Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11720. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00327 -1.03691 -0.18039 C -1.71848 -1.54693 0.0147 C -0.63868 -0.67581 0.2331 C -0.86222 0.71552 0.24075 C -2.15334 1.21909 0.04124 C -3.22327 0.34499 -0.16316 H 0.82221 -2.27361 0.20571 H -3.83746 -1.71753 -0.3462 H -1.55609 -2.623 0.00305 C 0.72403 -1.20649 0.47749 C 0.31366 1.63568 0.40818 H -2.32443 2.29503 0.04189 H -4.22681 0.73876 -0.31397 H 0.72464 1.61738 1.43563 O 1.33233 1.26047 -0.5267 O 3.15616 -0.26792 0.45979 S 2.01287 -0.27571 -0.45437 H 0.09533 2.68521 0.12527 H 0.96542 -1.16934 1.56231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4001 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,17) 1.8428 estimate D2E/DX2 ! ! R15 R(10,19) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1067 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1087 estimate D2E/DX2 ! ! R19 R(15,17) 1.6817 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2472 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8532 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8996 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.179 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8052 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0148 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4247 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6811 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.886 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0398 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7592 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1516 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1448 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9954 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8595 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9604 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0295 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0094 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7413 estimate D2E/DX2 ! ! A20 A(3,10,17) 112.2516 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.388 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.5243 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.643 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.9435 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5784 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.8663 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.4027 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7202 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0066 estimate D2E/DX2 ! ! A30 A(15,11,18) 102.7931 estimate D2E/DX2 ! ! A31 A(11,15,17) 119.9277 estimate D2E/DX2 ! ! A32 A(10,17,15) 101.5431 estimate D2E/DX2 ! ! A33 A(10,17,16) 103.4816 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.7581 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1668 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8054 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8072 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1686 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4138 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.8945 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6121 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0795 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.5956 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.36 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7665 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.2779 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4494 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.0253 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.5146 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0107 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 15.0676 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 136.6859 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -101.561 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -165.9816 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -44.3633 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 77.3898 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1265 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6668 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.5396 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2536 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -71.6433 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 50.2458 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 164.0037 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 110.9111 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -127.1997 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -13.4418 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5595 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7488 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2341 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4577 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 30.451 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 144.2649 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 155.0059 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -91.1802 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -92.1231 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 21.6908 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -60.8666 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 62.7418 estimate D2E/DX2 ! ! D45 D(18,11,15,17) 178.6014 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 20.5995 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -88.4383 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003270 -1.036908 -0.180391 2 6 0 -1.718476 -1.546932 0.014704 3 6 0 -0.638683 -0.675812 0.233096 4 6 0 -0.862218 0.715518 0.240747 5 6 0 -2.153338 1.219089 0.041241 6 6 0 -3.223268 0.344987 -0.163162 7 1 0 0.822207 -2.273608 0.205707 8 1 0 -3.837459 -1.717527 -0.346202 9 1 0 -1.556091 -2.622995 0.003048 10 6 0 0.724028 -1.206485 0.477493 11 6 0 0.313660 1.635682 0.408184 12 1 0 -2.324433 2.295029 0.041887 13 1 0 -4.226814 0.738756 -0.313969 14 1 0 0.724639 1.617375 1.435627 15 8 0 1.332332 1.260465 -0.526699 16 8 0 3.156161 -0.267919 0.459791 17 16 0 2.012867 -0.275705 -0.454373 18 1 0 0.095329 2.685211 0.125271 19 1 0 0.965421 -1.169343 1.562310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396024 0.000000 3 C 2.427475 1.404456 0.000000 4 C 2.798653 2.429599 1.409193 0.000000 5 C 2.420956 2.800122 2.433442 1.400135 0.000000 6 C 1.399403 2.423921 2.806979 2.423838 1.396633 7 H 4.038907 2.649455 2.165156 3.431237 4.591280 8 H 1.089315 2.156257 3.413638 3.887966 3.407358 9 H 2.154913 1.088309 2.164736 3.418132 3.888415 10 C 3.788709 2.509164 1.482675 2.503262 3.788530 11 C 4.300137 3.796503 2.506116 1.502473 2.528691 12 H 3.407643 3.889548 3.421142 2.161590 1.089459 13 H 2.160529 3.409422 3.895506 3.410096 2.157822 14 H 4.853250 4.242720 2.926335 2.181559 3.222685 15 O 4.918871 4.181151 2.865547 2.387884 3.531878 16 O 6.240174 5.059255 3.823429 4.142765 5.529662 17 S 5.080957 3.969757 2.768288 3.119588 4.453909 18 H 4.852722 4.605773 3.441929 2.193153 2.685717 19 H 4.336479 3.121051 2.140919 2.939302 4.212471 6 7 8 9 10 6 C 0.000000 7 H 4.833112 0.000000 8 H 2.159791 4.725073 0.000000 9 H 3.408229 2.412352 2.479211 0.000000 10 C 4.289365 1.105558 4.663347 2.725902 0.000000 11 C 3.808174 3.947425 5.389332 4.668665 2.872476 12 H 2.156992 5.549831 4.305864 4.977833 4.662989 13 H 1.088532 5.902289 2.487160 4.305187 5.377844 14 H 4.445342 4.081908 5.925304 5.023420 2.981980 15 O 4.660874 3.645040 5.968899 4.868766 2.732083 16 O 6.439009 3.087829 7.187608 5.287752 2.607008 17 S 5.280831 2.417642 6.026348 4.296099 1.842778 18 H 4.070986 5.012455 5.922264 5.560502 3.957856 19 H 4.776564 1.755074 5.197170 3.301882 1.111970 11 12 13 14 15 11 C 0.000000 12 H 2.743801 0.000000 13 H 4.684217 2.483480 0.000000 14 H 1.106742 3.420317 5.324467 0.000000 15 O 1.432650 3.842596 5.587624 2.085042 0.000000 16 O 3.421428 6.064673 7.491356 3.227830 2.575941 17 S 2.699020 5.066273 6.323169 2.969071 1.681719 18 H 1.108702 2.452436 4.760519 1.803701 1.996282 19 H 3.102413 5.013651 5.841281 2.799968 3.225298 16 17 18 19 16 O 0.000000 17 S 1.463857 0.000000 18 H 4.266330 3.574907 0.000000 19 H 2.612940 2.441873 4.204727 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980046 -0.948766 -0.190339 2 6 0 -1.708167 -1.497835 -0.017916 3 6 0 -0.602931 -0.661482 0.208942 4 6 0 -0.787954 0.734963 0.248122 5 6 0 -2.066372 1.277850 0.071211 6 6 0 -3.161711 0.437947 -0.141816 7 1 0 0.813069 -2.297718 0.134276 8 1 0 -3.834077 -1.602583 -0.362852 9 1 0 -1.575613 -2.577443 -0.053858 10 6 0 0.746688 -1.234377 0.429500 11 6 0 0.414241 1.618791 0.424193 12 1 0 -2.207731 2.357810 0.096223 13 1 0 -4.155282 0.862183 -0.275012 14 1 0 0.833391 1.567227 1.447195 15 8 0 1.414094 1.235948 -0.527757 16 8 0 3.203526 -0.362581 0.409319 17 16 0 2.052622 -0.319474 -0.494252 18 1 0 0.222496 2.679726 0.165598 19 1 0 0.998345 -1.227113 1.512594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4181426 0.6906633 0.5685495 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.631471317108 -1.792907209140 -0.359687769649 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 -3.227968671098 -2.830497375539 -0.033856099753 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.139374669098 -1.250019463257 0.394843218835 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 -1.489016877408 1.388878149747 0.468881976291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.904876871079 2.414787176346 0.134568550935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.974767982723 0.827600767836 -0.267993225957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.536477940290 -4.342058549842 0.253745743676 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 -7.245355432205 -3.028443231909 -0.685691814736 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.977477328797 -4.870661176056 -0.101777295807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.411034966199 -2.332634416230 0.811636565901 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.782801364453 3.059072428319 0.801609535196 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.172006428402 4.455615135407 0.181835856762 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.852345889550 1.629290272738 -0.519696850250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.574880430619 2.961629830081 2.734802356354 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.672251049731 2.335603163800 -0.997316563148 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 6.053786879207 -0.685179291529 0.773499933593 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.878894312257 -0.603717756564 -0.934001536734 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 0.420455970186 5.063947589066 0.312934494342 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 1.886598657404 -2.318907091130 2.858388623047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0658003685 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=1902639. 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) = -0.788625297679E-01 A.U. after 21 cycles NFock= 20 Conv=0.91D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15972 -1.11234 -1.07156 -1.00410 -0.98265 Alpha occ. eigenvalues -- -0.91675 -0.87087 -0.80670 -0.78776 -0.71689 Alpha occ. eigenvalues -- -0.65354 -0.62152 -0.61070 -0.58663 -0.56317 Alpha occ. eigenvalues -- -0.54454 -0.53554 -0.52743 -0.51854 -0.49439 Alpha occ. eigenvalues -- -0.47649 -0.46800 -0.45634 -0.44898 -0.40694 Alpha occ. eigenvalues -- -0.39925 -0.36634 -0.35911 -0.32601 Alpha virt. eigenvalues -- -0.00524 -0.00225 0.01033 0.03076 0.04479 Alpha virt. eigenvalues -- 0.08330 0.11282 0.12335 0.13327 0.15697 Alpha virt. eigenvalues -- 0.16405 0.16870 0.17349 0.17568 0.18314 Alpha virt. eigenvalues -- 0.19025 0.19519 0.19903 0.20427 0.20776 Alpha virt. eigenvalues -- 0.20998 0.21368 0.21499 0.21777 0.22139 Alpha virt. eigenvalues -- 0.23002 0.23417 0.26624 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15972 -1.11234 -1.07156 -1.00410 -0.98265 1 1 C 1S 0.03092 0.30197 -0.22963 -0.15390 0.35738 2 1PX 0.01769 0.09674 -0.04778 0.06046 0.04634 3 1PY 0.00774 0.06940 -0.04233 -0.11342 -0.02802 4 1PZ 0.00310 0.01930 -0.01028 0.00375 0.00562 5 2 C 1S 0.06085 0.31966 -0.18992 0.18527 0.29834 6 1PX 0.02554 -0.00047 0.04205 0.16785 -0.10212 7 1PY 0.02492 0.12434 -0.05134 -0.00254 0.00480 8 1PZ 0.00451 0.00702 0.00229 0.02815 -0.01744 9 3 C 1S 0.16197 0.36636 -0.05403 0.40518 -0.03654 10 1PX 0.04839 -0.09399 0.09532 0.10384 -0.07469 11 1PY 0.02254 0.06069 0.05189 -0.10669 -0.16887 12 1PZ 0.00182 -0.01215 0.01078 0.01603 -0.02848 13 4 C 1S 0.13846 0.38675 0.06245 -0.00680 -0.39680 14 1PX 0.04564 -0.06081 0.15208 0.11128 -0.00344 15 1PY -0.02797 -0.06369 0.06643 -0.16752 -0.10365 16 1PZ -0.00252 -0.01730 0.00588 0.01766 -0.01838 17 5 C 1S 0.04824 0.32908 -0.11890 -0.29837 -0.26262 18 1PX 0.02324 0.03704 0.06252 0.06750 -0.14731 19 1PY -0.01919 -0.11783 0.06675 0.03250 -0.03023 20 1PZ 0.00128 -0.00064 0.00877 0.01395 -0.02780 21 6 C 1S 0.02890 0.30142 -0.21319 -0.33312 0.10926 22 1PX 0.01755 0.11323 -0.04755 -0.04891 -0.05335 23 1PY -0.00499 -0.04298 0.04332 -0.01812 -0.15371 24 1PZ 0.00219 0.01511 -0.00580 -0.00787 -0.01727 25 7 H 1S 0.08062 0.03121 -0.01715 0.19308 0.00587 26 8 H 1S 0.00659 0.08514 -0.07527 -0.05977 0.15278 27 9 H 1S 0.02077 0.09262 -0.06103 0.09858 0.12782 28 10 C 1S 0.23499 0.08879 -0.00151 0.43899 -0.02191 29 1PX 0.04798 -0.10047 -0.01271 -0.11233 0.00017 30 1PY 0.07122 0.02482 0.03144 0.01359 -0.02599 31 1PZ -0.03145 -0.00377 -0.00079 -0.01428 -0.01593 32 11 C 1S 0.15793 0.18700 0.35684 -0.10007 -0.26128 33 1PX 0.04312 -0.04682 0.10978 -0.03424 0.18844 34 1PY -0.07038 -0.05142 -0.06267 -0.03296 0.00350 35 1PZ -0.03863 -0.02793 -0.10832 0.04620 -0.06758 36 12 H 1S 0.01419 0.09818 -0.02480 -0.12504 -0.12721 37 13 H 1S 0.00591 0.08456 -0.06903 -0.13344 0.04494 38 14 H 1S 0.06918 0.06555 0.13104 -0.02707 -0.11032 39 15 O 1S 0.31741 0.08647 0.59033 -0.22907 0.42045 40 1PX -0.00159 -0.07654 -0.13986 0.01533 0.07387 41 1PY -0.12374 0.02163 -0.01153 -0.02575 -0.08720 42 1PZ 0.08730 0.03645 0.13999 -0.03897 -0.01487 43 16 O 1S 0.47292 -0.25394 -0.32789 -0.18007 -0.13644 44 1PX -0.23105 0.09153 0.09289 0.02297 0.01868 45 1PY 0.01645 -0.00249 0.01607 -0.02180 0.02062 46 1PZ -0.14733 0.07351 0.08261 0.04195 0.01466 47 17 S 1S 0.57438 -0.15522 -0.07943 0.02131 0.06546 48 1PX 0.07258 -0.12616 -0.19035 -0.13907 -0.07453 49 1PY 0.05938 0.00916 0.12905 -0.10043 0.12323 50 1PZ 0.23067 -0.07307 -0.07850 0.00466 -0.04518 51 1D 0 -0.01062 -0.00203 -0.01170 -0.00162 -0.01373 52 1D+1 0.04477 -0.02886 -0.03573 -0.02804 -0.00941 53 1D-1 -0.00801 0.00339 0.00629 -0.00724 -0.00082 54 1D+2 0.02857 -0.01409 -0.02916 -0.00173 -0.02543 55 1D-2 -0.00991 0.00144 -0.01276 0.01705 -0.01391 56 18 H 1S 0.04240 0.07012 0.12981 -0.06355 -0.12501 57 19 H 1S 0.09901 0.02965 -0.00289 0.17462 -0.01935 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87087 -0.80670 -0.78776 -0.71689 1 1 C 1S 0.17366 0.28163 0.23903 -0.00848 -0.21956 2 1PX 0.10732 -0.14780 -0.04896 0.15938 0.08246 3 1PY -0.16594 0.07256 -0.05605 -0.24044 0.11958 4 1PZ 0.00840 -0.01893 -0.01240 0.01087 0.01785 5 2 C 1S 0.32149 -0.13007 -0.10667 0.29608 0.15555 6 1PX -0.07388 -0.14231 -0.21242 -0.10437 0.21880 7 1PY -0.00097 -0.05812 0.04921 -0.17989 0.00898 8 1PZ -0.01020 -0.02409 -0.03755 -0.03005 0.02825 9 3 C 1S 0.03624 -0.19464 -0.09632 -0.27802 0.12574 10 1PX -0.16235 0.19865 0.00249 -0.06778 -0.12723 11 1PY -0.00943 -0.07058 0.26443 -0.20991 -0.11532 12 1PZ -0.02014 0.03689 -0.00793 -0.03371 -0.05100 13 4 C 1S 0.06102 -0.17409 0.25686 -0.08875 -0.17719 14 1PX 0.13276 0.18329 0.07207 -0.15273 0.13973 15 1PY 0.02595 0.13268 -0.01103 0.31351 -0.07131 16 1PZ 0.02340 0.04238 0.02155 -0.00850 0.04310 17 5 C 1S -0.28259 -0.14756 -0.15944 0.29592 -0.08837 18 1PX 0.13765 -0.12733 0.20062 0.07599 -0.25637 19 1PY 0.02525 0.02418 -0.04853 0.17451 -0.01275 20 1PZ 0.02272 -0.01753 0.03254 0.02052 -0.03278 21 6 C 1S -0.28155 0.25253 -0.13728 -0.21493 0.20195 22 1PX -0.03506 -0.12509 -0.02719 0.12397 -0.07238 23 1PY -0.14742 -0.12672 -0.21052 0.13544 0.16086 24 1PZ -0.01310 -0.02618 -0.01480 0.02630 -0.00048 25 7 H 1S -0.12278 0.16050 -0.13192 0.10636 -0.16647 26 8 H 1S 0.08571 0.16990 0.14996 0.00709 -0.18705 27 9 H 1S 0.14050 -0.03247 -0.09245 0.23340 0.07975 28 10 C 1S -0.28638 0.31232 -0.14580 0.07596 -0.24486 29 1PX -0.05545 0.08788 0.14063 0.16033 -0.04923 30 1PY -0.01422 -0.04043 0.14337 -0.10404 0.12466 31 1PZ 0.02118 0.02616 -0.06558 -0.03030 -0.12504 32 11 C 1S 0.31637 0.32912 -0.01624 0.07260 0.21353 33 1PX -0.00081 0.02271 -0.18237 -0.05166 0.05758 34 1PY 0.03987 0.06788 -0.11741 0.11121 0.06477 35 1PZ 0.00547 0.05863 0.09824 0.03178 0.19039 