0.514596 16 O -0.547884 -0.456042 17 O -0.527909 -0.491693 18 O -0.518987 -0.510546 19 O -0.504748 -0.471616 20 O -0.494081 -0.420172 21 O -0.472679 -0.400289 22 O -0.466961 -0.399064 23 O -0.452833 -0.421816 24 O -0.433212 -0.421772 25 O -0.409317 -0.345891 26 O -0.397336 -0.289716 27 O -0.387828 -0.366201 28 O -0.359943 -0.363844 29 O -0.321812 -0.279240 30 V -0.009069 -0.213050 31 V -0.001552 -0.249592 32 V 0.017743 -0.190468 33 V 0.034632 -0.195773 34 V 0.041525 -0.142054 35 V 0.063435 -0.236783 36 V 0.113917 -0.216595 37 V 0.116393 -0.147277 38 V 0.127108 -0.230148 39 V 0.135545 -0.201902 40 V 0.136104 -0.215301 41 V 0.148376 -0.241371 42 V 0.183347 -0.238104 43 V 0.188896 -0.256783 44 V 0.201563 -0.211827 45 V 0.202718 -0.185706 46 V 0.203931 -0.171139 47 V 0.204266 -0.195844 48 V 0.206966 -0.171001 49 V 0.209754 -0.162849 50 V 0.211859 -0.216275 51 V 0.213562 -0.224544 52 V 0.221275 -0.246526 53 V 0.223957 -0.241743 54 V 0.228130 -0.129269 55 V 0.232127 -0.121854 56 V 0.235229 -0.247614 57 V 0.267517 -0.036188 Total kinetic energy from orbitals=-3.453724000691D+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 -0.000050890 0.000072229 -0.000034344 2 6 0.000048225 0.000050262 -0.000032712 3 6 -0.000091896 0.000108900 -0.000089795 4 6 -0.000095410 0.000226501 0.000067079 5 6 0.000001049 0.000053790 -0.000030919 6 6 -0.000048397 0.000064153 -0.000012549 7 1 -0.000006450 0.000019033 -0.000004726 8 1 0.000009793 0.000010290 0.000000229 9 1 0.000000355 0.000004258 -0.000004401 10 1 -0.000011910 0.000014134 -0.000013047 11 16 0.000143397 0.000099576 0.000003509 12 8 0.000087314 -0.000264185 -0.000144043 13 8 0.000063953 -0.000057924 0.000045237 14 6 -0.000101617 -0.000251065 0.000106686 15 1 0.000000198 -0.000034270 0.000021473 16 1 -0.000025930 -0.000043755 -0.000007841 17 6 0.000052881 -0.000031524 0.000109568 18 1 0.000023657 -0.000040171 0.000009940 19 1 0.000001677 -0.000000232 0.000010654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264185 RMS 0.000080042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335639 RMS 0.000099835 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 --- 0.14126 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 0.33192 0.33869 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37371 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.67306601D-05 EMin= 8.59041190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599158 RMS(Int)= 0.00001354 Iteration 2 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86167 -0.00012 0.00000 -0.00011 -0.00011 2.86156 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 0.00014 0.00015 2.88503 R5 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R6 2.72938 0.00002 0.00000 -0.00013 -0.00013 2.72925 R7 2.80493 -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 2.85328 R10 2.52376 -0.00022 0.00000 -0.00037 -0.00037 2.52339 R11 2.82038 -0.00009 0.00000 -0.00024 -0.00024 2.82014 R12 2.08715 0.00000 0.00000 0.00000 0.00000 2.08715 R13 3.55215 0.00027 0.00000 0.00134 0.00134 3.55348 R14 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R15 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R16 3.21631 0.00000 0.00000 -0.00033 -0.00033 3.21598 R17 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R18 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R19 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R20 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 A1 2.00651 0.00002 0.00000 0.00012 0.00011 2.00663 A2 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A3 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A4 1.89745 -0.00014 0.00000 -0.00073 -0.00073 1.89672 A5 2.00231 0.00003 0.00000 -0.00001 -0.00001 2.00229 A6 1.86500 -0.00012 0.00000 -0.00037 -0.00036 1.86464 A7 1.99576 0.00000 0.00000 -0.00007 -0.00007 1.99568 A8 1.89067 0.00027 0.00000 0.00150 0.00150 1.89217 A9 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A10 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A11 2.13048 0.00001 0.00000 0.00003 0.00003 2.13050 A12 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A13 1.96167 -0.00001 0.00000 -0.00006 -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 0.00023 2.13958 A16 1.92820 -0.00016 0.00000 -0.00225 -0.00225 1.92596 A17 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A18 1.80787 0.00029 0.00000 0.00343 0.00343 1.81130 A19 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A20 1.83003 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A21 1.92215 0.00001 0.00000 0.00031 0.00031 1.92246 A22 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A23 2.18518 -0.00001 0.00000 0.00012 0.00012 2.18529 A24 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A25 1.86507 0.00034 0.00000 0.00237 0.00237 1.86744 A26 1.69111 -0.00007 0.00000 -0.00001 -0.00002 1.69109 A27 1.94580 -0.00015 0.00000 -0.00080 -0.00081 1.94500 A28 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A31 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A32 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A33 2.15654 0.00001 0.00000 0.00003 0.00003 2.15658 A34 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 D1 -0.92735 -0.00011 0.00000 -0.00134 -0.00134 -0.92869 D2 3.09673 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D3 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D4 2.23867 -0.00010 0.00000 -0.00076 -0.00076 2.23791 D5 -0.02043 0.00000 0.00000 -0.00001 -0.00001 -0.02044 D6 -2.00745 0.00009 0.00000 0.00043 0.00043 -2.00702 D7 0.03332 0.00002 0.00000 0.00138 0.00138 0.03471 D8 -3.11323 0.00001 0.00000 0.00036 0.00035 -3.11287 D9 -3.13467 0.00001 0.00000 0.00076 0.00076 -3.13391 D10 0.00197 0.00000 0.00000 -0.00027 -0.00027 0.00170 D11 0.89188 0.00004 0.00000 -0.00269 -0.00269 0.88920 D12 -2.25409 0.00008 0.00000 0.00301 0.00301 -2.25108 D13 -3.12858 -0.00004 0.00000 -0.00340 -0.00340 -3.13198 D14 0.00863 0.00000 0.00000 0.00229 0.00229 0.01093 D15 -1.12868 0.00011 0.00000 -0.00267 -0.00267 -1.13135 D16 2.00854 0.00015 0.00000 0.00302 0.00302 2.01156 D17 -1.03897 -0.00006 0.00000 -0.00072 -0.00072 -1.03969 D18 1.00259 -0.00014 0.00000 -0.00100 -0.00100 1.00158 D19 3.12569 -0.00002 0.00000 -0.00045 -0.00045 3.12523 D20 -0.02205 0.00007 0.00000 0.00552 0.00553 -0.01653 D21 3.09618 0.00011 0.00000 0.01298 0.01298 3.10916 D22 3.12411 0.00003 0.00000 -0.00041 -0.00041 3.12370 D23 -0.04085 0.00007 0.00000 0.00705 0.00705 -0.03380 D24 -3.13695 -0.00003 0.00000 -0.00360 -0.00360 -3.14054 D25 -0.00796 -0.00002 0.00000 -0.00306 -0.00306 -0.01101 D26 -0.00034 0.00001 0.00000 0.00288 0.00288 0.00254 D27 3.12865 0.00003 0.00000 0.00342 0.00342 3.13207 D28 -0.85598 -0.00014 0.00000 -0.00531 -0.00530 -0.86129 D29 -3.10766 -0.00002 0.00000 -0.00302 -0.00302 -3.11068 D30 1.09569 -0.00021 0.00000 -0.00550 -0.00550 1.09020 D31 2.30831 -0.00017 0.00000 -0.01255 -0.01255 2.29577 D32 0.05663 -0.00006 0.00000 -0.01026 -0.01026 0.04638 D33 -2.02319 -0.00024 0.00000 -0.01274 -0.01274 -2.03593 D34 -0.00389 0.00001 0.00000 -0.00324 -0.00324 -0.00713 D35 -3.12590 -0.00004 0.00000 -0.00493 -0.00493 -3.13083 D36 3.11207 0.00005 0.00000 0.00494 0.00494 3.11701 D37 -0.00994 0.00000 0.00000 0.00325 0.00325 -0.00669 D38 0.88122 0.00012 0.00000 0.00145 0.00145 0.88266 D39 -2.25576 0.00013 0.00000 0.00240 0.00240 -2.25336 D40 3.12405 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D41 -0.01293 -0.00002 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 0.92402 0.00005 0.00000 0.00137 0.00137 0.92539 D45 -1.08260 0.00014 0.00000 0.00159 0.00159 -1.08101 D46 2.94645 -0.00007 0.00000 -0.00005 -0.00005 2.94640 D47 0.93983 0.00003 0.00000 0.00017 0.00017 0.94000 D48 -1.19008 -0.00010 0.00000 -0.00070 -0.00070 -1.19078 D49 3.08648 0.00000 0.00000 -0.00048 -0.00048 3.08600 D50 0.05803 0.00001 0.00000 0.00061 0.00061 0.05864 D51 -1.88271 -0.00028 0.00000 -0.00180 -0.00179 -1.88451 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.018289 0.001800 NO RMS Displacement 0.005991 0.001200 NO Predicted change in Energy=-8.374872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460992 -1.977290 0.595590 2 6 0 -0.676145 -1.240769 -0.709885 3 6 0 -1.432378 0.053815 -0.421876 4 6 0 -0.800838 0.846614 0.662372 5 6 0 0.422433 0.169466 1.232331 6 6 0 0.120006 -1.253379 1.565745 7 1 0 -0.753280 -3.014003 0.666444 8 1 0 -1.114359 -1.854925 -1.521863 9 1 0 0.882702 0.735908 2.061275 10 1 0 0.373490 -1.621016 2.552515 11 16 0 1.605536 0.080092 -0.226528 12 8 0 1.722921 1.428789 -0.762581 13 8 0 0.632011 -0.901296 -1.219161 14 6 0 -1.231366 2.035015 1.092990 15 1 0 -2.091856 2.541728 0.679840 16 1 0 -0.748066 2.597220 1.878231 17 6 0 -2.533480 0.394507 -1.092051 18 1 0 -3.085321 1.306506 -0.906345 19 1 0 -2.961050 -0.205157 -1.883359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514272 0.000000 3 C 2.470671 1.526691 0.000000 4 C 2.845064 2.501161 1.484240 0.000000 5 C 2.407164 2.639666 2.487992 1.509893 0.000000 6 C 1.342686 2.410914 2.840650 2.464551 1.492352 7 H 1.079456 2.246016 3.325225 3.860912 3.440494 8 H 2.219340 1.108390 2.225847 3.488193 3.747729 9 H 3.363806 3.743873 3.462787 2.191688 1.104470 10 H 2.157046 3.448126 3.861764 3.322783 2.225108 11 S 3.029725 2.680369 3.044302 2.677376 1.880423 12 O 4.267959 3.589545 3.458691 2.956143 2.693852 13 O 2.376077 1.444257 2.410312 2.940819 2.683331 14 C 4.115759 3.780131 2.502075 1.335321 2.496947 15 H 4.805033 4.271166 2.799715 2.130832 3.500647 16 H 4.759593 4.629652 3.496811 2.132069 2.771506 17 C 3.573340 2.503971 1.333278 2.506880 3.767070 18 H 4.463881 3.511600 2.129827 2.809134 4.262761 19 H 3.941566 2.769536 2.130689 3.500498 4.614740 6 7 8 9 10 6 C 0.000000 7 H 2.161288 0.000000 8 H 3.379178 2.502504 0.000000 9 H 2.187355 4.322479 4.851758 0.000000 10 H 1.083109 2.601401 4.343843 2.460834 0.000000 11 S 2.682758 3.991846 3.580505 2.487293 3.483502 12 O 3.896725 5.283188 4.405615 3.026585 4.702354 13 O 2.853387 3.152470 2.012671 3.674853 3.848425 14 C 3.586536 5.089508 4.688580 2.663558 4.251157 15 H 4.481072 5.714728 5.013338 3.743975 5.187801 16 H 3.959585 5.740582 5.613948 2.481410 4.416567 17 C 4.101267 4.228398 2.694176 4.661579 5.078943 18 H 4.789401 5.155471 3.776003 4.987741 5.700655 19 H 4.742151 4.389233 2.502535 5.587502 5.727198 11 12 13 14 15 11 S 0.000000 12 O 1.456062 0.000000 13 O 1.701821 2.613014 0.000000 14 C 3.689291 3.540970 4.176139 0.000000 15 H 4.533417 4.227498 4.783312 1.080692 0.000000 16 H 4.037994 3.800645 4.872173 1.079934 1.801386 17 C 4.240217 4.392634 3.422805 3.026743 2.818721 18 H 4.895956 4.811944 4.334835 2.822271 2.242483 19 H 4.866228 5.085815 3.719658 4.107168 3.856276 16 17 18 19 16 H 0.000000 17 C 4.106364 0.000000 18 H 3.857793 1.082016 0.000000 19 H 5.186538 1.081010 1.804196 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 -0.160285 -1.913926 0.853818 2 6 0 -0.477880 -1.396851 -0.533549 3 6 0 -1.381997 -0.173489 -0.404161 4 6 0 -0.838825 0.831543 0.543384 5 6 0 0.463848 0.389853 1.166062 6 6 0 0.339766 -0.998477 1.699222 7 1 0 -0.324050 -2.957941 1.073910 8 1 0 -0.847699 -2.165490 -1.241331 9 1 0 0.861531 1.116551 1.896550 10 1 0 0.647110 -1.192668 2.719494 11 16 0 1.632401 0.239088 -0.299457 12 8 0 1.579489 1.504429 -1.017949 13 8 0 0.773662 -0.979094 -1.120916 14 6 0 -1.405175 2.008896 0.819374 15 1 0 -2.325338 2.347769 0.365105 16 1 0 -0.984617 2.728075 1.506520 17 6 0 -2.523802 -0.062076 -1.083497 18 1 0 -3.179878 0.795099 -1.008833 19 1 0 -2.884578 -0.812331 -1.773092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590322 1.1216321 0.9667150 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 352.8243182614 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002475 0.002395 -0.001624 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) = -0.323536728309E-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 0.000032726 -0.000036376 0.000045645 2 6 0.000059228 0.000081009 -0.000115283 3 6 -0.000009428 -0.000114636 0.000072728 4 6 0.000048795 0.000001852 0.000071583 5 6 0.000140467 0.000209147 -0.000238860 6 6 -0.000094511 -0.000113486 0.000000479 7 1 -0.000008844 0.000000431 0.000005686 8 1 -0.000005054 0.000009872 -0.000019264 9 1 0.000053174 0.000039341 -0.000082469 10 1 -0.000000898 -0.000010297 -0.000008032 11 16 -0.000007290 0.000153656 0.000227427 12 8 -0.000045108 -0.000235594 -0.000010361 13 8 -0.000070194 -0.000002066 0.000020077 14 6 -0.000118209 -0.000049141 0.000149973 15 1 0.000017139 0.000017931 -0.000017020 16 1 0.000014269 0.000013683 -0.000029036 17 6 -0.000034672 0.000003689 -0.000019107 18 1 0.000018088 0.000020558 -0.000028301 19 1 0.000010323 0.000010426 -0.000025866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238860 RMS 0.000082882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218043 RMS 0.000049235 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= -1.04D-05 DEPred=-8.37D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 5.0454D-01 9.2843D-02 Trust test= 1.24D+00 RLast= 3.09D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00627 0.01204 