36 12 H 1S -0.12233 -0.04096 -0.11586 0.23091 -0.02774 37 13 H 1S -0.13983 0.15265 -0.09394 -0.13358 0.17225 38 14 H 1S 0.13838 0.17872 0.00796 0.03652 0.21456 39 15 O 1S -0.08383 -0.24321 -0.18631 -0.04616 -0.21328 40 1PX -0.12539 -0.14178 0.11592 0.04439 0.06406 41 1PY 0.17182 0.11867 -0.27781 -0.04830 -0.13060 42 1PZ 0.09463 0.11681 -0.07032 -0.01434 0.10051 43 16 O 1S 0.31530 -0.07352 -0.32397 -0.21851 -0.23232 44 1PX 0.00598 -0.01687 -0.07915 -0.06281 -0.10112 45 1PY 0.00093 -0.04314 0.02483 -0.01165 0.04705 46 1PZ -0.02637 0.02773 -0.04577 -0.02800 -0.09719 47 17 S 1S -0.20810 0.00447 0.34635 0.20776 0.26426 48 1PX 0.19772 -0.07291 -0.12402 -0.06927 -0.00278 49 1PY -0.02285 -0.17519 0.07674 -0.03435 0.07826 50 1PZ 0.02385 0.07039 -0.03628 -0.00238 -0.03214 51 1D 0 0.01522 0.01147 -0.01268 -0.00276 -0.00540 52 1D+1 0.03383 -0.02104 -0.01735 -0.01347 0.00242 53 1D-1 0.01231 -0.00386 -0.00390 -0.00723 0.01463 54 1D+2 0.02775 0.01451 -0.02155 -0.01449 -0.00331 55 1D-2 -0.00179 0.02545 -0.01191 0.00637 -0.00873 56 18 H 1S 0.15474 0.16829 -0.06464 0.10065 0.10423 57 19 H 1S -0.11970 0.16415 -0.08362 0.03763 -0.18905 11 12 13 14 15 O O O O O Eigenvalues -- -0.65354 -0.62152 -0.61070 -0.58663 -0.56317 1 1 C 1S -0.04034 0.03205 -0.00431 0.16916 -0.07539 2 1PX 0.23213 0.07145 -0.19023 -0.19199 -0.17235 3 1PY 0.16742 0.12432 0.21956 -0.15784 -0.13176 4 1PZ 0.03869 0.05562 -0.03280 -0.04187 0.03248 5 2 C 1S -0.03379 -0.06230 -0.04053 -0.15575 0.03927 6 1PX -0.04293 -0.01566 0.28501 0.01553 0.05057 7 1PY 0.25699 0.15072 0.06001 0.20985 -0.18641 8 1PZ -0.00886 0.07677 0.02025 0.00984 0.10816 9 3 C 1S -0.06679 -0.03039 0.05296 0.24016 -0.00022 10 1PX -0.20268 -0.05708 -0.09531 0.11263 -0.14585 11 1PY 0.07386 -0.08223 -0.21982 -0.03944 0.14541 12 1PZ -0.06899 0.14577 -0.09088 0.00680 0.18096 13 4 C 1S -0.06808 -0.06459 0.06197 -0.17897 0.13565 14 1PX -0.18142 -0.15311 -0.10776 -0.11724 -0.11815 15 1PY -0.12228 0.03050 0.21172 -0.14946 -0.12713 16 1PZ -0.08383 0.16343 -0.06301 -0.02168 0.10395 17 5 C 1S -0.03856 0.00554 -0.09310 0.15726 -0.03775 18 1PX 0.02232 0.05014 0.27000 -0.03195 0.09077 19 1PY -0.25999 -0.11295 -0.00590 0.28847 -0.05073 20 1PZ -0.02892 0.08376 0.01562 0.00819 0.08686 21 6 C 1S -0.03853 -0.03713 0.04078 -0.18086 0.02845 22 1PX 0.26521 0.15872 -0.17611 0.04909 -0.25179 23 1PY -0.10435 -0.13908 -0.23827 -0.03075 0.11514 24 1PZ 0.02768 0.05805 -0.05458 0.00415 0.02257 25 7 H 1S 0.05820 0.05805 0.15620 -0.14320 -0.05340 26 8 H 1S -0.20683 -0.07723 0.01283 0.26165 0.10852 27 9 H 1S -0.18194 -0.13121 -0.03239 -0.22709 0.15287 28 10 C 1S 0.01654 0.08208 -0.01136 -0.02100 -0.03942 29 1PX 0.26006 -0.05357 -0.08261 -0.21075 0.10984 30 1PY -0.06268 -0.11360 -0.22074 0.20491 -0.03473 31 1PZ -0.04505 0.26007 -0.16543 -0.08502 0.36784 32 11 C 1S 0.00198 0.08245 0.03549 -0.02634 -0.05998 33 1PX 0.21520 0.04256 -0.22863 0.20750 0.08431 34 1PY 0.12643 0.14065 0.27003 0.23057 0.03127 35 1PZ -0.12656 0.41169 -0.11564 0.02239 0.00715 36 12 H 1S -0.18617 -0.07259 -0.06742 0.28581 -0.06230 37 13 H 1S -0.20310 -0.15509 0.07008 -0.13285 0.20683 38 14 H 1S -0.02625 0.30229 -0.11944 0.04691 -0.00079 39 15 O 1S -0.02304 0.05539 0.10710 -0.01663 0.07686 40 1PX -0.16774 0.41202 0.08773 0.06438 0.10224 41 1PY 0.24990 -0.12111 0.08043 0.18509 0.26366 42 1PZ 0.14148 -0.01770 -0.27507 0.09354 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85088 37 13 H 1S 0.00000 0.84897 38 14 H 1S 0.00000 0.00000 0.86368 39 15 O 1S 0.00000 0.00000 0.00000 1.86895 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59216 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50293 42 1PZ 0.00000 1.59828 43 16 O 1S 0.00000 0.00000 1.88469 44 1PX 0.00000 0.00000 0.00000 1.45894 45 1PY 0.00000 0.00000 0.00000 0.00000 1.69480 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.66099 47 17 S 1S 0.00000 1.84009 48 1PX 0.00000 0.00000 0.75901 49 1PY 0.00000 0.00000 0.00000 0.76040 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.06366 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08253 52 1D+1 0.00000 0.06925 53 1D-1 0.00000 0.00000 0.02878 54 1D+2 0.00000 0.00000 0.00000 0.06692 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10875 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 0.84573 57 19 H 1S 0.00000 0.79215 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02325 3 1PY 1.00378 4 1PZ 0.97840 5 2 C 1S 1.10868 6 1PX 0.98511 7 1PY 1.07187 8 1PZ 1.04097 9 3 C 1S 1.08016 10 1PX 0.91936 11 1PY 0.94683 12 1PZ 0.96077 13 4 C 1S 1.10301 14 1PX 0.97860 15 1PY 0.98154 16 1PZ 1.03929 17 5 C 1S 1.10614 18 1PX 0.97012 19 1PY 1.06331 20 1PZ 0.98380 21 6 C 1S 1.10545 22 1PX 1.05211 23 1PY 0.99094 24 1PZ 1.01860 25 7 H 1S 0.81066 26 8 H 1S 0.85398 27 9 H 1S 0.84605 28 10 C 1S 1.13505 29 1PX 1.09459 30 1PY 1.17702 31 1PZ 1.20472 32 11 C 1S 1.09754 33 1PX 0.88333 34 1PY 1.05153 35 1PZ 0.98550 36 12 H 1S 0.85088 37 13 H 1S 0.84897 38 14 H 1S 0.86368 39 15 O 1S 1.86895 40 1PX 1.59216 41 1PY 1.50293 42 1PZ 1.59828 43 16 O 1S 1.88469 44 1PX 1.45894 45 1PY 1.69480 46 1PZ 1.66099 47 17 S 1S 1.84009 48 1PX 0.75901 49 1PY 0.76040 50 1PZ 1.06366 51 1D 0 0.08253 52 1D+1 0.06925 53 1D-1 0.02878 54 1D+2 0.06692 55 1D-2 0.10875 56 18 H 1S 0.84573 57 19 H 1S 0.79215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110823 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206643 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123364 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810656 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853980 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846051 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611387 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.017901 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850876 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848971 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863683 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562311 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699424 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779384 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845732 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.792151 Mulliken charges: 1 1 C -0.110823 2 C -0.206643 3 C 0.092874 4 C -0.102438 5 C -0.123364 6 C -0.167100 7 H 0.189344 8 H 0.146020 9 H 0.153949 10 C -0.611387 11 C -0.017901 12 H 0.149124 13 H 0.151029 14 H 0.136317 15 O -0.562311 16 O -0.699424 17 S 1.220616 18 H 0.154268 19 H 0.207849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035198 2 C -0.052695 3 C 0.092874 4 C -0.102438 5 C 0.025761 6 C -0.016071 10 C -0.214194 11 C 0.272684 15 O -0.562311 16 O -0.699424 17 S 1.220616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0915 Y= -0.8222 Z= -0.6243 Tot= 4.2198 N-N= 3.410658003685D+02 E-N=-6.103352346534D+02 KE=-3.436848478431D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159718 -0.937896 2 O -1.112340 -1.079514 3 O -1.071564 -0.938737 4 O -1.004098 -0.989999 5 O -0.982646 -0.936436 6 O -0.916754 -0.876738 7 O -0.870867 -0.846068 8 O -0.806699 -0.727297 9 O -0.787755 -0.760651 10 O -0.716890 -0.689373 11 O -0.653537 -0.585908 12 O -0.621519 -0.559932 13 O -0.610696 -0.550825 14 O -0.586626 -0.584754 15 O -0.563165 -0.500315 16 O -0.544540 -0.497248 17 O -0.535542 -0.492442 18 O -0.527434 -0.491509 19 O -0.518542 -0.447014 20 O -0.494393 -0.437365 21 O -0.476495 -0.434500 22 O -0.467996 -0.420827 23 O -0.456345 -0.360240 24 O -0.448984 -0.416080 25 O -0.406941 -0.292254 26 O -0.399252 -0.282597 27 O -0.366342 -0.388624 28 O -0.359109 -0.383895 29 O -0.326013 -0.275206 30 V -0.005239 -0.252338 31 V -0.002253 -0.275454 32 V 0.010331 -0.147179 33 V 0.030761 -0.158129 34 V 0.044788 -0.116176 35 V 0.083302 -0.234807 36 V 0.112816 -0.148416 37 V 0.123353 -0.197942 38 V 0.133269 -0.196825 39 V 0.156966 -0.230157 40 V 0.164047 -0.217091 41 V 0.168699 -0.170885 42 V 0.173486 -0.205790 43 V 0.175682 -0.223050 44 V 0.183142 -0.228263 45 V 0.190249 -0.240758 46 V 0.195192 -0.245276 47 V 0.199031 -0.258067 48 V 0.204266 -0.250296 49 V 0.207759 -0.123897 50 V 0.209980 -0.213696 51 V 0.213683 -0.148734 52 V 0.214991 -0.226457 53 V 0.217765 -0.228647 54 V 0.221390 -0.192308 55 V 0.230020 -0.123165 56 V 0.234174 -0.106436 57 V 0.266237 -0.030338 Total kinetic energy from orbitals=-3.436848478431D+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 -0.000014062 0.000021855 0.000069483 2 6 -0.000051584 0.000020360 -0.000054883 3 6 -0.000000170 -0.000016394 -0.000091259 4 6 -0.000013434 -0.000008634 -0.000043540 5 6 0.000019036 -0.000011861 0.000082167 6 6 -0.000016326 0.000017335 0.000138411 7 1 -0.000004031 0.000042579 -0.000018649 8 1 0.000001330 0.000004190 0.000009765 9 1 -0.000007613 0.000006590 -0.000009415 10 6 0.000020001 -0.000082160 -0.000150382 11 6 0.000016051 -0.000020835 -0.000103529 12 1 0.000005600 -0.000006086 0.000011475 13 1 0.000014981 -0.000004074 0.000022506 14 1 0.000003263 0.000001356 -0.000011946 15 8 0.000002434 -0.000078246 -0.000155577 16 8 -0.000238633 0.000134497 0.000198576 17 16 0.000272932 0.000003692 0.000175800 18 1 0.000001511 -0.000003823 -0.000010754 19 1 -0.000011288 -0.000020340 -0.000058251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272932 RMS 0.000078176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335795 RMS 0.000103805 Search for a local minimum. Step number 1 out of a maximum of 111 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 --- 0.00801 0.01292 0.01455 0.01662 0.02075 Eigenvalues --- 0.02090 0.02099 0.02106 0.02115 0.02116 Eigenvalues --- 0.02125 0.04311 0.06438 0.06663 0.06842 Eigenvalues --- 0.07360 0.10003 0.11103 0.11499 0.11780 Eigenvalues --- 0.14864 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19110 0.22000 0.22280 0.22785 0.23267 Eigenvalues --- 0.23748 0.24631 0.31239 0.32392 0.32738 Eigenvalues --- 0.32947 0.33007 0.33075 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36458 0.39023 0.40292 Eigenvalues --- 0.41556 0.44306 0.45354 0.45855 0.46126 Eigenvalues --- 0.90009 RFO step: Lambda=-4.52996980D-05 EMin= 8.01100655D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01113771 RMS(Int)= 0.00007697 Iteration 2 RMS(Cart)= 0.00009388 RMS(Int)= 0.00001168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63810 0.00001 0.00000 -0.00002 -0.00002 2.63809 R2 2.64449 -0.00001 0.00000 -0.00017 -0.00017 2.64432 R3 2.05851 -0.00001 0.00000 -0.00001 -0.00001 2.05849 R4 2.65404 0.00003 0.00000 0.00018 0.00018 2.65422 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05658 R6 2.66299 -0.00002 0.00000 0.00030 0.00030 2.66329 R7 2.80185 0.00003 0.00000 0.00053 0.00053 2.80238 R8 2.64587 -0.00006 0.00000 -0.00009 -0.00009 2.64578 R9 2.83926 0.00001 0.00000 -0.00020 -0.00020 2.83906 R10 2.63925 -0.00005 0.00000 -0.00020 -0.00020 2.63906 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05703 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08920 -0.00004 0.00000 -0.00011 -0.00011 2.08909 R14 3.48235 -0.00007 0.00000 -0.00008 -0.00008 3.48227 R15 2.10132 -0.00006 0.00000 -0.00019 -0.00019 2.10113 R16 2.09144 -0.00001 0.00000 -0.00003 -0.00003 2.09141 R17 2.70732 0.00000 0.00000 -0.00023 -0.00023 2.70709 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 3.17799 -0.00008 0.00000 -0.00049 -0.00049 3.17750 R20 2.76629 -0.00006 0.00000 -0.00007 -0.00007 2.76622 A1 2.09871 0.00001 0.00000 -0.00001 -0.00001 2.09870 A2 2.09183 0.00000 0.00000 0.00002 0.00002 2.09185 A3 2.09264 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09752 -0.00002 0.00000 0.00037 0.00036 2.09788 A5 2.09100 0.00000 0.00000 -0.00025 -0.00025 2.09074 A6 2.09465 0.00002 0.00000 -0.00014 -0.00015 2.09451 A7 2.08435 -0.00003 0.00000 -0.00058 -0.00058 2.08377 A8 2.10628 0.00021 0.00000 -0.00081 -0.00080 2.10549 A9 2.09241 -0.00019 0.00000 0.00128 0.00125 2.09365 A10 2.09509 0.00004 0.00000 0.00009 0.00009 2.09518 A11 2.07274 0.00004 0.00000 0.00138 0.00135 2.07409 A12 2.11450 -0.00007 0.00000 -0.00138 -0.00136 2.11313 A13 2.09692 0.00001 0.00000 0.00028 0.00027 2.09719 A14 2.09431 -0.00001 0.00000 -0.00018 -0.00017 2.09414 A15 2.09194 0.00000 0.00000 -0.00009 -0.00009 2.09185 A16 2.09370 0.00000 0.00000 -0.00020 -0.00020 2.09350 A17 2.09491 0.00001 0.00000 0.00012 0.00012 2.09503 A18 2.09456 0.00000 0.00000 0.00007 0.00007 2.09463 A19 1.96771 0.00006 0.00000 0.00021 0.00022 1.96792 A20 1.95916 0.00023 0.00000 0.00363 0.00359 1.96275 A21 1.92663 -0.00019 0.00000 -0.00184 -0.00183 1.92481 A22 1.87665 -0.00001 0.00000 0.00038 0.00040 1.87705 A23 1.82636 0.00003 0.00000 -0.00061 -0.00062 1.82575 A24 1.90142 -0.00015 0.00000 -0.00212 -0.00212 1.89931 A25 1.96486 -0.00007 0.00000 -0.00022 -0.00022 1.96464 A26 1.90007 0.00029 0.00000 0.00163 0.00161 1.90168 A27 1.97925 -0.00005 0.00000 -0.00044 -0.00042 1.97883 A28 1.91498 -0.00018 0.00000 -0.00117 -0.00117 1.91381 A29 1.90252 0.00002 0.00000 -0.00022 -0.00022 1.90230 A30 1.79408 -0.00001 0.00000 0.00044 0.00045 1.79453 A31 2.09313 -0.00025 0.00000 -0.00134 -0.00139 2.09174 A32 1.77226 0.00009 0.00000 0.00079 0.00072 1.77298 A33 1.80609 -0.00021 0.00000 -0.00155 -0.00154 1.80456 A34 1.91564 -0.00007 0.00000 -0.00218 -0.00217 1.91347 D1 0.00291 0.00004 0.00000 0.00181 0.00181 0.00473 D2 3.13820 -0.00005 0.00000 -0.00309 -0.00309 3.13511 D3 -3.13823 0.00006 0.00000 0.00299 0.00299 -3.13523 D4 -0.00294 -0.00003 0.00000 -0.00191 -0.00191 -0.00485 D5 0.00722 0.00004 0.00000 0.00198 0.00198 0.00921 D6 -3.13975 0.00001 0.00000 0.00071 0.00071 -3.13905 D7 -3.13482 0.00002 0.00000 0.00080 0.00080 -3.13402 D8 0.00139 -0.00001 0.00000 -0.00048 -0.00048 0.00091 D9 -0.01040 -0.00010 0.00000 -0.00443 -0.00443 -0.01483 D10 3.11297 -0.00020 0.00000 -0.01139 -0.01139 3.10158 D11 3.13752 0.00000 0.00000 0.00049 0.00048 3.13800 D12 -0.02230 -0.00010 0.00000 -0.00648 -0.00647 -0.02878 D13 0.00784 0.00007 0.00000 0.00330 0.00330 0.01114 D14 -3.08967 0.00002 0.00000 0.00122 0.00122 -3.08845 D15 -3.11567 0.00017 0.00000 0.01023 0.01023 -3.10544 D16 0.07000 0.00012 0.00000 0.00815 0.00815 0.07815 D17 0.26298 0.00004 0.00000 0.01032 0.01033 0.27331 D18 2.38562 0.00025 0.00000 0.01368 0.01370 2.39932 D19 -1.77257 0.00009 0.00000 0.01216 0.01216 -1.76041 D20 -2.89692 -0.00006 0.00000 0.00331 0.00332 -2.89361 D21 -0.77429 0.00015 0.00000 0.00667 0.00668 -0.76760 D22 1.35071 -0.00001 0.00000 0.00515 0.00515 1.35585 D23 0.00221 0.00002 0.00000 0.00046 0.00046 0.00266 D24 -3.13578 -0.00004 0.00000 -0.00179 -0.00179 -3.13756 D25 3.09865 0.00006 0.00000 0.00266 0.00265 3.10130 D26 -0.03933 0.00001 0.00000 0.00041 0.00041 -0.03892 D27 -1.25041 -0.00005 0.00000 -0.00936 -0.00936 -1.25977 D28 0.87696 -0.00013 0.00000 -0.00985 -0.00986 0.86710 D29 2.86240 0.00001 0.00000 -0.00854 -0.00854 2.85386 D30 1.93576 -0.00010 0.00000 -0.01150 -0.01150 1.92427 D31 -2.22005 -0.00017 0.00000 -0.01199 -0.01200 -2.23205 D32 -0.23460 -0.00003 0.00000 -0.01068 -0.01068 -0.24529 D33 -0.00976 -0.00007 0.00000 -0.00311 -0.00311 -0.01288 D34 3.13721 -0.00004 0.00000 -0.00183 -0.00183 3.13537 D35 3.12822 -0.00002 0.00000 -0.00087 -0.00087 3.12735 D36 -0.00799 0.00001 0.00000 0.00041 0.00041 -0.00758 D37 0.53147 -0.00022 0.00000 -0.01781 -0.01782 0.51365 D38 2.51790 -0.00033 0.00000 -0.02040 -0.02041 2.49749 D39 2.70536 0.00001 0.00000 -0.01486 -0.01485 2.69051 D40 -1.59139 -0.00010 0.00000 -0.01745 -0.01745 -1.60885 D41 -1.60785 -0.00003 0.00000 -0.01641 -0.01640 -1.62425 D42 0.37858 -0.00014 0.00000 -0.01900 -0.01900 0.35958 D43 -1.06232 0.00002 0.00000 -0.00620 -0.00618 -1.06851 D44 1.09505 0.00000 0.00000 -0.00616 -0.00616 1.08889 D45 3.11718 -0.00005 0.00000 -0.00669 -0.00668 3.11050 D46 0.35953 0.00012 0.00000 0.01744 0.01743 0.37696 D47 -1.54354 0.00034 0.00000 0.01956 0.01956 -1.52398 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.067278 0.001800 NO RMS Displacement 0.011134 0.001200 NO Predicted change in Energy=-2.283478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004301 -1.036344 -0.177471 2 6 0 -1.718188 -1.546800 0.007478 3 6 0 -0.637074 -0.676677 0.223905 4 6 0 -0.860506 0.714811 0.234435 5 6 0 -2.152759 1.218755 0.043750 6 6 0 -3.224348 0.345363 -0.154179 7 1 0 0.823176 -2.275492 0.194201 8 1 0 -3.839644 -1.716571 -0.338975 9 1 0 -1.556457 -2.622929 -0.006004 10 6 0 0.724285 -1.209985 0.471767 11 6 0 0.314831 1.636210 0.397890 12 1 0 -2.323767 2.294689 0.048322 13 1 0 -4.228947 0.739563 -0.296404 14 1 0 0.724187 1.624126 1.426056 15 8 0 1.336435 1.256852 -0.531926 16 8 0 3.148274 -0.255097 0.495393 17 16 0 2.023543 -0.275132 -0.441277 18 1 0 0.095970 2.683977 0.108926 19 1 0 0.957884 -1.180442 1.558422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396015 0.000000 3 C 2.427803 1.404551 0.000000 4 C 2.798584 2.429406 1.409352 0.000000 5 C 2.420648 2.799726 2.433603 1.400086 0.000000 6 C 1.399314 2.423826 2.807401 2.423894 1.396529 7 H 4.040198 2.650356 2.165507 3.431955 4.592232 8 H 1.089307 2.156254 3.413894 3.887889 3.407081 9 H 2.154740 1.088298 2.164722 3.417992 3.888006 10 C 3.788669 2.508920 1.482953 2.504542 3.789375 11 C 4.300026 3.796991 2.507158 1.502368 2.527585 12 H 3.407330 3.889143 3.421225 2.161431 1.089449 13 H 2.160498 3.409357 3.895897 3.410103 2.157750 14 H 4.852940 4.246449 2.931193 2.181299 3.217439 15 O 4.922030 4.181166 2.864359 2.389072 3.536571 16 O 6.238371 5.058558 3.818415 4.132692 5.520614 17 S 5.091979 3.977320 2.771748 3.123190 4.461889 18 H 4.851236 4.604447 3.441593 2.192763 2.684754 19 H 4.328163 3.114643 2.139768 2.941338 4.210283 6 7 8 9 10 6 C 0.000000 7 H 4.834532 0.000000 8 H 2.159701 4.726368 0.000000 9 H 3.408016 2.413181 2.478972 0.000000 10 C 4.289827 1.105499 4.662980 2.725153 0.000000 11 C 3.807474 3.949851 5.389228 4.669595 2.876445 12 H 2.156832 5.550773 4.305588 4.977417 4.663975 13 H 1.088504 5.903829 2.487160 4.304984 5.378227 14 H 4.441093 4.090757 5.924875 5.028878 2.990461 15 O 4.666289 3.642548 5.972460 4.868072 2.732657 16 O 6.433725 3.094963 7.187703 5.290796 2.605397 17 S 5.292240 2.417882 6.038641 4.303256 1.842735 18 H 4.069748 5.013226 5.920683 5.559404 3.960981 19 H 4.769921 1.754532 5.186889 3.293950 1.111872 11 12 13 14 15 11 C 0.000000 12 H 2.741895 0.000000 13 H 4.683155 2.483338 0.000000 14 H 1.106726 3.411425 5.318163 0.000000 15 O 1.432531 3.848489 5.594331 2.084090 0.000000 16 O 3.408072 6.053471 7.485966 3.205280 2.573740 17 S 2.697615 5.073735 6.335948 2.963519 1.681461 18 H 1.108700 2.451600 4.759195 1.803544 1.996530 19 H 3.113500 5.012601 5.833525 2.817400 3.233150 16 17 18 19 16 O 0.000000 17 S 1.463821 0.000000 18 H 4.254889 3.574155 0.000000 19 H 2.604632 2.440085 4.216357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984229 -0.945397 -0.184749 2 6 0 -1.711313 -1.496248 -0.026302 3 6 0 -0.603398 -0.662332 0.197017 4 6 0 -0.786741 0.734337 0.241409 5 6 0 -2.066045 1.278987 0.077154 6 6 0 -3.164329 0.441112 -0.127858 7 1 0 0.810029 -2.300874 0.114397 8 1 0 -3.840445 -1.597772 -0.351758 9 1 0 -1.580639 -2.575948 -0.065842 10 6 0 0.744765 -1.239592 0.416966 11 6 0 0.416239 1.618027 0.411829 12 1 0 -2.206095 2.358958 0.107890 13 1 0 -4.158725 0.866817 -0.249483 14 1 0 0.836362 1.570894 1.434627 15 8 0 1.416267 1.231103 -0.538108 16 8 0 3.195231 -0.354704 0.433815 17 16 0 2.060155 -0.321441 -0.489909 18 1 0 0.224322 2.677899 0.149046 19 1 0 0.991051 -1.241467 1.501217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4212233 0.6899481 0.5680686 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667129210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 0.000234 0.000300 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.788992934032E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 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 -0.000009500 -0.000027622 0.000020123 2 6 -0.000008249 -0.000002447 0.000264123 3 6 0.000010422 0.000092641 0.000127511 4 6 0.000142086 -0.000209952 -0.000153164 5 6 -0.000006005 0.000055222 0.000176664 6 6 -0.000043975 0.000009589 -0.000080275 7 1 -0.000043929 0.000064731 -0.000128476 8 1 0.000008808 -0.000003442 -0.000025239 9 1 0.000018874 -0.000000793 -0.000125468 10 6 -0.000053744 0.000032532 -0.000396065 11 6 0.000087211 0.000020920 0.000047297 12 1 0.000000577 0.000012546 -0.000031102 13 1 -0.000002983 -0.000002008 0.000042772 14 1 -0.000032754 0.000025773 0.000103284 15 8 -0.000108752 -0.000154258 -0.000319967 16 8 0.000067441 0.000055027 0.000258880 17 16 -0.000028657 0.000048485 0.000133872 18 1 0.000017956 0.000000691 -0.000049931 19 1 -0.000014828 -0.000017637 0.000135162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396065 RMS 0.000111431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218223 RMS 0.000072136 Search for a local minimum. Step number 2 out of a maximum of 111 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= -3.68D-05 DEPred=-2.28D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 5.0454D-01 1.9768D-01 Trust test= 1.61D+00 RLast= 6.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00238 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02097 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02459 0.04186 0.06438 0.06726 0.07009 Eigenvalues --- 0.07514 0.10057 0.11094 0.11509 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19202 0.22000 0.22203 0.22792 0.23178 Eigenvalues --- 0.23664 0.24661 0.31266 0.32506 0.32738 Eigenvalues --- 0.32954 0.33072 0.33515 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36473 0.39020 0.40414 Eigenvalues --- 0.41670 0.44338 0.45371 0.45859 0.46139 Eigenvalues --- 0.90480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.76469040D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66290 -1.66290 Iteration 1 RMS(Cart)= 0.02776912 RMS(Int)= 0.00049869 Iteration 2 RMS(Cart)= 0.00058780 RMS(Int)= 0.00011901 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 0.00001 -0.00003 -0.00004 -0.00005 2.63804 R2 2.64432 0.00003 -0.00028 0.00006 -0.00018 2.64414 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65422 -0.00002 0.00030 -0.00011 0.00017 2.65438 R5 2.05658 0.00001 -0.00004 0.00006 0.00002 2.05661 R6 2.66329 -0.00016 0.00050 -0.00044 0.00003 2.66332 R7 2.80238 -0.00017 0.00087 -0.00064 0.00022 2.80260 R8 2.64578 0.00004 -0.00015 0.00043 0.00026 2.64604 R9 2.83906 0.00003 -0.00033 -0.00014 -0.00044 2.83863 R10 2.63906 0.00005 -0.00033 0.00030 -0.00001 2.63904 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.08909 -0.00003 -0.00019 -0.00018 -0.00036 2.08873 R14 3.48227 -0.00013 -0.00013 -0.00089 -0.00109 3.48117 R15 2.10113 0.00013 -0.00031 0.00121 0.00091 2.10204 R16 2.09141 0.00008 -0.00005 0.00070 0.00065 2.09206 R17 2.70709 0.00006 -0.00037 -0.00003 -0.00035 2.70674 R18 2.09514 0.00001 -0.00001 0.00009 0.00008 2.09522 R19 3.17750 -0.00009 -0.00081 -0.00095 -0.00178 3.17572 R20 2.76622 0.00022 -0.00011 0.00070 0.00059 2.76681 A1 2.09870 -0.00001 -0.00002 -0.00021 -0.00023 2.09847 A2 2.09185 0.00000 0.00003 -0.00001 0.00001 2.09186 A3 2.09264 0.00001 -0.00001 0.00023 0.00022 2.09285 A4 2.09788 -0.00001 0.00060 0.00051 0.00105 2.09893 A5 2.09074 0.00000 -0.00042 -0.00020 -0.00061 2.09014 A6 2.09451 0.00001 -0.00024 -0.00020 -0.00043 2.09408 A7 2.08377 0.00006 -0.00096 -0.00010 -0.00104 2.08274 A8 2.10549 0.00004 -0.00133 -0.00252 -0.00365 2.10184 A9 2.09365 -0.00009 0.00207 0.00268 0.00446 2.09811 A10 2.09518 0.00000 0.00016 -0.00020 -0.00002 2.09517 A11 2.07409 0.00006 0.00224 0.00194 0.00394 2.07803 A12 2.11313 -0.00006 -0.00227 -0.00180 -0.00386 2.10928 A13 2.09719 -0.00001 0.00045 0.00031 0.00070 2.09790 A14 2.09414 0.00001 -0.00029 -0.00008 -0.00034 2.09380 A15 2.09185 0.00000 -0.00015 -0.00024 -0.00036 2.09149 A16 2.09350 -0.00002 -0.00033 -0.00028 -0.00060 2.09290 A17 2.09503 0.00001 0.00020 0.00014 0.00033 2.09536 A18 2.09463 0.00001 0.00012 0.00015 0.00026 2.09490 A19 1.96792 -0.00001 0.00036 -0.00235 -0.00189 1.96603 A20 1.96275 0.00018 0.00598 0.00502 0.01057 1.97332 A21 1.92481 -0.00016 -0.00304 -0.00176 -0.00468 1.92013 A22 1.87705 -0.00004 0.00066 -0.00133 -0.00048 1.87657 A23 1.82575 0.00007 -0.00102 0.00082 -0.00026 1.82549 A24 1.89931 -0.00006 -0.00352 -0.00069 -0.00413 1.89517 A25 1.96464 -0.00004 -0.00037 0.00046 0.00007 1.96472 A26 1.90168 0.00008 0.00267 -0.00056 0.00189 1.90357 A27 1.97883 -0.00002 -0.00071 -0.00086 -0.00145 1.97737 A28 1.91381 0.00000 -0.00194 0.00218 0.00030 1.91411 A29 1.90230 0.00001 -0.00037 0.00002 -0.00036 1.90194 A30 1.79453 -0.00002 0.00075 -0.00126 -0.00043 1.79410 A31 2.09174 -0.00016 -0.00231 -0.00165 -0.00440 2.08734 A32 1.77298 0.00004 0.00120 0.00120 0.00171 1.77469 A33 1.80456 -0.00007 -0.00256 0.00005 -0.00239 1.80217 A34 1.91347 0.00002 -0.00361 0.00003 -0.00345 1.91002 D1 0.00473 -0.00001 0.00302 -0.00302 0.00002 0.00474 D2 3.13511 0.00005 -0.00514 0.00750 0.00237 3.13748 D3 -3.13523 -0.00002 0.00498 -0.00511 -0.00012 -3.13536 D4 -0.00485 0.00003 -0.00317 0.00540 0.00223 -0.00262 D5 0.00921 0.00001 0.00330 0.00072 0.00402 0.01322 D6 -3.13905 0.00002 0.00117 0.00198 0.00314 -3.13590 D7 -3.13402 0.00003 0.00133 0.00281 0.00416 -3.12986 D8 0.00091 0.00003 -0.00079 0.00408 0.00329 0.00420 D9 -0.01483 -0.00001 -0.00737 0.00136 -0.00604 -0.02086 D10 3.10158 -0.00002 -0.01894 0.00429 -0.01461 3.08697 D11 3.13800 -0.00007 0.00080 -0.00918 -0.00840 3.12960 D12 -0.02878 -0.00007 -0.01076 -0.00624 -0.01697 -0.04575 D13 0.01114 0.00003 0.00549 0.00256 0.00807 0.01921 D14 -3.08845 0.00002 0.00203 0.00422 0.00629 -3.08217 D15 -3.10544 0.00003 0.01701 -0.00027 0.01675 -3.08869 