0.01259 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04954 0.05273 0.05362 0.07038 Eigenvalues --- 0.07714 0.08236 0.10417 0.11295 0.12091 Eigenvalues --- 0.13437 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18323 0.20706 0.22692 Eigenvalues --- 0.24997 0.25030 0.28306 0.28582 0.29780 Eigenvalues --- 0.31333 0.32101 0.32773 0.33196 0.34135 Eigenvalues --- 0.35618 0.35753 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37466 0.51661 0.58395 0.59016 Eigenvalues --- 0.93064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.54590589D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32222 -0.32222 Iteration 1 RMS(Cart)= 0.00489957 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00003 -0.00004 0.00029 0.00026 2.86182 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R4 2.88503 -0.00002 0.00005 -0.00002 0.00003 2.88505 R5 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R6 2.72925 -0.00007 -0.00004 -0.00039 -0.00043 2.72882 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 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R10 2.52339 0.00005 -0.00012 0.00014 0.00002 2.52341 R11 2.82014 0.00015 -0.00008 0.00062 0.00054 2.82068 R12 2.08715 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R13 3.55348 -0.00018 0.00043 -0.00114 -0.00071 3.55278 R14 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R15 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R16 3.21598 0.00002 -0.00011 -0.00009 -0.00019 3.21578 R17 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R18 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R19 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R20 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 A1 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A2 2.07744 0.00001 -0.00004 0.00006 0.00003 2.07747 A3 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A4 1.89672 -0.00002 -0.00024 0.00007 -0.00016 1.89656 A5 2.00229 0.00002 0.00000 0.00032 0.00031 2.00261 A6 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A7 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99561 A8 1.89217 0.00006 0.00048 0.00007 0.00055 1.89272 A9 1.80290 0.00001 -0.00005 -0.00012 -0.00017 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 -0.00017 -0.00020 1.96140 A14 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A15 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A16 1.92596 -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 0.00111 0.00154 0.00264 1.81394 A19 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98924 A20 1.82918 -0.00006 -0.00028 -0.00016 -0.00044 1.82874 A21 1.92246 -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 1.86744 0.00006 0.00076 0.00035 0.00112 1.86856 A26 1.69109 0.00002 -0.00001 0.00022 0.00022 1.69131 A27 1.94500 -0.00010 -0.00026 -0.00114 -0.00140 1.94360 A28 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A31 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A32 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A33 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A34 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 D1 -0.92869 -0.00003 -0.00043 -0.00023 -0.00066 -0.92935 D2 3.09615 -0.00001 -0.00019 -0.00049 -0.00068 3.09547 D3 1.10957 0.00001 -0.00005 -0.00030 -0.00034 1.10923 D4 2.23791 -0.00002 -0.00025 0.00001 -0.00024 2.23767 D5 -0.02044 0.00000 0.00000 -0.00025 -0.00026 -0.02070 D6 -2.00702 0.00001 0.00014 -0.00006 0.00008 -2.00693 D7 0.03471 0.00000 0.00045 0.00066 0.00111 0.03581 D8 -3.11287 0.00001 0.00011 0.00051 0.00063 -3.11225 D9 -3.13391 -0.00001 0.00025 0.00040 0.00065 -3.13326 D10 0.00170 0.00001 -0.00009 0.00025 0.00017 0.00187 D11 0.88920 0.00002 -0.00087 -0.00216 -0.00303 0.88617 D12 -2.25108 -0.00001 0.00097 -0.00452 -0.00355 -2.25464 D13 -3.13198 0.00002 -0.00110 -0.00170 -0.00280 -3.13478 D14 0.01093 -0.00002 0.00074 -0.00406 -0.00332 0.00760 D15 -1.13135 0.00006 -0.00086 -0.00182 -0.00269 -1.13403 D16 2.01156 0.00003 0.00097 -0.00418 -0.00321 2.00835 D17 -1.03969 -0.00002 -0.00023 -0.00085 -0.00108 -1.04077 D18 1.00158 -0.00004 -0.00032 -0.00091 -0.00124 1.00034 D19 3.12523 -0.00002 -0.00015 -0.00099 -0.00114 3.12409 D20 -0.01653 0.00005 0.00178 0.00377 0.00556 -0.01097 D21 3.10916 0.00003 0.00418 0.00460 0.00878 3.11794 D22 3.12370 0.00008 -0.00013 0.00623 0.00610 3.12980 D23 -0.03380 0.00006 0.00227 0.00706 0.00933 -0.02447 D24 -3.14054 0.00005 -0.00116 0.00286 0.00170 -3.13885 D25 -0.01101 0.00000 -0.00099 0.00026 -0.00073 -0.01174 D26 0.00254 0.00001 0.00093 0.00017 0.00110 0.00364 D27 3.13207 -0.00004 0.00110 -0.00243 -0.00132 3.13075 D28 -0.86129 -0.00005 -0.00171 -0.00320 -0.00490 -0.86619 D29 -3.11068 -0.00007 -0.00097 -0.00326 -0.00423 -3.11491 D30 1.09020 -0.00009 -0.00177 -0.00307 -0.00485 1.08535 D31 2.29577 -0.00003 -0.00404 -0.00400 -0.00804 2.28773 D32 0.04638 -0.00005 -0.00331 -0.00406 -0.00736 0.03901 D33 -2.03593 -0.00007 -0.00410 -0.00387 -0.00798 -2.04391 D34 -0.00713 -0.00001 -0.00104 -0.00165 -0.00270 -0.00982 D35 -3.13083 0.00004 -0.00159 0.00092 -0.00066 -3.13149 D36 3.11701 -0.00004 0.00159 -0.00075 0.00084 3.11785 D37 -0.00669 0.00002 0.00105 0.00182 0.00287 -0.00382 D38 0.88266 0.00005 0.00047 0.00079 0.00126 0.88392 D39 -2.25336 0.00004 0.00077 0.00093 0.00171 -2.25165 D40 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D41 -0.01274 0.00001 0.00006 0.00059 0.00065 -0.01210 D42 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05803 D43 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D44 0.92539 -0.00002 0.00044 -0.00080 -0.00036 0.92503 D45 -1.08101 0.00006 0.00051 0.00024 0.00076 -1.08025 D46 2.94640 -0.00007 -0.00002 -0.00146 -0.00148 2.94492 D47 0.94000 0.00002 0.00006 -0.00042 -0.00036 0.93964 D48 -1.19078 -0.00005 -0.00023 -0.00121 -0.00143 -1.19222 D49 3.08600 0.00003 -0.00015 -0.00017 -0.00032 3.08568 D50 0.05864 -0.00002 0.00020 0.00089 0.00108 0.05972 D51 -1.88451 -0.00007 -0.00058 0.00071 0.00013 -1.88438 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015848 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy=-2.650630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461856 -1.975897 0.597807 2 6 0 -0.676922 -1.241373 -0.708965 3 6 0 -1.431558 0.054518 -0.422582 4 6 0 -0.800980 0.846690 0.662852 5 6 0 0.424414 0.171263 1.230026 6 6 0 0.121227 -1.251097 1.566090 7 1 0 -0.755458 -3.012092 0.670748 8 1 0 -1.116251 -1.856211 -1.519851 9 1 0 0.886601 0.739064 2.056917 10 1 0 0.375446 -1.617475 2.553122 11 16 0 1.606069 0.077878 -0.229272 12 8 0 1.723749 1.424304 -0.770432 13 8 0 0.631424 -0.904993 -1.219158 14 6 0 -1.236053 2.031474 1.098860 15 1 0 -2.098652 2.536633 0.688227 16 1 0 -0.753679 2.592904 1.885184 17 6 0 -2.530461 0.397070 -1.095468 18 1 0 -3.080373 1.310699 -0.912115 19 1 0 -2.956719 -0.201534 -1.888306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514408 0.000000 3 C 2.470647 1.526704 0.000000 4 C 2.843629 2.501455 1.484362 0.000000 5 C 2.407378 2.639730 2.487845 1.509794 0.000000 6 C 1.342718 2.411019 2.840877 2.463130 1.492638 7 H 1.079455 2.246157 3.325144 3.859058 3.440732 8 H 2.219692 1.108409 2.225827 3.488446 3.747816 9 H 3.364275 3.743907 3.462712 2.191559 1.104428 10 H 2.157035 3.448209 3.862077 3.321025 2.225436 11 S 3.029581 2.680034 3.043862 2.679709 1.880048 12 O 4.267354 3.587874 3.457351 2.960101 2.694479 13 O 2.375596 1.444029 2.410621 2.943151 2.683223 14 C 4.112111 3.780527 2.502271 1.335330 2.496946 15 H 4.801062 4.271626 2.799964 2.130845 3.500625 16 H 4.755675 4.630031 3.496957 2.132041 2.771548 17 C 3.574532 2.503894 1.333306 2.506980 3.766988 18 H 4.465221 3.511540 2.129841 2.809173 4.262700 19 H 3.943787 2.769401 2.130733 3.500626 4.614654 6 7 8 9 10 6 C 0.000000 7 H 2.161323 0.000000 8 H 3.379430 2.502990 0.000000 9 H 2.188023 4.323076 4.851817 0.000000 10 H 1.083094 2.601390 4.344107 2.461864 0.000000 11 S 2.682210 3.991837 3.580128 2.486254 3.482868 12 O 3.896817 5.282526 4.403295 3.027255 4.702802 13 O 2.852664 3.151992 2.012361 3.674330 3.847499 14 C 3.582706 5.084467 4.688933 2.663429 4.245779 15 H 4.477208 5.709012 5.013760 3.743835 5.182239 16 H 3.955202 5.735053 5.614298 2.481277 4.410029 17 C 4.102656 4.229958 2.693950 4.661631 5.080836 18 H 4.791089 5.157248 3.775769 4.987865 5.703048 19 H 4.744278 4.392442 2.502206 5.587540 5.730139 11 12 13 14 15 11 S 0.000000 12 O 1.455873 0.000000 13 O 1.701718 2.611543 0.000000 14 C 3.695690 3.552933 4.181330 0.000000 15 H 4.540069 4.239776 4.789177 1.080686 0.000000 16 H 4.045329 3.815176 4.877575 1.079905 1.801340 17 C 4.238285 4.388526 3.421723 3.026854 2.818821 18 H 4.893757 4.807553 4.333706 2.822242 2.242272 19 H 4.863075 5.079347 3.717174 4.107331 3.856469 16 17 18 19 16 H 0.000000 17 C 4.106450 0.000000 18 H 3.857776 1.082007 0.000000 19 H 5.186665 1.081024 1.804186 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 -0.153709 -1.910861 0.859474 2 6 0 -0.470105 -1.399936 -0.530591 3 6 0 -1.379536 -0.179857 -0.407439 4 6 0 -0.844938 0.829038 0.541068 5 6 0 0.460288 0.396792 1.164788 6 6 0 0.341307 -0.990510 1.702567 7 1 0 -0.313926 -2.954706 1.082953 8 1 0 -0.835084 -2.172350 -1.236804 9 1 0 0.853994 1.128078 1.892783 10 1 0 0.647609 -1.180000 2.724020 11 16 0 1.632447 0.245492 -0.297310 12 8 0 1.575303 1.506408 -1.022839 13 8 0 0.781312 -0.979767 -1.115939 14 6 0 -1.422160 2.000518 0.819552 15 1 0 -2.344786 2.332366 0.365108 16 1 0 -1.007954 2.722328 1.507752 17 6 0 -2.518231 -0.073857 -1.092891 18 1 0 -3.177284 0.781502 -1.023975 19 1 0 -2.872141 -0.826169 -1.783824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589898 1.1201610 0.9672889 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 352.8107259504 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001183 0.001065 -0.002389 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) = -0.323570722632E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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 0.000071732 -0.000021667 0.000040097 2 6 -0.000019649 0.000008925 -0.000000474 3 6 0.000006789 -0.000047337 0.000050182 4 6 -0.000043741 -0.000009946 0.000022609 5 6 0.000129592 0.000043979 -0.000183737 6 6 -0.000075903 -0.000089099 0.000002305 7 1 -0.000006026 0.000005502 0.000004556 8 1 -0.000025573 -0.000007607 0.000012425 9 1 0.000035035 0.000012746 -0.000020673 10 1 -0.000001358 0.000007854 -0.000007334 11 16 -0.000009526 0.000076695 0.000224358 12 8 -0.000044368 -0.000040140 -0.000003455 13 8 -0.000060331 0.000001915 -0.000073608 14 6 0.000014946 0.000014360 -0.000022345 15 1 -0.000015435 -0.000009950 0.000020278 16 1 -0.000007123 -0.000001406 0.000005585 17 6 0.000089606 0.000076082 -0.000104142 18 1 -0.000018986 -0.000000795 0.000014916 19 1 -0.000019681 -0.000020111 0.000018457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224358 RMS 0.000056382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184721 RMS 0.000026975 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= -3.40D-06 DEPred=-2.65D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3340D-02 Trust test= 1.28D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00377 0.01210 0.01284 0.01399 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03276 0.04952 0.05275 0.05327 0.07001 Eigenvalues --- 0.07805 0.08420 0.10464 0.11245 0.12624 Eigenvalues --- 0.13522 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.18475 0.20727 0.23263 Eigenvalues --- 0.24998 0.25030 0.28357 0.28664 0.29798 Eigenvalues --- 0.31382 0.32227 0.32773 0.33205 0.34097 Eigenvalues --- 0.35618 0.35764 0.35873 0.35910 0.35999 Eigenvalues --- 0.36059 0.37426 0.51628 0.58398 0.59015 Eigenvalues --- 0.92973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.58094283D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39419 -0.39422 0.00003 Iteration 1 RMS(Cart)= 0.00396388 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86182 0.00003 0.00010 0.00012 0.00022 2.86204 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.03987 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 2.72882 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 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 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R16 3.21578 0.00007 -0.00008 0.00029 0.00021 3.21599 R17 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R18 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R19 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R20 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 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 1.89656 0.00002 -0.00006 0.00052 0.00045 1.89701 A5 2.00261 0.00000 0.00012 -0.00014 -0.00002 2.00259 A6 1.86417 0.00000 -0.00018 -0.00007 -0.00026 1.86391 A7 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A8 1.89272 -0.00004 0.00022 -0.00055 -0.00033 1.89239 A9 1.80273 0.00002 -0.00007 0.00027 0.00021 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 0.00104 0.00042 0.00147 1.81541 A19 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A20 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A21 