D16 0.07815 0.00002 0.01355 0.00139 0.01497 0.09312 D17 0.27331 0.00003 0.01718 0.01158 0.02883 0.30214 D18 2.39932 0.00012 0.02278 0.01185 0.03475 2.43406 D19 -1.76041 0.00006 0.02022 0.01316 0.03336 -1.72706 D20 -2.89361 0.00003 0.00551 0.01449 0.02010 -2.87351 D21 -0.76760 0.00012 0.01111 0.01475 0.02601 -0.74159 D22 1.35585 0.00005 0.00856 0.01607 0.02462 1.38048 D23 0.00266 -0.00003 0.00076 -0.00487 -0.00412 -0.00145 D24 -3.13756 0.00000 -0.00297 0.00120 -0.00177 -3.13933 D25 3.10130 -0.00001 0.00441 -0.00648 -0.00211 3.09919 D26 -0.03892 0.00001 0.00068 -0.00041 0.00024 -0.03869 D27 -1.25977 -0.00007 -0.01556 -0.00910 -0.02464 -1.28441 D28 0.86710 -0.00005 -0.01639 -0.00642 -0.02288 0.84422 D29 2.85386 -0.00003 -0.01421 -0.00881 -0.02305 2.83081 D30 1.92427 -0.00008 -0.01912 -0.00747 -0.02653 1.89773 D31 -2.23205 -0.00006 -0.01995 -0.00479 -0.02478 -2.25683 D32 -0.24529 -0.00005 -0.01776 -0.00718 -0.02495 -0.27023 D33 -0.01288 0.00001 -0.00517 0.00323 -0.00196 -0.01483 D34 3.13537 0.00000 -0.00305 0.00197 -0.00108 3.13429 D35 3.12735 -0.00002 -0.00145 -0.00283 -0.00430 3.12305 D36 -0.00758 -0.00002 0.00067 -0.00409 -0.00343 -0.01101 D37 0.51365 -0.00018 -0.02963 -0.02435 -0.05400 0.45966 D38 2.49749 -0.00017 -0.03394 -0.02388 -0.05791 2.43958 D39 2.69051 -0.00009 -0.02470 -0.02493 -0.04961 2.64090 D40 -1.60885 -0.00008 -0.02902 -0.02446 -0.05352 -1.66236 D41 -1.62425 -0.00006 -0.02727 -0.02497 -0.05215 -1.67640 D42 0.35958 -0.00005 -0.03159 -0.02450 -0.05606 0.30352 D43 -1.06851 -0.00002 -0.01028 -0.00911 -0.01922 -1.08773 D44 1.08889 -0.00002 -0.01024 -0.00749 -0.01769 1.07120 D45 3.11050 -0.00002 -0.01111 -0.00718 -0.01820 3.09230 D46 0.37696 0.00016 0.02899 0.02253 0.05146 0.42842 D47 -1.52398 0.00022 0.03253 0.02193 0.05453 -1.46944 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.165471 0.001800 NO RMS Displacement 0.027741 0.001200 NO Predicted change in Energy=-4.219113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005863 -1.034997 -0.169036 2 6 0 -1.717749 -1.546250 -0.001207 3 6 0 -0.633634 -0.678345 0.209625 4 6 0 -0.856086 0.713278 0.224539 5 6 0 -2.150880 1.218125 0.053479 6 6 0 -3.225677 0.346407 -0.134115 7 1 0 0.822297 -2.278621 0.155819 8 1 0 -3.842686 -1.714378 -0.326316 9 1 0 -1.556212 -2.622220 -0.025923 10 6 0 0.724731 -1.219684 0.457205 11 6 0 0.318027 1.638351 0.373236 12 1 0 -2.321076 2.294195 0.063120 13 1 0 -4.232010 0.741635 -0.260006 14 1 0 0.725387 1.645828 1.402609 15 8 0 1.342405 1.246035 -0.547826 16 8 0 3.124662 -0.220325 0.582956 17 16 0 2.047514 -0.272922 -0.407333 18 1 0 0.097011 2.680331 0.065441 19 1 0 0.942434 -1.217565 1.548043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395989 0.000000 3 C 2.428591 1.404639 0.000000 4 C 2.798733 2.428763 1.409369 0.000000 5 C 2.420138 2.798636 2.433724 1.400223 0.000000 6 C 1.399219 2.423564 2.808373 2.424498 1.396522 7 H 4.038185 2.648180 2.164143 3.431202 4.591022 8 H 1.089297 2.156228 3.414470 3.888024 3.406762 9 H 2.154355 1.088309 2.164551 3.417375 3.886925 10 C 3.787297 2.506490 1.483071 2.507878 3.791443 11 C 4.299894 3.798193 2.509882 1.502136 2.524745 12 H 3.406809 3.888079 3.421245 2.161378 1.089489 13 H 2.160586 3.409238 3.896820 3.410638 2.157874 14 H 4.855833 4.257813 2.944814 2.181411 3.205618 15 O 4.924837 4.178539 2.860368 2.390343 3.544768 16 O 6.229969 5.054529 3.804464 4.104440 5.493707 17 S 5.116069 3.995435 2.780928 3.130934 4.479071 18 H 4.846284 4.600193 3.440252 2.191576 2.681641 19 H 4.309378 3.095930 2.136847 2.952032 4.211283 6 7 8 9 10 6 C 0.000000 7 H 4.833314 0.000000 8 H 2.159740 4.723652 0.000000 9 H 3.407574 2.410061 2.478381 0.000000 10 C 4.290457 1.105306 4.660464 2.720886 0.000000 11 C 3.805833 3.955278 5.389035 4.671677 2.888048 12 H 2.156638 5.549778 4.305301 4.976353 4.666861 13 H 1.088467 5.902616 2.487563 4.304673 5.378703 14 H 4.434064 4.118881 5.928529 5.046051 3.017441 15 O 4.674169 3.631643 5.974804 4.861868 2.733382 16 O 6.415776 3.117678 7.183516 5.296264 2.602729 17 S 5.316461 2.416842 6.064554 4.318740 1.842156 18 H 4.065376 5.012525 5.915078 5.555046 3.969587 19 H 4.759077 1.754583 5.163082 3.270116 1.112352 11 12 13 14 15 11 C 0.000000 12 H 2.737000 0.000000 13 H 4.680592 2.483249 0.000000 14 H 1.107071 3.390508 5.306377 0.000000 15 O 1.432346 3.859143 5.604584 2.084404 0.000000 16 O 3.372811 6.020723 7.467032 3.148155 2.570082 17 S 2.693209 5.088811 6.362661 2.950511 1.680521 18 H 1.108742 2.448724 4.754459 1.803627 1.996072 19 H 3.150605 5.018761 5.820858 2.875289 3.259137 16 17 18 19 16 O 0.000000 17 S 1.464133 0.000000 18 H 4.224724 3.570669 0.000000 19 H 2.586117 2.436606 4.255167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992732 -0.936701 -0.172722 2 6 0 -1.718786 -1.492085 -0.040832 3 6 0 -0.604484 -0.664284 0.173852 4 6 0 -0.782639 0.732683 0.229218 5 6 0 -2.063516 1.281961 0.094046 6 6 0 -3.168242 0.449436 -0.097674 7 1 0 0.799141 -2.307046 0.052665 8 1 0 -3.853064 -1.585265 -0.333226 9 1 0 -1.591710 -2.571508 -0.096635 10 6 0 0.740041 -1.254052 0.383441 11 6 0 0.422379 1.616471 0.381734 12 1 0 -2.199493 2.362158 0.134935 13 1 0 -4.163552 0.879005 -0.195601 14 1 0 0.846770 1.583662 1.403703 15 8 0 1.418468 1.217336 -0.567009 16 8 0 3.172061 -0.333548 0.493647 17 16 0 2.077532 -0.326038 -0.478791 18 1 0 0.229280 2.672702 0.105333 19 1 0 0.975745 -1.287968 1.470005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255009 0.6888983 0.5675462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0974122490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000479 0.000536 0.000769 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789493174186E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 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 0.000013590 -0.000058800 -0.000024671 2 6 -0.000092926 -0.000121620 0.000032931 3 6 -0.000027042 0.000460100 0.000315077 4 6 0.000140814 -0.000383708 -0.000149073 5 6 -0.000102605 0.000025950 -0.000155545 6 6 0.000035647 0.000053440 -0.000079967 7 1 0.000001042 -0.000040260 -0.000274472 8 1 0.000007882 0.000001779 0.000012604 9 1 -0.000017265 -0.000028547 0.000040366 10 6 0.000124925 0.000091763 -0.000300063 11 6 0.000097394 0.000213770 0.000337120 12 1 -0.000022670 -0.000003604 0.000044346 13 1 0.000004929 -0.000000740 0.000031704 14 1 -0.000043412 -0.000010528 0.000025432 15 8 -0.000135230 -0.000299040 -0.000351921 16 8 0.000417889 -0.000071457 0.000294867 17 16 -0.000390920 0.000118377 -0.000035234 18 1 0.000007800 0.000072451 -0.000019173 19 1 -0.000019843 -0.000019325 0.000255672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460100 RMS 0.000171821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504308 RMS 0.000090943 Search for a local minimum. Step number 3 out of a maximum of 111 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= -5.00D-05 DEPred=-4.22D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5440D-01 Trust test= 1.19D+00 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00169 0.01366 0.01520 0.01666 0.02066 Eigenvalues --- 0.02099 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02463 0.04141 0.06423 0.06695 0.07136 Eigenvalues --- 0.07727 0.10147 0.11170 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19469 0.22000 0.22281 0.22854 0.23118 Eigenvalues --- 0.23763 0.24753 0.31313 0.32580 0.32750 Eigenvalues --- 0.32956 0.33106 0.33560 0.34878 0.34892 Eigenvalues --- 0.34984 0.35012 0.36561 0.38993 0.40425 Eigenvalues --- 0.41667 0.44433 0.45409 0.45868 0.46140 Eigenvalues --- 0.90839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.12580523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35672 -0.58302 0.22630 Iteration 1 RMS(Cart)= 0.01070061 RMS(Int)= 0.00008161 Iteration 2 RMS(Cart)= 0.00009037 RMS(Int)= 0.00003598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63804 -0.00004 -0.00001 -0.00013 -0.00014 2.63790 R2 2.64414 0.00003 -0.00003 -0.00003 -0.00004 2.64410 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65438 0.00015 0.00002 0.00057 0.00059 2.65497 R5 2.05661 0.00002 0.00001 0.00007 0.00009 2.05669 R6 2.66332 -0.00024 -0.00006 -0.00032 -0.00038 2.66294 R7 2.80260 0.00000 -0.00004 0.00067 0.00063 2.80323 R8 2.64604 0.00013 0.00011 0.00027 0.00037 2.64641 R9 2.83863 0.00012 -0.00011 0.00028 0.00019 2.83882 R10 2.63904 -0.00002 0.00004 -0.00023 -0.00018 2.63886 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00007 2.05684 R13 2.08873 0.00011 -0.00010 0.00045 0.00035 2.08907 R14 3.48117 -0.00017 -0.00037 -0.00059 -0.00098 3.48019 R15 2.10204 0.00025 0.00037 0.00070 0.00107 2.10311 R16 2.09206 0.00001 0.00024 -0.00012 0.00012 2.09218 R17 2.70674 0.00017 -0.00007 0.00024 0.00019 2.70693 R18 2.09522 0.00007 0.00003 0.00027 0.00030 2.09552 R19 3.17572 -0.00006 -0.00052 -0.00045 -0.00097 3.17475 R20 2.76681 0.00050 0.00023 0.00058 0.00080 2.76761 A1 2.09847 -0.00003 -0.00008 -0.00011 -0.00018 2.09829 A2 2.09186 0.00001 0.00000 0.00005 0.00004 2.09191 A3 2.09285 0.00002 0.00008 0.00006 0.00014 2.09299 A4 2.09893 -0.00002 0.00029 0.00011 0.00039 2.09932 A5 2.09014 0.00000 -0.00016 -0.00021 -0.00036 2.08977 A6 2.09408 0.00002 -0.00012 0.00007 -0.00004 2.09404 A7 2.08274 0.00006 -0.00024 -0.00011 -0.00033 2.08241 A8 2.10184 -0.00015 -0.00112 -0.00126 -0.00231 2.09953 A9 2.09811 0.00009 0.00131 0.00142 0.00265 2.10076 A10 2.09517 -0.00003 -0.00003 -0.00010 -0.00012 2.09505 A11 2.07803 0.00003 0.00110 0.00057 0.00161 2.07964 A12 2.10928 0.00000 -0.00107 -0.00047 -0.00148 2.10779 A13 2.09790 0.00001 0.00019 0.00018 0.00035 2.09825 A14 2.09380 0.00001 -0.00008 0.00003 -0.00005 2.09374 A15 2.09149 -0.00002 -0.00011 -0.00019 -0.00029 2.09119 A16 2.09290 0.00001 -0.00017 0.00003 -0.00014 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09549 A18 2.09490 -0.00001 0.00008 -0.00005 0.00002 2.09492 A19 1.96603 -0.00003 -0.00072 -0.00107 -0.00175 1.96428 A20 1.97332 0.00000 0.00296 0.00151 0.00432 1.97764 A21 1.92013 -0.00004 -0.00126 -0.00022 -0.00144 1.91869 A22 1.87657 -0.00008 -0.00026 -0.00156 -0.00176 1.87481 A23 1.82549 0.00008 0.00005 0.00099 0.00102 1.82650 A24 1.89517 0.00006 -0.00100 0.00034 -0.00063 1.89454 A25 1.96472 0.00003 0.00008 0.00012 0.00019 1.96490 A26 1.90357 -0.00020 0.00031 -0.00125 -0.00099 1.90258 A27 1.97737 0.00004 -0.00042 0.00031 -0.00008 1.97729 A28 1.91411 0.00011 0.00037 0.00039 0.00077 1.91488 A29 1.90194 -0.00001 -0.00008 0.00018 0.00010 1.90204 A30 1.79410 0.00004 -0.00025 0.00026 0.00003 1.79413 A31 2.08734 0.00007 -0.00126 -0.00040 -0.00178 2.08556 A32 1.77469 -0.00003 0.00045 0.00049 0.00072 1.77541 A33 1.80217 0.00007 -0.00050 0.00048 0.00001 1.80217 A34 1.91002 0.00014 -0.00074 0.00124 0.00055 1.91056 D1 0.00474 0.00000 -0.00040 0.00141 0.00101 0.00575 D2 3.13748 0.00002 0.00155 -0.00187 -0.00033 3.13715 D3 -3.13536 0.00000 -0.00072 0.00230 0.00158 -3.13378 D4 -0.00262 0.00001 0.00123 -0.00099 0.00024 -0.00238 D5 0.01322 -0.00002 0.00099 -0.00065 0.00034 0.01356 D6 -3.13590 0.00002 0.00096 0.00088 0.00184 -3.13406 D7 -3.12986 -0.00002 0.00130 -0.00153 -0.00023 -3.13009 D8 0.00420 0.00002 0.00128 -0.00001 0.00127 0.00547 D9 -0.02086 0.00003 -0.00115 -0.00041 -0.00156 -0.02243 D10 3.08697 0.00011 -0.00264 0.00152 -0.00112 3.08585 D11 3.12960 0.00002 -0.00310 0.00289 -0.00022 3.12939 D12 -0.04575 0.00009 -0.00459 0.00481 0.00023 -0.04552 D13 0.01921 -0.00004 0.00213 -0.00136 0.00078 0.01999 D14 -3.08217 -0.00003 0.00197 -0.00140 0.00058 -3.08158 D15 -3.08869 -0.00012 0.00366 -0.00323 0.00043 -3.08826 D16 0.09312 -0.00011 0.00349 -0.00326 0.00023 0.09335 D17 0.30214 0.00008 0.00795 0.00752 0.01549 0.31763 D18 2.43406 -0.00004 0.00930 0.00577 0.01510 2.44916 D19 -1.72706 0.00002 0.00915 0.00709 0.01622 -1.71083 D20 -2.87351 0.00016 0.00642 0.00943 0.01588 -2.85763 D21 -0.74159 0.00004 0.00777 0.00768 0.01549 -0.72610 D22 1.38048 0.00010 0.00762 0.00900 0.01662 1.39709 D23 -0.00145 0.00002 -0.00157 0.00213 0.00055 -0.00090 D24 -3.13933 -0.00001 -0.00023 -0.00169 -0.00192 -3.14125 D25 3.09919 0.00001 -0.00135 0.00219 0.00083 3.10002 D26 -0.03869 -0.00002 -0.00001 -0.00163 -0.00165 -0.04033 D27 -1.28441 0.00000 -0.00667 0.00059 -0.00607 -1.29048 D28 0.84422 0.00001 -0.00593 0.00029 -0.00566 0.83855 D29 2.83081 -0.00004 -0.00629 0.00001 -0.00629 2.82452 D30 1.89773 0.00001 -0.00686 0.00055 -0.00630 1.89143 D31 -2.25683 0.00002 -0.00612 0.00024 -0.00589 -2.26272 D32 -0.27023 -0.00003 -0.00648 -0.00004 -0.00652 -0.27676 D33 -0.01483 0.00001 0.00001 -0.00113 -0.00112 -0.01595 D34 3.13429 -0.00003 0.00003 -0.00265 -0.00262 3.13167 D35 3.12305 0.00005 -0.00134 0.00269 0.00135 3.12440 D36 -0.01101 0.00001 -0.00131 0.00117 -0.00015 -0.01116 D37 0.45966 -0.00008 -0.01523 -0.00903 -0.02426 0.43540 D38 2.43958 0.00009 -0.01604 -0.00736 -0.02342 2.41616 D39 2.64090 -0.00017 -0.01433 -0.01053 -0.02486 2.61604 D40 -1.66236 0.00000 -0.01514 -0.00886 -0.02402 -1.68638 D41 -1.67640 -0.00008 -0.01489 -0.01000 -0.02486 -1.70126 D42 0.30352 0.00009 -0.01570 -0.00833 -0.02402 0.27950 D43 -1.08773 -0.00005 -0.00546 -0.00371 -0.00912 -1.09685 D44 1.07120 -0.00008 -0.00492 -0.00414 -0.00904 1.06216 D45 3.09230 -0.00002 -0.00498 -0.00363 -0.00858 3.08372 D46 0.42842 0.00012 0.01441 0.00772 0.02211 0.45054 D47 -1.46944 0.00000 0.01503 0.00655 0.02160 -1.44784 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.061567 0.001800 NO RMS Displacement 0.010696 0.001200 NO Predicted change in Energy=-7.657916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006357 -1.034577 -0.164839 2 6 0 -1.717762 -1.545899 -0.001581 3 6 0 -0.632405 -0.678364 0.206421 4 6 0 -0.854412 0.713128 0.221174 5 6 0 -2.149832 1.218131 0.053741 6 6 0 -3.225649 0.346873 -0.129376 7 1 0 0.821810 -2.278362 0.133271 8 1 0 -3.843902 -1.713879 -0.318412 9 1 0 -1.556848 -2.622006 -0.026406 10 6 0 0.725382 -1.223713 0.450331 11 6 0 0.318957 1.639940 0.365878 12 1 0 -2.320042 2.294186 0.065036 13 1 0 -4.232480 0.742393 -0.249956 14 1 0 0.725533 1.653503 1.395565 15 8 0 1.343503 1.242587 -0.552992 16 8 0 3.115545 -0.207152 0.615536 17 16 0 2.056047 -0.270455 -0.393617 18 1 0 0.097398 2.680128 0.051898 19 1 0 0.938108 -1.237585 1.542639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395916 0.000000 3 C 2.429068 1.404949 0.000000 4 C 2.798991 2.428621 1.409168 0.000000 5 C 2.419939 2.798144 2.433637 1.400420 0.000000 6 C 1.399197 2.423354 2.808699 2.424829 1.396426 7 H 4.036179 2.646529 2.163351 3.430228 4.589385 8 H 1.089274 2.156170 3.414887 3.888261 3.406620 9 H 2.154106 1.088355 2.164844 3.417285 3.886478 10 C 3.786831 2.505391 1.483403 2.509904 3.792987 11 C 4.300281 3.799056 2.510986 1.502236 2.523940 12 H 3.406542 3.887599 3.421134 2.161525 1.089491 13 H 2.160612 3.409073 3.897098 3.410889 2.157772 14 H 4.856710 4.261206 2.948840 2.181679 3.202774 15 O 4.925182 4.177445 2.858491 2.389662 3.545717 16 O 6.226660 5.053111 3.799545 4.094263 5.483725 17 S 5.124857 4.002760 2.784639 3.133078 4.483909 18 H 4.845545 4.599671 3.440343 2.191731 2.680948 19 H 4.302965 3.087608 2.136521 2.960521 4.216959 6 7 8 9 10 6 C 0.000000 7 H 4.831436 0.000000 8 H 2.159785 4.721391 0.000000 9 H 3.407308 2.408652 2.478020 0.000000 10 C 4.291090 1.105491 4.659355 2.718653 0.000000 11 C 3.805461 3.957280 5.389412 4.672978 2.893584 12 H 2.156374 5.548341 4.305086 4.975919 4.668905 13 H 1.088432 5.900651 2.487760 4.304436 5.379254 14 H 4.432219 4.130644 5.929309 5.050865 3.028505 15 O 4.675351 3.624942 5.975357 4.860495 2.733380 16 O 6.408789 3.127892 7.181670 5.298572 2.602607 17 S 5.324212 2.415087 6.074416 4.326390 1.841635 18 H 4.064429 5.011788 5.914244 5.554754 3.974052 19 H 4.758469 1.755865 5.153445 3.256276 1.112917 11 12 13 14 15 11 C 0.000000 12 H 2.735481 0.000000 13 H 4.679789 2.482882 0.000000 14 H 1.107133 3.384716 5.302806 0.000000 15 O 1.432447 3.861266 5.606568 2.085092 0.000000 16 O 3.360801 6.008772 7.459503 3.127721 2.570474 17 S 2.691454 5.092926 6.371191 2.945005 1.680005 18 H 1.108902 2.448089 4.753292 1.803872 1.996294 19 H 3.169901 5.027152 5.819682 2.902621 3.272196 16 17 18 19 16 O 0.000000 17 S 1.464558 0.000000 18 H 4.214651 3.569416 0.000000 19 H 2.581190 2.436025 4.275229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995837 -0.933482 -0.167383 2 6 0 -1.721853 -1.490587 -0.044181 3 6 0 -0.604906 -0.664872 0.166789 4 6 0 -0.780851 0.732044 0.225313 5 6 0 -2.061942 1.283177 0.097894 6 6 0 -3.169008 0.452715 -0.088501 7 1 0 0.794428 -2.308129 0.019633 8 1 0 -3.857950 -1.580704 -0.323529 9 1 0 -1.596805 -2.570153 -0.102634 10 6 0 0.738625 -1.260536 0.368264 11 6 0 0.424795 1.615975 0.372959 12 1 0 -2.196534 2.363381 0.143007 13 1 0 -4.164422 0.883808 -0.177900 14 1 0 0.850929 1.586624 1.394375 15 8 0 1.418261 1.212555 -0.576872 16 8 0 3.163523 -0.326758 0.514876 17 16 0 2.083689 -0.326648 -0.474513 18 1 0 0.231584 2.671413 0.092992 19 1 0 0.971329 -1.312858 1.455321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259956 0.6886184 0.5674015 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0990522836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000176 