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92098 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 1.86856 -0.00003 0.00044 -0.00005 0.00039 1.86895 A26 1.69131 0.00001 0.00009 0.00012 0.00021 1.69152 A27 1.94360 -0.00003 -0.00055 -0.00053 -0.00108 1.94252 A28 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03498 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A31 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A32 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A33 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A34 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 D1 -0.92935 0.00002 -0.00026 0.00043 0.00017 -0.92918 D2 3.09547 0.00001 -0.00027 0.00022 -0.00005 3.09542 D3 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D4 2.23767 0.00001 -0.00009 0.00018 0.00009 2.23776 D5 -0.02070 0.00000 -0.00010 -0.00003 -0.00013 -0.02083 D6 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D7 0.03581 -0.00002 0.00044 0.00012 0.00056 0.03637 D8 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D9 -3.13326 0.00000 0.00026 0.00039 0.00065 -3.13261 D10 0.00187 0.00000 0.00007 0.00020 0.00027 0.00213 D11 0.88617 -0.00002 -0.00119 -0.00204 -0.00323 0.88294 D12 -2.25464 -0.00003 -0.00140 -0.00315 -0.00455 -2.25919 D13 -3.13478 -0.00001 -0.00110 -0.00186 -0.00296 -3.13774 D14 0.00760 -0.00002 -0.00131 -0.00297 -0.00428 0.00332 D15 -1.13403 -0.00002 -0.00106 -0.00193 -0.00299 -1.13702 D16 2.00835 -0.00003 -0.00127 -0.00305 -0.00431 2.00403 D17 -1.04077 0.00000 -0.00043 -0.00056 -0.00099 -1.04176 D18 1.00034 0.00002 -0.00049 -0.00027 -0.00076 0.99958 D19 3.12409 0.00000 -0.00045 -0.00050 -0.00095 3.12314 D20 -0.01097 0.00003 0.00219 0.00276 0.00495 -0.00602 D21 3.11794 0.00002 0.00346 0.00283 0.00629 3.12423 D22 3.12980 0.00004 0.00241 0.00392 0.00633 3.13613 D23 -0.02447 0.00003 0.00368 0.00400 0.00767 -0.01680 D24 -3.13885 -0.00001 0.00067 -0.00044 0.00023 -3.13862 D25 -0.01174 0.00003 -0.00029 0.00208 0.00180 -0.00994 D26 0.00364 -0.00002 0.00043 -0.00171 -0.00128 0.00236 D27 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D28 -0.86619 -0.00001 -0.00193 -0.00209 -0.00402 -0.87021 D29 -3.11491 -0.00002 -0.00167 -0.00178 -0.00345 -3.11836 D30 1.08535 0.00001 -0.00191 -0.00173 -0.00364 1.08171 D31 2.28773 0.00000 -0.00317 -0.00216 -0.00533 2.28240 D32 0.03901 -0.00001 -0.00290 -0.00186 -0.00476 0.03426 D33 -2.04391 0.00002 -0.00315 -0.00180 -0.00495 -2.04886 D34 -0.00982 0.00003 -0.00106 0.00128 0.00022 -0.00960 D35 -3.13149 0.00000 -0.00026 -0.00067 -0.00093 -3.13242 D36 3.11785 0.00002 0.00033 0.00137 0.00170 3.11954 D37 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D38 0.88392 0.00001 0.00050 0.00046 0.00096 0.88487 D39 -2.25165 0.00000 0.00067 0.00064 0.00131 -2.25034 D40 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D41 -0.01210 0.00000 0.00026 0.00036 0.00061 -0.01148 D42 -1.05803 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D43 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D44 0.92503 -0.00003 -0.00014 -0.00079 -0.00093 0.92410 D45 -1.08025 0.00000 0.00030 -0.00025 0.00005 -1.08020 D46 2.94492 -0.00003 -0.00058 -0.00099 -0.00157 2.94335 D47 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D48 -1.19222 -0.00002 -0.00057 -0.00096 -0.00153 -1.19375 D49 3.08568 0.00001 -0.00013 -0.00042 -0.00055 3.08514 D50 0.05972 -0.00002 0.00043 0.00072 0.00114 0.06087 D51 -1.88438 0.00001 0.00005 0.00087 0.00092 -1.88346 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012481 0.001800 NO RMS Displacement 0.003964 0.001200 NO Predicted change in Energy=-9.814450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462179 -1.975239 0.599835 2 6 0 -0.677873 -1.242221 -0.707816 3 6 0 -1.430828 0.055009 -0.423082 4 6 0 -0.801157 0.846472 0.663384 5 6 0 0.425927 0.172279 1.228332 6 6 0 0.122483 -1.249702 1.566540 7 1 0 -0.756712 -3.011036 0.674490 8 1 0 -1.118511 -1.857786 -1.517457 9 1 0 0.889705 0.741024 2.053683 10 1 0 0.377499 -1.614945 2.553758 11 16 0 1.605715 0.076829 -0.231663 12 8 0 1.721941 1.421913 -0.776215 13 8 0 0.630336 -0.907749 -1.219318 14 6 0 -1.239131 2.028872 1.102878 15 1 0 -2.103908 2.532383 0.694831 16 1 0 -0.757821 2.589432 1.890451 17 6 0 -2.527005 0.399947 -1.099178 18 1 0 -3.075637 1.314642 -0.917259 19 1 0 -2.952878 -0.198298 -1.892510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514527 0.000000 3 C 2.471143 1.526703 0.000000 4 C 2.842709 2.501605 1.484354 0.000000 5 C 2.407400 2.639669 2.487662 1.509781 0.000000 6 C 1.342666 2.411083 2.841416 2.462265 1.492814 7 H 1.079444 2.246263 3.325617 3.857780 3.440766 8 H 2.219795 1.108422 2.225754 3.488523 3.747774 9 H 3.364424 3.743853 3.462637 2.191590 1.104430 10 H 2.157009 3.448275 3.862689 3.319837 2.225594 11 S 3.029613 2.679811 3.042648 2.680763 1.879520 12 O 4.266677 3.586278 3.454429 2.961351 2.694336 13 O 2.375382 1.443924 2.410248 2.944662 2.683139 14 C 4.109697 3.780697 2.502286 1.335307 2.497017 15 H 4.798224 4.271842 2.800027 2.130833 3.500683 16 H 4.752822 4.630222 3.496952 2.132014 2.771695 17 C 3.576543 2.503831 1.333301 2.506903 3.766821 18 H 4.467108 3.511508 2.129856 2.809070 4.262571 19 H 3.946249 2.769282 2.130732 3.500577 4.614467 6 7 8 9 10 6 C 0.000000 7 H 2.161258 0.000000 8 H 3.379477 2.503101 0.000000 9 H 2.188362 4.323288 4.851781 0.000000 10 H 1.083067 2.601375 4.344169 2.462319 0.000000 11 S 2.682014 3.992128 3.580140 2.485283 3.482698 12 O 3.896703 5.281979 4.401594 3.027301 4.703057 13 O 2.852342 3.151862 2.012442 3.673998 3.847097 14 C 3.580227 5.081035 4.689010 2.663556 4.242163 15 H 4.474468 5.704810 5.013862 3.743951 5.178158 16 H 3.952064 5.730952 5.614418 2.481452 4.405192 17 C 4.104532 4.232569 2.693728 4.661628 5.083293 18 H 4.793026 5.159707 3.775564 4.987933 5.705663 19 H 4.746401 4.395922 2.501893 5.587505 5.733027 11 12 13 14 15 11 S 0.000000 12 O 1.455780 0.000000 13 O 1.701828 2.610606 0.000000 14 C 3.699273 3.559120 4.184644 0.000000 15 H 4.544166 4.246675 4.793180 1.080678 0.000000 16 H 4.050043 3.824059 4.881385 1.079889 1.801308 17 C 4.235134 4.382038 3.419548 3.026725 2.818646 18 H 4.890529 4.800849 4.331802 2.822026 2.241871 19 H 4.859514 5.071994 3.714288 4.107257 3.856384 16 17 18 19 16 H 0.000000 17 C 4.106305 0.000000 18 H 3.857537 1.082016 0.000000 19 H 5.186570 1.081037 1.804210 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 -0.146543 -1.909808 0.862520 2 6 0 -0.463799 -1.402462 -0.528788 3 6 0 -1.377404 -0.185158 -0.409135 4 6 0 -0.849438 0.825788 0.540891 5 6 0 0.458384 0.400752 1.164095 6 6 0 0.344643 -0.986251 1.704262 7 1 0 -0.303319 -2.953776 1.087802 8 1 0 -0.825537 -2.177455 -1.233863 9 1 0 0.849254 1.134963 1.890677 10 1 0 0.651063 -1.172773 2.726197 11 16 0 1.631593 0.251886 -0.296731 12 8 0 1.568455 1.510306 -1.025899 13 8 0 0.786602 -0.978926 -1.113622 14 6 0 -1.434855 1.992527 0.822053 15 1 0 -2.360285 2.318529 0.369099 16 1 0 -1.025769 2.715613 1.511948 17 6 0 -2.513269 -0.082284 -1.099729 18 1 0 -3.175142 0.771127 -1.033590 19 1 0 -2.862522 -0.836082 -1.791430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584513 1.1196905 0.9681613 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 352.8158511849 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000409 0.000466 -0.002138 Ang= 0.26 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) = -0.323582957266E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000020483 -0.000013179 -0.000027743 2 6 -0.000036650 -0.000028075 0.000053658 3 6 0.000015775 -0.000027820 0.000015152 4 6 -0.000027446 0.000010873 -0.000021938 5 6 0.000091932 -0.000026870 -0.000077704 6 6 -0.000032290 -0.000027807 0.000037901 7 1 0.000001819 -0.000002476 -0.000005686 8 1 -0.000017581 -0.000011653 0.000024498 9 1 0.000009443 0.000004200 0.000018753 10 1 0.000003371 0.000010381 -0.000000016 11 16 -0.000002642 0.000000726 0.000130277 12 8 -0.000011975 0.000079835 -0.000013892 13 8 -0.000019122 -0.000017688 -0.000098186 14 6 -0.000008643 0.000002207 0.000017556 15 1 0.000000341 0.000003760 -0.000001056 16 1 0.000009550 0.000011784 -0.000008339 17 6 -0.000006679 0.000012980 -0.000021430 18 1 0.000006676 0.000018340 -0.000014139 19 1 0.000003639 0.000000484 -0.000007666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130277 RMS 0.000033806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085758 RMS 0.000021650 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= -1.22D-06 DEPred=-9.81D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9783D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00267 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01915 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03575 0.04957 0.05273 0.05339 0.06946 Eigenvalues --- 0.07974 0.08378 0.10616 0.11391 0.12931 Eigenvalues --- 0.14103 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16050 0.18220 0.20717 0.22120 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31233 0.32360 0.32781 0.33251 0.33755 Eigenvalues --- 0.35618 0.35753 0.35872 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51919 0.58392 0.59056 Eigenvalues --- 0.94219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.28442618D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37295 -0.25038 -0.27932 0.15675 Iteration 1 RMS(Cart)= 0.00242108 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 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 2.72862 0.00004 -0.00011 0.00018 0.00008 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 2.75103 0.00008 -0.00008 0.00012 0.00005 2.75107 R16 3.21599 0.00008 0.00011 0.00031 0.00042 3.21641 R17 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R18 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R19 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R20 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 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 0.00059 1.89760 A5 2.00259 -0.00002 0.00003 -0.00030 -0.00027 2.00232 A6 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 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 1.80323 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 1.81541 -0.00003 0.00033 -0.00001 0.00032 1.81573 A19 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A20 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A21 1.92098 -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 1.86895 -0.00004 -0.00009 0.00007 -0.00002 1.86894 A26 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A27 1.94252 0.00001 -0.00045 0.00006 -0.00039 1.94213 A28 2.03498 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A31 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A32 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A33 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A34 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 D1 -0.92918 0.00002 0.00019 0.00033 0.00052 -0.92866 D2 3.09542 0.00001 -0.00001 0.00034 0.00033 3.09575 D3 1.10910 -0.00001 -0.00007 0.00019 0.00013 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 -0.02055 D6 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D7 0.03637 -0.00001 0.00013 -0.00013 -0.00001 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 0.88294 -0.00002 -0.00115 -0.00092 -0.00207 0.88087 D12 -2.25919 -0.00002 -0.00261 -0.00140 -0.00401 -2.26320 D13 -3.13774 -0.00001 -0.00091 -0.00108 -0.00199 -3.13973 D14 0.00332 -0.00002 -0.00236 -0.00156 -0.00393 -0.00061 D15 -1.13702 -0.00003 -0.00102 -0.00103 -0.00205 -1.13907 D16 2.00403 -0.00004 -0.00248 -0.00151 -0.00399 2.00005 D17 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D18 0.99958 0.00003 -0.00028 0.00001 -0.00026 0.99932 D19 3.12314 0.00001 -0.00042 -0.00005 -0.00048 3.12267 D20 -0.00602 0.00001 0.00166 0.00112 0.00278 -0.00324 D21 3.12423 0.00001 0.00139 0.00132 0.00271 3.12694 D22 3.13613 0.00002 0.00317 0.00163 0.00480 3.14093 D23 -0.01680 0.00002 0.00290 0.00182 0.00473 -0.01208 D24 -3.13862 0.00002 0.00086 0.00089 0.00175 -3.13687 D25 -0.00994 0.00000 0.00106 0.00007 0.00113 -0.00881 D26 0.00236 0.00001 -0.00079 0.00034 -0.00045 0.00191 D27 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D28 -0.87021 0.00001 -0.00127 -0.00083 -0.00210 -0.87231 D29 -3.11836 0.00001 -0.00133 -0.00033 -0.00166 -3.12002 D30 1.08171 0.00004 -0.00109 -0.00060 -0.00169 1.08002 D31 2.28240 0.00001 -0.00101 -0.00102 -0.00203 2.28037 D32 0.03426 0.00001 -0.00107 -0.00052 -0.00159 0.03267 D33 -2.04886 0.00004 -0.00083 -0.00078 -0.00161 -2.05047 D34 -0.00960 0.00000 0.00026 0.00003 0.00029 -0.00931 D35 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13189 D36 3.11954 0.00000 -0.00004 0.00024 0.00020 3.11975 D37 -0.00328 0.00001 0.00005 0.00041 0.00045 -0.00282 D38 0.88487 -0.00001 0.00028 0.00027 0.00055 0.88543 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 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D43 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D44 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D45 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D46 2.94335 0.00000 -0.00076 -0.00019 -0.00095 2.94240 D47 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D48 -1.19375 0.00000 -0.00064 -0.00023 -0.00087 -1.19462 D49 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D50 0.06087 0.00000 0.00046 0.00034 0.00081 0.06167 D51 -1.88346 0.00003 0.00064 0.00023 0.00087 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007619 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-3.384888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461988 -1.975381 0.601155 2 6 0 -0.678815 -1.243074 -0.706712 3 6 0 -1.430893 0.054869 -0.422818 4 6 0 -0.801616 0.845980 0.664147 5 6 0 0.426597 0.172494 1.227664 6 6 0 0.123476 -1.249369 1.566993 7 1 0 -0.756505 -3.011125 0.676575 8 1 0 -1.120441 -1.859232 -1.515352 9 1 0 0.891222 0.741671 2.052299 10 1 0 0.379412 -1.613977 2.554190 11 16 0 1.604695 0.076975 -0.233274 12 8 0 1.719007 1.421739 -0.779081 13 8 0 0.629003 -0.909009 -1.219595 14 6 0 -1.240651 2.027441 1.105101 15 1 0 -2.106334 2.530323 0.698204 16 1 0 -0.759282 2.587935 1.892683 17 6 0 -2.524903 0.401724 -1.101475 18 1 0 -3.072002 1.317699 -0.921291 19 1 0 -2.950015 -0.195856 -1.895730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514531 0.000000 3 C 2.471682 1.526720 0.000000 4 C 2.842427 2.501696 1.484365 0.000000 5 C 2.407377 2.639618 2.487609 1.509848 0.000000 6 C 1.342648 2.411109 2.841909 2.461994 1.492890 7 H 1.079442 2.246224 3.326227 3.857389 3.440765 8 H 2.219607 1.108415 2.225712 3.488558 3.747717 9 H 3.364426 3.743844 3.462675 2.191699 1.104473 10 H 2.157061 3.448318 3.863267 3.319410 2.225618 11 S 3.029788 2.679756 3.041581 2.680870 1.879197 12 O 4.266405 3.585529 3.452119 2.961072 2.694061 13 O 2.375403 1.443965 2.409789 2.945359 2.683225 14 C 4.108875 3.780819 2.502352 1.335306 2.497111 15 H 4.797359 4.272016 2.800140 2.130835 3.500774 16 H 4.751871 4.630331 3.497003 2.132018 2.771807 17 C 3.578435 2.503845 1.333320 2.506891 3.766801 18 H 4.469272 3.511545 2.129895 2.809054 4.262593 19 H 3.948597 2.769256 2.130742 3.500572 4.614410 6 7 8 9 10 6 C 0.000000 7 H 2.161248 0.000000 8 H 3.379366 2.502769 0.000000 9 H 2.188422 4.323320 4.851765 0.000000 10 H 1.083051 2.601493 4.344063 2.462300 0.000000 11 S 2.682193 3.992424 3.580362 2.484896 3.482900 12 O 3.896742 5.281797 4.401061 3.027281 4.703273 13 O 2.852450 3.151822 2.012697 3.674070 3.847171 14 C 3.579339 5.079879 4.689078 2.663695 4.240800 15 H 4.473579 5.703521 5.013981 3.744087 5.176759 16 H 3.950979 5.729607 5.614485 2.481599 4.403440 17 C 4.106184 4.235119 2.693646 4.661734 5.085468 18 H 4.795047 5.162695 3.775499 4.988105 5.708411 19 H 4.748335 4.399315 2.501769 5.587574 5.735672 11 12 13 14 15 11 S 0.000000 12 O 1.455804 0.000000 13 O 1.702049 2.610470 0.000000 14 C 3.700211 3.560420 4.185995 0.000000 15 H 4.545141 4.247889 4.794687 1.080677 0.000000 16 H 4.051297 3.826259 4.882851 1.079887 1.801291 17 C 4.232354 4.376660 3.417470 3.026754 2.818684 18 H 4.887153 4.794249 4.329510 2.822028 2.241815 19 H 4.856293 5.065895 3.711484 4.107305 3.856467 16 17 18 19 16 H 0.000000 17 C 4.106327 0.000000 18 H 3.857541 1.082033 0.000000 19 H 5.186605 1.081046 1.804234 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 -0.141314 -1.910375 0.862982 2 6 0 -0.460445 -1.403890 -0.528216 3 6 0 -1.376406 -0.188284 -0.409089 4 6 0 -0.851650 0.823111 0.542253 5 6 0 0.458066 0.401669 1.164083 6 6 0 0.347986 -0.985621 1.704481 7 1 0 -0.295497 -2.954708 1.088348 8 1 0 -0.820886 -2.179954 -1.232767 9 1 0 0.847618 1.136874 1.890432 10 1 0 0.655382 -1.171229 2.726272 11 16 0 1.630443 0.256222 -0.297340 12 8 0 1.562479 1.514169 -1.026939 13 8 0 0.788720 -0.977481 -1.113703 14 6 0 -1.441036 1.987339 0.825518 15 1 0 -2.367955 2.310684 0.373709 16 1 0 -1.033939 2.710998 1.515986 17 6 0 -2.510429 -0.086083 -1.102838 18 1 0 -3.173148 0.766817 -1.038338 19 1 0 -2.856886 -0.839735 -1.796118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576642 1.1198704 0.9688696 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 352.8224760045 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 -0.000037 -0.001290 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) = -0.323587833789E-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 -0.000000225 0.000008206 -0.000031167 2 6 -0.000036318 -0.000025171 0.000061389 3 6 0.000018437 -0.000000698 -0.000014664 4 6 -0.000009328 0.000011108 -0.000029116 5 6 0.000019274 -0.000030462 -0.000000950 6 6 0.000005268 0.000001526 0.000018140 7 1 0.000003353 -0.000006087 -0.000003777 8 1 -0.000003878 -0.000004296 0.000011123 9 1 -0.000006489 0.000000058 0.000015079 10 1 -0.000000941 0.000005134 0.000001450 11 16 -0.000002393 -0.000039032 0.000035243 12 8 0.000002375 0.000081270 -0.000011226 13 8 -0.000002931 -0.000012073 -0.000046514 14 6 0.000008687 -0.000000459 0.000002668 15 1 -0.000003593 -0.000000902 0.000002335 16 1 0.000002076 0.000003113 0.000000199 17 6 0.000012437 0.000013590 -0.000017539 18 1 -0.000001200 0.000001284 0.000001845 19 1 -0.000004610 -0.000006109 0.000005483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081270 RMS 0.000020190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079467 RMS 0.000013204 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= -4.88D-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 --- 0.00246 0.01183 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02918 0.02961 0.02967 Eigenvalues --- 0.03746 0.04960 0.05282 0.05393 0.06938 Eigenvalues --- 0.08021 0.08233 0.10617 0.11448 0.12223 Eigenvalues --- 0.13621 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16010 0.17759 0.20636 0.21736 Eigenvalues --- 0.25011 0.25047 0.28145 0.28690 0.29759 Eigenvalues --- 0.31310 0.32186 0.32782 0.33181 0.33630 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37605 0.51866 0.58407 0.59077 Eigenvalues --- 0.94143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.22113622D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53162 -0.54427 -0.17567 0.23573 -0.04740 Iteration 1 RMS(Cart)= 0.00075985 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000036 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 2.88506 R5 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R6 2.72870 0.00002 0.00012 0.00000 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 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R16 3.21641 0.00003 0.00024 0.00003 0.00026 3.21667 R17 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R18 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R19 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R20 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 A1 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A2 2.07741 0.00000 -0.00004 -0.00001 -0.00006 2.07736 A3 2.19883 0.00000 0.00001 0.00000 0.00000 2.19883 A4 1.89760 0.00002 0.00030 0.00011 0.00041 1.89801 A5 2.00232 -0.00001 -0.00020 0.00002 -0.00018 2.00214 A6 1.86390 0.00001 0.00006 -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 1.80323 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 0.00006 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 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A26 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A27 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A28 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A31 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A32 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A33 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A34 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 D1 -0.92866 0.00001 0.00033 0.00004 0.00037 -0.92829 D2 3.09575 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 0.00025 0.00021 0.00047 2.23869 D5 -0.02055 0.00000 0.00019 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 0.00001 -0.00007 -3.11209 D9 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D10 0.00223 0.00000 0.00000 -0.00018 -0.00017 0.00206 D11 0.88087 -0.00001 -0.00062 -0.00020 -0.00081 0.88005 D12 -2.26320 -0.00001 -0.00126 -0.00007 -0.00133 -2.26452 D13 -3.13973 -0.00001 -0.00066 -0.00006 -0.00072 -3.14044 D14 -0.00061 0.00000 -0.00130 0.00007 -0.00123 -0.00184 D15 -1.13907 -0.00002 -0.00067 -0.00019 -0.00087 -1.13994 D16 2.00005 -0.00002 -0.00132 -0.00006 -0.00138 1.99867 D17 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D18 0.99932 0.00002 0.00005 -0.00003 0.00003 0.99934 D19 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D20 -0.00324 0.00000 0.00063 0.00021 0.00084 -0.00240 D21 3.12694 0.00001 0.00032 0.00048 0.00080 3.12774 D22 3.14093 0.00000 0.00130 0.00007 0.00137 -3.14088 D23 -0.01208 0.00000 0.00099 0.00034 0.00133 -0.01075 D24 -3.13687 0.00000 0.00044 -0.00007 0.00036 -3.13651 D25 -0.00881 0.00000 0.00057 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 -0.87231 0.00001 -0.00039 -0.00006 -0.00046 -0.87277 D29 -3.12002 0.00001 -0.00019 -0.00011 -0.00030 -3.12032 D30 1.08002 0.00002 -0.00020 -0.00009 -0.00029 1.07974 D31 2.28037 0.00000 -0.00009 -0.00032 -0.00042 2.27996 D32 0.03267 0.00000 0.00012 -0.00037 -0.00026 0.03241 D33 -2.05047 0.00002 0.00011 -0.00035 -0.00025 -2.05072 D34 -0.00931 0.00000 0.00051 -0.00030 0.00021 -0.00911 D35 -3.13189 0.00000 0.00019 0.00003 0.00022 -3.13166 D36 3.11975 0.00001 0.00016 0.00000 0.00016 3.11991 D37 -0.00282 0.00001 -0.00015 0.00033 0.00018 -0.00265 D38 0.88543 -0.00001 0.00011 -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 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D45 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D46 2.94240 0.00001 -0.00021 -0.00002 -0.00022 2.94218 D47 0.93847 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D48 -1.19462 0.00001 -0.00021 0.00006 -0.00014 -1.19476 D49 3.08463 0.00000 -0.00022 0.00000 -0.00022 3.08441 D50 0.06167 0.00000 0.00024 0.00011 0.00036 0.06203 D51 -1.88259 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 0.002761 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-7.228032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461870 -1.975544 0.601559 2 6 0 -0.679205 -1.243431 -0.706262 3 6 0 -1.430869 0.054830 -0.422807 4 6 0 -0.801703 0.845820 0.664306 5 6 0 0.426716 0.172421 1.227574 6 6 0 0.123813 -1.249413 1.567173 7 1 0 -0.756173 -3.011351 0.677100 8 1 0 -1.121184 -1.859834 -1.514508 9 1 0 0.891433 0.741679 2.052134 10 1 0 0.380073 -1.613838 2.554350 11 16 0 1.604151 0.077265 -0.233830 12 8 0 1.717546 1.422201 -0.779589 13 8 0 0.628427 -0.909323 -1.219758 14 6 0 -1.240865 2.027103 1.105610 15 1 0 -2.106759 2.529891 0.699038 16 1 0 -0.759403 2.587554 1.893173 17 6 0 -2.524157 0.402323 -1.102311 18 1 0 -3.070765 1.318704 -0.922666 19 1 0 -2.949240 -0.195233 -1.896604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501686 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 1.079452 2.246142 3.326632 3.857461 3.440734 8 H 2.219420 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 3.863603 3.319454 2.225585 11 S 3.029909 2.679766 3.040980 2.680571 1.879124 12 O 4.266392 3.585441 3.451016 2.960349 2.693862 13 O 2.375452 1.444025 2.409444 2.945420 2.683335 14 C 4.108781 3.780838 2.502402 1.335305 2.497108 15 H 4.797302 4.272088 2.800230 2.130838 3.500787 16 H 4.751700 4.630328 3.497044 2.132027 2.771781 17 C 3.579169 2.503839 1.333325 2.506885 3.766812 18 H 4.470086 3.511542 2.129905 2.809046 4.262614 19 H 3.949346 2.769241 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379259 2.502473 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343949 2.462147 0.000000 11 S 2.682366 3.992552 3.580494 2.484964 3.483123 12 O 3.896768 5.281819 4.401164 3.027248 4.703351 13 O 2.852593 3.151779 2.012830 3.674270 3.847326 14 C 3.579237 5.079819 4.689096 2.663629 4.240605 15 H 4.473505 5.703501 5.014063 3.744026 5.176582 16 H 3.950779 5.729448 5.614484 2.481488 4.403095 17 C 4.106839 4.236183 2.693621 4.661753 5.086317 18 H 4.795816 5.163910 3.775480 4.988127 5.709442 19 H 4.748969 4.400456 2.501736 5.587585 5.736528 11 12 13 14 15 11 S 0.000000 12 O 1.455872 0.000000 13 O 1.702189 2.610734 0.000000 14 C 3.700011 3.559786 4.186190 0.000000 15 H 4.544938 4.247190 4.794915 1.080680 0.000000 16 H 4.051182 3.825831 4.883089 1.079892 1.801291 17 C 4.231175 4.374511 3.416576 3.026823 2.818798 18 H 4.885745 4.791566 4.328555 2.822103 2.241920 19 H 4.855146 5.063863 3.710491 4.107384 3.856608 16 17 18 19 16 H 0.000000 17 C 4.106399 0.000000 18 H 3.857632 1.082038 0.000000 19 H 5.186684 1.081050 1.804253 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 -0.139609 -1.910895 0.862734 2 6 0 -0.459716 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851961 0.822204 0.542980 5 6 0 0.458296 0.401432 1.164211 6 6 0 0.349395 -0.986056 1.704310 7 1 0 -0.292865 -2.955437 1.087811 8 1 0 -0.820056 -2.180532 -1.232526 9 1 0 0.847541 1.136672 1.890728 10 1 0 0.657334 -1.171666 2.725934 11 16 0 1.629879 0.257552 -0.297911 12 8 0 1.560079 1.515810 -1.026938 13 8 0 0.788907 -0.976902 -1.114206 14 6 0 -1.442167 1.985791 0.827171 15 1 0 -2.369545 2.308647 0.375948 16 1 0 -1.035355 2.709396 1.517872 17 6 0 -2.509633 -0.086672 -1.103392 18 1 0 -3.172467 0.766159 -1.039062 19 1 0 -2.855662 -0.840241 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201245 0.9691574 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 352.8268224279 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000192 -0.000128 -0.000353 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) = -0.323588813883E-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 0.000001511 0.000006239 -0.000007905 2 6 -0.000015689 -0.000003655 0.000016458 3 6 -0.000002411 0.000003314 0.000001032 4 6 -0.000008753 0.000005756 -0.000013407 5 6 -0.000001779 -0.000008543 0.000015656 6 6 0.000003627 0.000006907 0.000001670 7 1 0.000000981 -0.000003407 0.000001092 8 1 -0.000000764 -0.000001330 -0.000002755 9 1 -0.000002364 -0.000000561 0.000000807 10 1 -0.000000852 -0.000000522 -0.000000461 11 16 0.000001157 -0.000027949 -0.000014194 12 8 0.000002753 0.000025716 -0.000002134 13 8 0.000019297 0.000001672 0.000000585 14 6 0.000003929 -0.000002425 -0.000001092 15 1 -0.000000710 -0.000000678 0.000000260 16 1 -0.000001495 -0.000001311 0.000001387 17 6 -0.000002595 -0.000000427 0.000005070 18 1 0.000003240 0.000001182 -0.000001995 19 1 0.000000917 0.000000020 -0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027949 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 0.000024771 RMS 0.000003939 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= -9.80D-08 DEPred=-7.23D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.99D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01198 0.01227 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02995 Eigenvalues --- 0.03849 0.04960 0.05278 0.05323 0.07018 Eigenvalues --- 0.07161 0.08248 0.10000 0.11240 0.11809 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17901 0.20685 0.22403 Eigenvalues --- 0.24954 0.25056 0.28108 0.28693 0.29820 Eigenvalues --- 0.31375 0.31943 0.32793 0.33195 0.33912 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37621 0.51678 0.58431 0.59231 Eigenvalues --- 0.91227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07516386D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09770 -0.08998 -0.03518 0.03135 -0.00389 Iteration 1 RMS(Cart)= 0.00008078 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 2.88506 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 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R16 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 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 1.89801 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 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A26 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A27 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 A28 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 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 0.00007 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 -3.11209 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 0.88005 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 -3.14047 D14 -0.00184 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 3.12774 0.00000 -0.00004 0.00013 0.00009 3.12783 D22 -3.14088 0.00000 0.00002 0.00008 0.00010 -3.14078 D23 -0.01075 0.00000 -0.00001 0.00018 0.00017 -0.01057 D24 -3.13651 0.00000 0.00005 0.00011 0.00016 -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 -3.12032 0.00000 0.00004 -0.00002 0.00002 -3.12030 D30 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07975 D31 2.27996 0.00000 0.00006 -0.00011 -0.00005 2.27990 D32 0.03241 0.00000 0.00006 -0.00011 -0.00005 0.03236 D33 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D34 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D35 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D36 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D37 -0.00265 0.00000 0.00002 -0.00004 -0.00003 -0.00267 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 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D45 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D46 2.94218 0.00000 0.00001 0.00004 0.00004 2.94222 D47 0.93816 0.00000 -0.00002 0.00000 -0.00001 0.93815 D48 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D49 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 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 0.000315 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.064588D-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(2,13) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,11) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4559 -DE/DX = 0.0 ! ! R16 R(11,13) 1.7022 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9745 -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) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,13) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.3675 -DE/DX = 0.0 ! ! A9 A(8,2,13) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,14) 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(4,5,11) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.98 -DE/DX = 0.0 ! ! A20 A(6,5,11) 104.822 -DE/DX = 0.0 ! ! A21 A(9,5,11) 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(5,11,12) 107.0712 -DE/DX = 0.0 ! ! A26 A(5,11,13) 96.9288 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.2817 -DE/DX = 0.0 ! ! A28 A(2,13,11) 116.5649 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4198 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6087 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.2676 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1617 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -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) 50.4233 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -129.7477 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.9342 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) -0.1052 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -65.3138 -DE/DX = 0.0 ! ! D16 D(13,2,3,17) 114.5152 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,13,11) 57.258 -DE/DX = 0.0 ! ! D19 D(8,2,13,11) 178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 179.2061 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) -179.9594 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -0.6157 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) -179.7085 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -0.4673 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.006 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.7809 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 61.8644 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 130.6319 -DE/DX = 0.0 ! ! D32 D(14,4,5,9) 1.8571 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -117.4977 -DE/DX = 0.0 ! ! D34 D(3,4,14,15) -0.5218 -DE/DX = 0.0 ! ! D35 D(3,4,14,16) -179.4311 -DE/DX = 0.0 ! ! D36 D(5,4,14,15) 178.7577 -DE/DX = 0.0 ! ! D37 D(5,4,14,16) -0.1516 -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(11,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) 52.889 -DE/DX = 0.0 ! ! D45 D(4,5,11,13) -61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,11,12) 168.5743 -DE/DX = 0.0 ! ! D47 D(6,5,11,13) 53.7527 -DE/DX = 0.0 ! ! D48 D(9,5,11,12) -68.4549 -DE/DX = 0.0 ! ! D49 D(9,5,11,13) 176.7235 -DE/DX = 0.0 ! ! D50 D(5,11,13,2) 3.554 -DE/DX = 0.0 ! ! D51 D(12,11,13,2) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461870 -1.975544 0.601559 2 6 0 -0.679205 -1.243431 -0.706262 3 6 0 -1.430869 0.054830 -0.422807 4 6 0 -0.801703 0.845820 0.664306 5 6 0 0.426716 0.172421 1.227574 6 6 0 0.123813 -1.249413 1.567173 7 1 0 -0.756173 -3.011351 0.677100 8 1 0 -1.121184 -1.859834 -1.514508 9 1 0 0.891433 0.741679 2.052134 10 1 0 0.380073 -1.613838 2.554350 11 16 0 1.604151 0.077265 -0.233830 12 8 0 1.717546 1.422201 -0.779589 13 8 0 0.628427 -0.909323 -1.219758 14 6 0 -1.240865 2.027103 1.105610 15 1 0 -2.106759 2.529891 0.699038 16 1 0 -0.759403 2.587554 1.893173 17 6 0 -2.524157 0.402323 -1.102311 18 1 0 -3.070765 1.318704 -0.922666 19 1 0 -2.949240 -0.195233 -1.896604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501686 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 1.079452 2.246142 3.326632 3.857461 3.440734 8 H 2.219420 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 3.863603 3.319454 2.225585 11 S 3.029909 2.679766 3.040980 2.680571 1.879124 12 O 4.266392 3.585441 3.451016 2.960349 2.693862 13 O 2.375452 1.444025 2.409444 2.945420 2.683335 14 C 4.108781 3.780838 2.502402 1.335305 2.497108 15 H 4.797302 4.272088 2.800230 2.130838 3.500787 16 H 4.751700 4.630328 3.497044 2.132027 2.771781 17 C 3.579169 2.503839 1.333325 2.506885 3.766812 18 H 4.470086 3.511542 2.129905 2.809046 4.262614 19 H 3.949346 2.769241 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379259 2.502473 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343949 2.462147 0.000000 11 S 2.682366 3.992552 3.580494 2.484964 3.483123 12 O 3.896768 5.281819 4.401164 3.027248 4.703351 13 O 2.852593 3.151779 2.012830 3.674270 3.847326 14 C 3.579237 5.079819 4.689096 2.663629 4.240605 15 H 4.473505 5.703501 5.014063 3.744026 5.176582 16 H 3.950779 5.729448 5.614484 2.481488 4.403095 17 C 4.106839 4.236183 2.693621 4.661753 5.086317 18 H 4.795816 5.163910 3.775480 4.988127 5.709442 19 H 4.748969 4.400456 2.501736 5.587585 5.736528 11 12 13 14 15 11 S 0.000000 12 O 1.455872 0.000000 13 O 1.702189 2.610734 0.000000 14 C 3.700011 3.559786 4.186190 0.000000 15 H 4.544938 4.247190 4.794915 1.080680 0.000000 16 H 4.051182 3.825831 4.883089 1.079892 1.801291 17 C 4.231175 4.374511 3.416576 3.026823 2.818798 18 H 4.885745 4.791566 4.328555 2.822103 2.241920 19 H 4.855146 5.063863 3.710491 4.107384 3.856608 16 17 18 19 16 H 0.000000 17 C 4.106399 0.000000 18 H 3.857632 1.082038 0.000000 19 H 5.186684 1.081050 1.804253 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 -0.139609 -1.910895 0.862734 2 6 0 -0.459716 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851961 0.822204 0.542980 5 6 0 0.458296 0.401432 1.164211 6 6 0 0.349395 -0.986056 1.704310 7 1 0 -0.292865 -2.955437 1.087811 8 1 0 -0.820056 -2.180532 -1.232526 9 1 0 0.847541 1.136672 1.890728 10 1 0 0.657334 -1.171666 2.725934 11 16 0 1.629879 0.257552 -0.297911 12 8 0 1.560079 1.515810 -1.026938 13 8 0 0.788907 -0.976902 -1.114206 14 6 0 -1.442167 1.985791 0.827171 15 1 0 -2.369545 2.308647 0.375948 16 1 0 -1.035355 2.709396 1.517872 17 6 0 -2.509633 -0.086672 -1.103392 18 1 0 -3.172467 0.766159 -1.039062 19 1 0 -2.855662 -0.840241 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201245 0.9691574 ********************************************************************** 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 0.01801 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 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 30 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 31 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 32 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 33 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 34 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 35 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 36 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 37 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 38 12 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 39 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 40 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 41 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 42 13 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 43 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 44 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 45 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 46 14 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 47 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 48 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 49 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 50 15 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 51 16 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 52 17 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 53 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 54 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 55 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 56 18 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 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 -0.02393 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 0.12676 -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 0.07609 -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 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 30 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 31 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 32 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 33 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 34 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 35 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 36 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 37 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 38 12 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 39 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 40 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 41 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 42 13 O 1S -0.03121 0.24662 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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 S 1S 1.85370 30 1PX 1.03372 31 1PY 0.76810 32 1PZ 0.80303 33 1D 0 0.06488 34 1D+1 0.05177 35 1D-1 0.06994 36 1D+2 0.08304 37 1D-2 0.09435 38 12 O 1S 1.88300 39 1PX 1.73934 40 1PY 1.41170 41 1PZ 1.61867 42 13 O 1S 1.88038 43 1PX 1.42523 44 1PY 1.61762 45 1PZ 1.64917 46 14 C 1S 1.12038 47 1PX 1.10700 48 1PY 1.04192 49 1PZ 1.09081 50 15 H 1S 0.83723 51 16 H 1S 0.83919 52 17 C 1S 1.12114 53 1PX 1.03337 54 1PY 1.12303 55 1PZ 1.03425 56 18 H 1S 0.83930 57 19 H 1S 0.84308 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 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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 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 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 S 1.177460 12 O -0.652713 13 O -0.572395 14 C -0.360114 15 H 0.162771 16 H 0.160813 17 C -0.311785 18 H 0.160702 19 H 0.156917 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 S 1.177460 12 O -0.652713 13 O -0.572395 14 C -0.036530 17 C 0.005834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268224279D+02 E-N=-6.337254853685D+02 KE=-3.453672751535D+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 -0.510228 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 -0.250403 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 -0.172922 47 V 0.204274 -0.195068 48 V 0.206949 -0.169117 49 V 0.209804 -0.164204 50 V 0.211839 -0.215104 51 V 0.213486 -0.223919 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=-3.453672751535D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C8H8O2S1|AC4515|09-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.4618703871,-1.975543934,0.601 5593512|C,-0.6792048648,-1.2434314103,-0.7062618541|C,-1.4308688334,0. 0548304608,-0.4228070112|C,-0.8017033897,0.8458201464,0.664306341|C,0. 4267164405,0.1724205161,1.2275737814|C,0.1238132206,-1.249412518,1.567 1734919|H,-0.7561725709,-3.0113509175,0.6770998661|H,-1.1211839192,-1. 8598336344,-1.5145081177|H,0.8914333306,0.7416787256,2.0521343762|H,0. 3800729308,-1.6138376541,2.5543500541|S,1.6041508418,0.0772654399,-0.2 338302051|O,1.7175461029,1.4222011445,-0.7795888418|O,0.6284267737,-0. 9093225856,-1.2197582646|C,-1.2408652267,2.0271026316,1.1056101012|H,- 2.1067585623,2.5298909033,0.6990379987|H,-0.7594030879,2.5875536628,1. 8931733313|C,-2.5241566891,0.4023234936,-1.1023109851|H,-3.0707651957, 1.31870416,-0.9226657098|H,-2.9492399143,-0.1952326305,-1.8966037036|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.586e-009|RMSF= 7.802e-006|Dipole=-0.4061636,-0.7352253,1.279478|PG=C01 [X(C8H8O2S1)]| |@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 12:06:59 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4618703871,-1.975543934,0.6015593512 C,0,-0.6792048648,-1.2434314103,-0.7062618541 C,0,-1.4308688334,0.0548304608,-0.4228070112 C,0,-0.8017033897,0.8458201464,0.664306341 C,0,0.4267164405,0.1724205161,1.2275737814 C,0,0.1238132206,-1.249412518,1.5671734919 H,0,-0.7561725709,-3.0113509175,0.6770998661 H,0,-1.1211839192,-1.8598336344,-1.5145081177 H,0,0.8914333306,0.7416787256,2.0521343762 H,0,0.3800729308,-1.6138376541,2.5543500541 S,0,1.6041508418,0.0772654399,-0.2338302051 O,0,1.7175461029,1.4222011445,-0.7795888418 O,0,0.6284267737,-0.9093225856,-1.2197582646 C,0,-1.2408652267,2.0271026316,1.1056101012 H,0,-2.1067585623,2.5298909033,0.6990379987 H,0,-0.7594030879,2.5875536628,1.8931733313 C,0,-2.5241566891,0.4023234936,-1.1023109851 H,0,-3.0707651957,1.31870416,-0.9226657098 H,0,-2.9492399143,-0.1952326305,-1.8966037036 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(2,13) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5099 calculate D2E/DX2 analytically ! ! R10 R(4,14) 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(5,11) 1.8791 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.083 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4559 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.7022 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0799 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.9745 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) 108.7477 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.714 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 106.7967 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.3285 calculate D2E/DX2 analytically ! ! A8 A(3,2,13) 108.3675 calculate D2E/DX2 analytically ! ! A9 A(8,2,13) 103.3239 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3607 calculate D2E/DX2 analytically ! ! A11 A(2,3,17) 122.0535 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 125.5855 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3586 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 125.0336 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 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(4,5,11) 104.0188 calculate D2E/DX2 analytically ! ! A19 A(6,5,9) 113.98 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 104.822 calculate D2E/DX2 analytically ! ! A21 A(9,5,11) 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(5,11,12) 107.0712 calculate D2E/DX2 analytically ! ! A26 A(5,11,13) 96.9288 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 111.2817 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 116.5649 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.6087 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.9636 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 123.3897 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 123.5601 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.0464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 177.3835 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 63.5596 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 128.2676 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.1617 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) -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) 50.4233 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,17) -129.7477 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) -179.9342 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,17) -0.1052 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) -65.3138 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,17) 114.5152 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) -59.7406 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,11) 57.258 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,11) 178.9076 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.1376 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) 179.2061 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) -179.9594 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,14) -0.6157 calculate D2E/DX2 analytically ! ! D24 D(2,3,17,18) -179.7085 calculate D2E/DX2 analytically ! ! D25 D(2,3,17,19) -0.4673 calculate D2E/DX2 analytically ! ! D26 D(4,3,17,18) 0.097 calculate D2E/DX2 analytically ! ! D27 D(4,3,17,19) 179.3383 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -50.006 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) -178.7809 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 61.8644 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,6) 130.6319 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,9) 1.8571 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,11) -117.4977 calculate D2E/DX2 analytically ! ! D34 D(3,4,14,15) -0.5218 calculate D2E/DX2 analytically ! ! D35 D(3,4,14,16) -179.4311 calculate D2E/DX2 analytically ! ! D36 D(5,4,14,15) 178.7577 calculate D2E/DX2 analytically ! ! D37 D(5,4,14,16) -0.1516 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(11,5,6,1) -60.6176 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,10) 119.7456 calculate D2E/DX2 analytically ! ! D44 D(4,5,11,12) 52.889 calculate D2E/DX2 analytically ! ! D45 D(4,5,11,13) -61.9326 calculate D2E/DX2 analytically ! ! D46 D(6,5,11,12) 168.5743 calculate D2E/DX2 analytically ! ! D47 D(6,5,11,13) 53.7527 calculate D2E/DX2 analytically ! ! D48 D(9,5,11,12) -68.4549 calculate D2E/DX2 analytically ! ! D49 D(9,5,11,13) 176.7235 calculate D2E/DX2 analytically ! ! D50 D(5,11,13,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,2) -107.8349 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 -0.461870 -1.975544 0.601559 2 6 0 -0.679205 -1.243431 -0.706262 3 6 0 -1.430869 0.054830 -0.422807 4 6 0 -0.801703 0.845820 0.664306 5 6 0 0.426716 0.172421 1.227574 6 6 0 0.123813 -1.249413 1.567173 7 1 0 -0.756173 -3.011351 0.677100 8 1 0 -1.121184 -1.859834 -1.514508 9 1 0 0.891433 0.741679 2.052134 10 1 0 0.380073 -1.613838 2.554350 11 16 0 1.604151 0.077265 -0.233830 12 8 0 1.717546 1.422201 -0.779589 13 8 0 0.628427 -0.909323 -1.219758 14 6 0 -1.240865 2.027103 1.105610 15 1 0 -2.106759 2.529891 0.699038 16 1 0 -0.759403 2.587554 1.893173 17 6 0 -2.524157 0.402323 -1.102311 18 1 0 -3.070765 1.318704 -0.922666 19 1 0 -2.949240 -0.195233 -1.896604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514470 0.000000 3 C 2.471984 1.526705 0.000000 4 C 2.842449 2.501686 1.484362 0.000000 5 C 2.407329 2.639587 2.487611 1.509885 0.000000 6 C 1.342648 2.411096 2.842201 2.462062 1.492879 7 H 1.079452 2.246142 3.326632 3.857461 3.440734 8 H 2.219420 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 3.863603 3.319454 2.225585 11 S 3.029909 2.679766 3.040980 2.680571 1.879124 12 O 4.266392 3.585441 3.451016 2.960349 2.693862 13 O 2.375452 1.444025 2.409444 2.945420 2.683335 14 C 4.108781 3.780838 2.502402 1.335305 2.497108 15 H 4.797302 4.272088 2.800230 2.130838 3.500787 16 H 4.751700 4.630328 3.497044 2.132027 2.771781 17 C 3.579169 2.503839 1.333325 2.506885 3.766812 18 H 4.470086 3.511542 2.129905 2.809046 4.262614 19 H 3.949346 2.769241 2.130741 3.500566 4.614405 6 7 8 9 10 6 C 0.000000 7 H 2.161257 0.000000 8 H 3.379259 2.502473 0.000000 9 H 2.188349 4.323258 4.851745 0.000000 10 H 1.083048 2.601570 4.343949 2.462147 0.000000 11 S 2.682366 3.992552 3.580494 2.484964 3.483123 12 O 3.896768 5.281819 4.401164 3.027248 4.703351 13 O 2.852593 3.151779 2.012830 3.674270 3.847326 14 C 3.579237 5.079819 4.689096 2.663629 4.240605 15 H 4.473505 5.703501 5.014063 3.744026 5.176582 16 H 3.950779 5.729448 5.614484 2.481488 4.403095 17 C 4.106839 4.236183 2.693621 4.661753 5.086317 18 H 4.795816 5.163910 3.775480 4.988127 5.709442 19 H 4.748969 4.400456 2.501736 5.587585 5.736528 11 12 13 14 15 11 S 0.000000 12 O 1.455872 0.000000 13 O 1.702189 2.610734 0.000000 14 C 3.700011 3.559786 4.186190 0.000000 15 H 4.544938 4.247190 4.794915 1.080680 0.000000 16 H 4.051182 3.825831 4.883089 1.079892 1.801291 17 C 4.231175 4.374511 3.416576 3.026823 2.818798 18 H 4.885745 4.791566 4.328555 2.822103 2.241920 19 H 4.855146 5.063863 3.710491 4.107384 3.856608 16 17 18 19 16 H 0.000000 17 C 4.106399 0.000000 18 H 3.857632 1.082038 0.000000 19 H 5.186684 1.081050 1.804253 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 -0.139609 -1.910895 0.862734 2 6 0 -0.459716 -1.404295 -0.528132 3 6 0 -1.376084 -0.189026 -0.408880 4 6 0 -0.851961 0.822204 0.542980 5 6 0 0.458296 0.401432 1.164211 6 6 0 0.349395 -0.986056 1.704310 7 1 0 -0.292865 -2.955437 1.087811 8 1 0 -0.820056 -2.180532 -1.232526 9 1 0 0.847541 1.136672 1.890728 10 1 0 0.657334 -1.171666 2.725934 11 16 0 1.629879 0.257552 -0.297911 12 8 0 1.560079 1.515810 -1.026938 13 8 0 0.788907 -0.976902 -1.114206 14 6 0 -1.442167 1.985791 0.827171 15 1 0 -2.369545 2.308647 0.375948 16 1 0 -1.035355 2.709396 1.517872 17 6 0 -2.509633 -0.086672 -1.103392 18 1 0 -3.172467 0.766159 -1.039062 19 1 0 -2.855662 -0.840241 -1.796983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572612 1.1201245 0.9691574 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.263822715843 -3.611067501929 1.630330455597 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 -0.868738168399 -2.653732471440 -0.998024602567 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 -2.600422441870 -0.357207280708 -0.772671394451 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 -1.609973533951 1.553741250770 1.026083293397 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 0.866054477972 0.758595874012 2.200039566713 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 0.660261634854 -1.863375182204 3.220678924241 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 -0.553434909592 -5.584966794080 2.055664640929 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 -1.549681410705 -4.120607708114 -2.329136152091 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 1.601620972376 2.147997949826 3.572958381916 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 1.242181161667 -2.214127090084 5.151268027519 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 S11 Shell 11 SPD 6 bf 29 - 37 3.080024469485 0.486703296527 -0.562970842810 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 O12 Shell 12 SP 6 bf 38 - 41 2.948121436724 2.864465011958 -1.940631121606 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 O13 Shell 13 SP 6 bf 42 - 45 1.490818355066 -1.846077436055 -2.105543700421 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 C14 Shell 14 SP 6 bf 46 - 49 -2.725299928076 3.752601076325 1.563126633154 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 50 - 50 -4.477790770522 4.362709818710 0.710438989146 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 51 - 51 -1.956538111234 5.120016268213 2.868361830744 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 C17 Shell 17 SP 6 bf 52 - 55 -4.742518512133 -0.163785937441 -2.085108982082 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 H18 Shell 18 S 6 bf 56 - 56 -5.995092916894 1.447829979543 -1.963541916634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.396418736497 -1.587824739974 -3.395805104364 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268224279 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: "H:\3rd year\Transition States\Ex 3\Alt DA-exo\opt-products-alt-da-exo.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) = -0.323588813916E-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 0.01801 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 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 30 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 31 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14247 32 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 33 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 34 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 35 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 36 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 37 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 38 12 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 39 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 40 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 41 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 42 13 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 43 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 44 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 45 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 46 14 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 47 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 48 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 49 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 50 15 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 51 16 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 52 17 C 1S 0.04772 -0.10518 -0.19752 -0.38442 -0.23520 53 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 54 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 55 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 56 18 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 57 19 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 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 -0.02393 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 0.12676 -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 0.07609 -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 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 30 1PX 0.08114 0.04392 -0.06030 -0.02781 -0.02143 31 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 32 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 33 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 34 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 35 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 36 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 37 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 38 12 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 39 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 40 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 41 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 42 13 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 43 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 44 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 45 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 46 14 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 47 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 48 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18565 49 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 50 15 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 51 16 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 52 17 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 53 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 54 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 55 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 56 18 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 57 19 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 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 0.35217 0.07453 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41 1PZ 1.61867 42 13 O 1S 0.00000 1.88038 43 1PX 0.00000 0.00000 1.42523 44 1PY 0.00000 0.00000 0.00000 1.61762 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.64917 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12038 47 1PX 0.00000 1.10700 48 1PY 0.00000 0.00000 1.04192 49 1PZ 0.00000 0.00000 0.00000 1.09081 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83723 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83919 52 17 C 1S 0.00000 1.12114 53 1PX 0.00000 0.00000 1.03337 54 1PY 0.00000 0.00000 0.00000 1.12303 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.03425 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83930 57 19 H 1S 0.00000 0.84308 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 S 1S 1.85370 30 1PX 1.03372 31 1PY 0.76810 32 1PZ 0.80303 33 1D 0 0.06488 34 1D+1 0.05177 35 1D-1 0.06994 36 1D+2 0.08304 37 1D-2 0.09435 38 12 O 1S 1.88300 39 1PX 1.73934 40 1PY 1.41170 41 1PZ 1.61867 42 13 O 1S 1.88038 43 1PX 1.42523 44 1PY 1.61762 45 1PZ 1.64917 46 14 C 1S 1.12038 47 1PX 1.10700 48 1PY 1.04192 49 1PZ 1.09081 50 15 H 1S 0.83723 51 16 H 1S 0.83919 52 17 C 1S 1.12114 53 1PX 1.03337 54 1PY 1.12303 55 1PZ 1.03425 56 18 H 1S 0.83930 57 19 H 1S 0.84308 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.835805 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 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 13 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572395 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.360114 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837229 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843083 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 S 1.177460 12 O -0.652713 13 O -0.572395 14 C -0.360114 15 H 0.162771 16 H 0.160813 17 C -0.311785 18 H 0.160702 19 H 0.156917 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 S 1.177460 12 O -0.652713 13 O -0.572395 14 C -0.036530 17 C 0.005834 APT charges: 1 1 C -0.365460 2 C 0.368577 3 C -0.046814 4 C 0.177798 5 C -0.547228 6 C -0.051666 7 H 0.202666 8 H 0.104675 9 H 0.170821 10 H 0.173206 11 S 1.409615 12 O -0.714674 13 O -0.772970 14 C -0.468797 15 H 0.175469 16 H 0.205941 17 C -0.393364 18 H 0.170109 19 H 0.202104 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 S 1.409615 12 O -0.714674 13 O -0.772970 14 C -0.087387 17 C -0.021152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268224279D+02 E-N=-6.337254854128D+02 KE=-3.453672751701D+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 -0.510228 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 -0.250403 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 -0.172922 47 V 0.204274 -0.195068 48 V 0.206949 -0.169117 49 V 0.209804 -0.164204 50 V 0.211839 -0.215104 51 V 0.213486 -0.223919 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=-3.453672751701D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.808 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 --- -1.5105 -0.7612 -0.0893 0.1486 0.2658 0.7399 Low frequencies --- 55.6703 111.0946 177.5278 Diagonal vibrational polarizability: 31.2513888 11.5906189 24.4037994 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 111.0946 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 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 16 0.02 0.00 0.05 0.05 -0.07 0.00 0.09 0.04 0.06 12 8 0.12 0.05 0.12 0.41 -0.07 -0.02 -0.09 -0.12 -0.21 13 8 -0.02 0.09 -0.05 -0.08 0.07 -0.09 0.22 -0.07 0.09 14 6 0.11 0.10 -0.23 -0.27 -0.12 0.18 -0.05 -0.03 0.13 15 1 0.16 0.14 -0.30 -0.37 -0.24 0.31 -0.07 -0.03 0.17 16 1 0.16 0.15 -0.30 -0.33 -0.13 0.22 -0.11 -0.10 0.24 17 6 -0.19 -0.16 0.23 -0.09 -0.06 0.02 -0.11 -0.06 0.18 18 1 -0.26 -0.23 0.33 -0.12 -0.09 0.02 -0.21 -0.15 0.36 19 1 -0.24 -0.21 0.30 -0.07 -0.08 0.04 -0.16 -0.08 0.23 4 5 6 A A A Frequencies -- 226.3984 293.3063 302.7520 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 16 -0.04 0.02 0.19 0.02 -0.19 0.03 -0.01 -0.05 0.01 12 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 -0.07 -0.05 0.01 13 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 -0.06 0.09 -0.15 14 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 0.13 0.08 0.15 15 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 0.14 0.24 0.26 16 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 0.28 -0.04 0.20 17 6 0.04 0.09 -0.04 0.00 0.12 0.12 0.06 -0.22 -0.09 18 1 0.05 0.10 -0.03 0.04 0.14 0.26 -0.10 -0.35 -0.25 19 1 0.10 0.15 -0.14 -0.14 0.16 0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4409 363.7083 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8976 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 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 12 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 13 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 14 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 15 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 16 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 17 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 18 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 19 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 10 11 12 A A A Frequencies -- 445.4350 470.6336 512.2411 Red. masses -- 3.3250 2.9837 3.6149 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1993 7.9503 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 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 13 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 14 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 15 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 16 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 17 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 18 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0276 614.5657 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2739 5.1199 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 16 -0.07 0.01 0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 12 8 0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 13 8 -0.02 -0.05 0.09 0.03 -0.02 -0.07 0.06 -0.01 -0.03 14 6 0.06 -0.12 -0.03 -0.03 0.03 0.00 0.01 0.00 0.00 15 1 -0.21 -0.48 0.25 -0.38 -0.27 0.52 -0.02 -0.02 0.04 16 1 0.16 0.16 -0.39 0.28 0.29 -0.45 0.07 0.05 -0.10 17 6 -0.03 -0.02 -0.04 -0.04 0.01 -0.01 -0.01 0.00 -0.01 18 1 -0.14 -0.11 -0.10 -0.09 -0.03 0.05 0.34 0.32 -0.54 19 1 0.12 -0.08 -0.07 -0.03 0.01 -0.01 -0.34 -0.29 0.47 16 17 18 A A A Frequencies -- 630.4324 698.0350 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3910 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 16 0.12 0.15 0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 12 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 13 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 14 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.02 15 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 16 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 17 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 18 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 19 1 0.05 -0.09 0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6202 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 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 14 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 15 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 16 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 17 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 18 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8584 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 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 14 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 15 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 16 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 17 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 18 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 19 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9525 1042.0022 Red. masses -- 1.3837 3.1414 1.4157 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1380 66.3768 132.8004 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 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 13 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 0.04 0.01 -0.02 14 6 -0.09 -0.07 0.12 0.01 0.02 0.03 0.02 0.02 -0.04 15 1 0.34 0.30 -0.49 0.03 -0.05 -0.08 -0.10 -0.07 0.16 16 1 0.34 0.28 -0.50 -0.09 0.10 -0.02 -0.08 -0.11 0.15 17 6 0.03 0.02 -0.04 0.02 0.10 -0.04 0.08 0.05 -0.12 18 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 -0.28 -0.27 0.52 19 1 -0.10 -0.07 0.13 -0.01 -0.26 0.33 -0.37 -0.26 0.45 28 29 30 A A A Frequencies -- 1060.8698 1074.0077 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5113 138.7796 118.8298 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 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 12 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 13 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 14 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 15 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 16 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 17 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 18 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 19 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 31 32 33 A A A Frequencies -- 1118.4906 1145.9327 1195.4810 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3542 3.5693 6.1167 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 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 14 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 15 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 16 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 18 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6418 1225.2991 1258.0412 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4622 13.9245 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 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 13 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 14 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 15 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 16 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 17 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 18 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3362 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 15 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 16 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 17 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 18 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 19 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 40 41 42 A A A Frequencies -- 1350.8161 1736.9564 1790.8904 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.05 -0.06 0.00 0.00 0.01 0.00 0.23 -0.44 -0.11 15 1 0.05 0.32 0.22 0.00 -0.01 0.00 0.23 -0.07 0.12 16 1 -0.44 0.30 -0.12 0.00 0.01 0.00 -0.11 -0.18 -0.18 17 6 0.06 -0.02 0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 18 1 -0.21 -0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 0.01 19 1 -0.42 0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4506 2705.5043 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9285 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 15 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 16 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 17 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 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 -- 78.8731 75.9154 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 15 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 16 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 17 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 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 -- 157.4948 169.4835 124.1999 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 15 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 16 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 17 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 18 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 -0.19 0.24 0.02 19 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 ------------------- - 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.693311611.197021862.17548 X 0.99514 -0.07500 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 36.889032 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 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624233 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 -0.412950 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 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 5.143704 Vib (V=0) 1 0.424472D+01 0.627849 1.445675 Vib (V=0) 2 0.240976D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 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 0.209260 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 13.480040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001511 0.000006239 -0.000007906 2 6 -0.000015688 -0.000003655 0.000016459 3 6 -0.000002409 0.000003314 0.000001029 4 6 -0.000008755 0.000005756 -0.000013405 5 6 -0.000001779 -0.000008545 0.000015658 6 6 0.000003627 0.000006907 0.000001671 7 1 0.000000981 -0.000003406 0.000001091 8 1 -0.000000764 -0.000001330 -0.000002755 9 1 -0.000002364 -0.000000561 0.000000807 10 1 -0.000000852 -0.000000522 -0.000000461 11 16 0.000001157 -0.000027944 -0.000014198 12 8 0.000002754 0.000025714 -0.000002133 13 8 0.000019298 0.000001672 0.000000587 14 6 0.000003929 -0.000002425 -0.000001092 15 1 -0.000000710 -0.000000678 0.000000260 16 1 -0.000001496 -0.000001311 0.000001387 17 6 -0.000002596 -0.000000428 0.000005071 18 1 0.000003239 0.000001182 -0.000001995 19 1 0.000000918 0.000000021 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027944 RMS 0.000007802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024769 RMS 0.000003939 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= 65.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014454 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 2.88506 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 -0.00001 -0.00001 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 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R16 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 R17 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R18 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 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 1.89801 0.00000 0.00000 0.00008 0.00008 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 -0.00004 -0.00004 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 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A26 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A27 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A28 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A33 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A34 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 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 0.00000 0.00000 0.03630 D8 -3.11209 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 0.88005 0.00000 0.00000 -0.00015 -0.00015 0.87990 D12 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D13 -3.14044 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D14 -0.00184 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 3.12774 0.00000 0.00000 0.00024 0.00024 3.12797 D22 -3.14088 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 -3.12032 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 0.03241 0.00000 0.00000 -0.00019 -0.00019 0.03223 D33 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D34 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D35 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D36 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D37 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 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 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D45 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D46 2.94218 0.00000 0.00000 0.00007 0.00007 2.94225 D47 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D48 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D49 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 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 0.000522 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.348650D-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(2,13) 1.444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,17) 1.3333 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5099 -DE/DX = 0.0 ! ! R10 R(4,14) 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(5,11) 1.8791 -DE/DX = 0.0 ! ! R14 R(6,10) 1.083 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4559 -DE/DX = 0.0 ! ! R16 R(11,13) 1.7022 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0807 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0799 -DE/DX = 0.0 ! ! R19 R(17,18) 1.082 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.9745 -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) 108.7477 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.714 -DE/DX = 0.0 ! ! A6 A(1,2,13) 106.7967 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.3285 -DE/DX = 0.0 ! ! A8 A(3,2,13) 108.3675 -DE/DX = 0.0 ! ! A9 A(8,2,13) 103.3239 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3607 -DE/DX = 0.0 ! ! A11 A(2,3,17) 122.0535 -DE/DX = 0.0 ! ! A12 A(4,3,17) 125.5855 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3586 -DE/DX = 0.0 ! ! A14 A(3,4,14) 125.0336 -DE/DX = 0.0 ! ! A15 A(5,4,14) 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(4,5,11) 104.0188 -DE/DX = 0.0 ! ! A19 A(6,5,9) 113.98 -DE/DX = 0.0 ! ! A20 A(6,5,11) 104.822 -DE/DX = 0.0 ! ! A21 A(9,5,11) 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(5,11,12) 107.0712 -DE/DX = 0.0 ! ! A26 A(5,11,13) 96.9288 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.2817 -DE/DX = 0.0 ! ! A28 A(2,13,11) 116.5649 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.4198 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.6087 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.9636 -DE/DX = 0.0 ! ! A32 A(3,17,18) 123.3897 -DE/DX = 0.0 ! ! A33 A(3,17,19) 123.5601 -DE/DX = 0.0 ! ! A34 A(18,17,19) 113.0464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1871 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 177.3835 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 63.5596 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 128.2676 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.1617 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -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) 50.4233 -DE/DX = 0.0 ! ! D12 D(1,2,3,17) -129.7477 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) -179.9342 -DE/DX = 0.0 ! ! D14 D(8,2,3,17) -0.1052 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) -65.3138 -DE/DX = 0.0 ! ! D16 D(13,2,3,17) 114.5152 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) -59.7406 -DE/DX = 0.0 ! ! D18 D(3,2,13,11) 57.258 -DE/DX = 0.0 ! ! D19 D(8,2,13,11) 178.9076 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.1376 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) 179.2061 -DE/DX = 0.0 ! ! D22 D(17,3,4,5) -179.9594 -DE/DX = 0.0 ! ! D23 D(17,3,4,14) -0.6157 -DE/DX = 0.0 ! ! D24 D(2,3,17,18) -179.7085 -DE/DX = 0.0 ! ! D25 D(2,3,17,19) -0.4673 -DE/DX = 0.0 ! ! D26 D(4,3,17,18) 0.097 -DE/DX = 0.0 ! ! D27 D(4,3,17,19) 179.3383 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -50.006 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) -178.7809 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 61.8644 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 130.6319 -DE/DX = 0.0 ! ! D32 D(14,4,5,9) 1.8571 -DE/DX = 0.0 ! ! D33 D(14,4,5,11) -117.4977 -DE/DX = 0.0 ! ! D34 D(3,4,14,15) -0.5218 -DE/DX = 0.0 ! ! D35 D(3,4,14,16) -179.4311 -DE/DX = 0.0 ! ! D36 D(5,4,14,15) 178.7577 -DE/DX = 0.0 ! ! D37 D(5,4,14,16) -0.1516 -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(11,5,6,1) -60.6176 -DE/DX = 0.0 ! ! D43 D(11,5,6,10) 119.7456 -DE/DX = 0.0 ! ! D44 D(4,5,11,12) 52.889 -DE/DX = 0.0 ! ! D45 D(4,5,11,13) -61.9326 -DE/DX = 0.0 ! ! D46 D(6,5,11,12) 168.5743 -DE/DX = 0.0 ! ! D47 D(6,5,11,13) 53.7527 -DE/DX = 0.0 ! ! D48 D(9,5,11,12) -68.4549 -DE/DX = 0.0 ! ! D49 D(9,5,11,13) 176.7235 -DE/DX = 0.0 ! ! D50 D(5,11,13,2) 3.554 -DE/DX = 0.0 ! ! 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O. ABELL IN "EXPLORATION OF THE UNIVERSE" 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 Fri Feb 09 12:07:03 2018.