0.000297 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789607775607E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 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 0.000072702 -0.000110427 -0.000026557 2 6 -0.000081640 -0.000073446 0.000146062 3 6 0.000042287 0.000343045 0.000123048 4 6 0.000109442 -0.000280061 -0.000132359 5 6 -0.000122773 0.000001109 0.000024321 6 6 0.000035065 0.000104249 -0.000018157 7 1 -0.000000372 -0.000033342 -0.000190217 8 1 0.000003190 0.000003169 -0.000013415 9 1 0.000003920 -0.000001433 0.000019566 10 6 0.000041094 0.000077653 -0.000026097 11 6 0.000003621 0.000158999 0.000238846 12 1 0.000008592 0.000003970 -0.000030013 13 1 -0.000002838 0.000001729 -0.000041373 14 1 -0.000030621 -0.000021006 -0.000027781 15 8 -0.000017184 -0.000228100 -0.000190949 16 8 0.000218881 -0.000057519 0.000165033 17 16 -0.000236574 0.000138337 -0.000088832 18 1 0.000008795 -0.000008411 0.000020832 19 1 -0.000055588 -0.000018513 0.000048040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343045 RMS 0.000111785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269574 RMS 0.000060566 Search for a local minimum. Step number 4 out of a maximum of 111 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= -1.15D-05 DEPred=-7.66D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 8.4853D-01 2.4250D-01 Trust test= 1.50D+00 RLast= 8.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.01327 0.01441 0.01678 0.02051 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02200 Eigenvalues --- 0.02598 0.04143 0.06429 0.06596 0.06998 Eigenvalues --- 0.07505 0.10178 0.11188 0.11511 0.11838 Eigenvalues --- 0.14835 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19264 0.21999 0.22251 0.22805 0.23074 Eigenvalues --- 0.23846 0.24689 0.31296 0.32565 0.32769 Eigenvalues --- 0.33028 0.33096 0.33476 0.34878 0.34892 Eigenvalues --- 0.34986 0.35012 0.36566 0.38756 0.40395 Eigenvalues --- 0.41701 0.44171 0.45327 0.45857 0.46183 Eigenvalues --- 0.89786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.12904887D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77157 -0.65912 -0.57855 0.46610 Iteration 1 RMS(Cart)= 0.00805424 RMS(Int)= 0.00004388 Iteration 2 RMS(Cart)= 0.00005384 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63790 -0.00007 -0.00011 -0.00021 -0.00031 2.63758 R2 2.64410 0.00008 0.00003 0.00021 0.00024 2.64433 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65497 0.00005 0.00039 0.00011 0.00050 2.65547 R5 2.05669 0.00000 0.00008 -0.00005 0.00003 2.05673 R6 2.66294 -0.00022 -0.00043 -0.00038 -0.00081 2.66213 R7 2.80323 -0.00008 0.00026 0.00004 0.00029 2.80352 R8 2.64641 0.00009 0.00036 0.00007 0.00043 2.64684 R9 2.83882 0.00003 0.00019 -0.00012 0.00008 2.83889 R10 2.63886 -0.00004 -0.00005 -0.00024 -0.00029 2.63857 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00003 -0.00001 2.05683 R13 2.08907 0.00009 0.00028 0.00028 0.00056 2.08964 R14 3.48019 -0.00008 -0.00085 0.00006 -0.00079 3.47940 R15 2.10311 0.00004 0.00101 -0.00049 0.00052 2.10363 R16 2.09218 -0.00004 0.00018 -0.00036 -0.00019 2.09199 R17 2.70693 0.00013 0.00021 0.00017 0.00039 2.70732 R18 2.09552 -0.00002 0.00024 -0.00020 0.00004 2.09556 R19 3.17475 -0.00010 -0.00072 -0.00040 -0.00113 3.17362 R20 2.76761 0.00027 0.00072 0.00008 0.00080 2.76841 A1 2.09829 -0.00002 -0.00016 0.00000 -0.00016 2.09813 A2 2.09191 0.00001 0.00003 0.00005 0.00008 2.09199 A3 2.09299 0.00001 0.00013 -0.00006 0.00008 2.09307 A4 2.09932 -0.00001 0.00025 0.00002 0.00027 2.09959 A5 2.08977 0.00001 -0.00023 0.00009 -0.00014 2.08963 A6 2.09404 0.00000 -0.00001 -0.00011 -0.00012 2.09392 A7 2.08241 0.00006 -0.00010 -0.00002 -0.00012 2.08229 A8 2.09953 -0.00015 -0.00182 -0.00061 -0.00242 2.09711 A9 2.10076 0.00010 0.00197 0.00060 0.00258 2.10334 A10 2.09505 -0.00001 -0.00014 0.00012 -0.00002 2.09503 A11 2.07964 -0.00001 0.00106 -0.00008 0.00100 2.08065 A12 2.10779 0.00002 -0.00094 -0.00002 -0.00097 2.10682 A13 2.09825 -0.00001 0.00022 -0.00002 0.00021 2.09846 A14 2.09374 0.00000 0.00000 -0.00013 -0.00013 2.09362 A15 2.09119 0.00001 -0.00022 0.00014 -0.00009 2.09111 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00012 2.09264 A17 2.09549 0.00000 0.00008 -0.00002 0.00006 2.09554 A18 2.09492 0.00001 0.00001 0.00005 0.00007 2.09499 A19 1.96428 -0.00003 -0.00167 -0.00037 -0.00203 1.96225 A20 1.97764 -0.00001 0.00285 0.00051 0.00336 1.98100 A21 1.91869 -0.00002 -0.00078 -0.00022 -0.00101 1.91768 A22 1.87481 -0.00005 -0.00160 -0.00062 -0.00221 1.87261 A23 1.82650 0.00006 0.00104 0.00039 0.00143 1.82793 A24 1.89454 0.00006 0.00003 0.00032 0.00035 1.89489 A25 1.96490 0.00001 0.00025 -0.00019 0.00007 1.96497 A26 1.90258 -0.00012 -0.00130 -0.00015 -0.00142 1.90116 A27 1.97729 0.00002 -0.00003 0.00026 0.00022 1.97750 A28 1.91488 0.00006 0.00117 -0.00055 0.00061 1.91549 A29 1.90204 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.79413 0.00003 -0.00023 0.00060 0.00036 1.79449 A31 2.08556 0.00006 -0.00122 -0.00024 -0.00143 2.08413 A32 1.77541 -0.00004 0.00041 0.00012 0.00055 1.77597 A33 1.80217 0.00001 0.00045 -0.00059 -0.00014 1.80203 A34 1.91056 0.00010 0.00105 0.00007 0.00111 1.91168 D1 0.00575 -0.00003 -0.00006 -0.00115 -0.00122 0.00453 D2 3.13715 0.00002 0.00145 -0.00102 0.00043 3.13758 D3 -3.13378 -0.00005 -0.00019 -0.00164 -0.00183 -3.13561 D4 -0.00238 0.00001 0.00132 -0.00151 -0.00018 -0.00257 D5 0.01356 -0.00003 -0.00021 -0.00098 -0.00119 0.01237 D6 -3.13406 -0.00002 0.00144 -0.00240 -0.00096 -3.13502 D7 -3.13009 -0.00001 -0.00008 -0.00050 -0.00058 -3.13067 D8 0.00547 -0.00001 0.00157 -0.00192 -0.00035 0.00512 D9 -0.02243 0.00007 0.00018 0.00283 0.00302 -0.01941 D10 3.08585 0.00011 0.00280 0.00159 0.00438 3.09023 D11 3.12939 0.00001 -0.00134 0.00270 0.00137 3.13075 D12 -0.04552 0.00006 0.00128 0.00145 0.00273 -0.04279 D13 0.01999 -0.00005 -0.00003 -0.00241 -0.00244 0.01755 D14 -3.08158 -0.00004 0.00059 -0.00325 -0.00266 -3.08424 D15 -3.08826 -0.00009 -0.00255 -0.00113 -0.00370 -3.09197 D16 0.09335 -0.00008 -0.00194 -0.00197 -0.00392 0.08942 D17 0.31763 0.00006 0.01038 0.00488 0.01526 0.33289 D18 2.44916 -0.00003 0.00917 0.00416 0.01332 2.46248 D19 -1.71083 0.00002 0.01060 0.00477 0.01536 -1.69547 D20 -2.85763 0.00011 0.01297 0.00361 0.01658 -2.84105 D21 -0.72610 0.00001 0.01176 0.00289 0.01464 -0.71146 D22 1.39709 0.00007 0.01319 0.00349 0.01668 1.41377 D23 -0.00090 -0.00001 -0.00025 0.00030 0.00005 -0.00085 D24 -3.14125 0.00003 -0.00085 0.00212 0.00127 -3.13999 D25 3.10002 -0.00001 -0.00084 0.00115 0.00032 3.10034 D26 -0.04033 0.00003 -0.00144 0.00297 0.00154 -0.03880 D27 -1.29048 0.00002 -0.00309 0.00179 -0.00131 -1.29179 D28 0.83855 0.00002 -0.00235 0.00085 -0.00149 0.83706 D29 2.82452 0.00000 -0.00346 0.00165 -0.00181 2.82271 D30 1.89143 0.00002 -0.00249 0.00094 -0.00156 1.88987 D31 -2.26272 0.00003 -0.00174 0.00000 -0.00174 -2.26446 D32 -0.27676 0.00000 -0.00286 0.00080 -0.00206 -0.27881 D33 -0.01595 0.00004 0.00036 0.00140 0.00177 -0.01418 D34 3.13167 0.00004 -0.00129 0.00282 0.00154 3.13321 D35 3.12440 0.00000 0.00096 -0.00041 0.00056 3.12496 D36 -0.01116 0.00000 -0.00069 0.00101 0.00032 -0.01084 D37 0.43540 -0.00003 -0.01648 -0.00262 -0.01910 0.41630 D38 2.41616 0.00007 -0.01506 -0.00270 -0.01775 2.39841 D39 2.61604 -0.00010 -0.01784 -0.00321 -0.02105 2.59499 D40 -1.68638 -0.00001 -0.01642 -0.00329 -0.01971 -1.70609 D41 -1.70126 -0.00003 -0.01740 -0.00292 -0.02032 -1.72159 D42 0.27950 0.00006 -0.01598 -0.00299 -0.01898 0.26052 D43 -1.09685 -0.00002 -0.00632 -0.00103 -0.00736 -1.10422 D44 1.06216 -0.00004 -0.00609 -0.00172 -0.00782 1.05434 D45 3.08372 -0.00001 -0.00555 -0.00158 -0.00714 3.07658 D46 0.45054 0.00003 0.01472 0.00177 0.01649 0.46703 D47 -1.44784 0.00001 0.01368 0.00235 0.01602 -1.43182 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.041463 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-4.388919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006552 -1.034428 -0.160242 2 6 0 -1.718046 -1.545585 0.002816 3 6 0 -0.631597 -0.677850 0.206008 4 6 0 -0.853363 0.713256 0.219747 5 6 0 -2.149123 1.218313 0.053191 6 6 0 -3.225285 0.347315 -0.127955 7 1 0 0.820896 -2.276858 0.111330 8 1 0 -3.844388 -1.713807 -0.311737 9 1 0 -1.557501 -2.621812 -0.019918 10 6 0 0.726065 -1.226556 0.443952 11 6 0 0.319335 1.641265 0.362622 12 1 0 -2.318920 2.294452 0.062535 13 1 0 -4.231950 0.743024 -0.249255 14 1 0 0.725909 1.657225 1.392169 15 8 0 1.343253 1.241136 -0.556065 16 8 0 3.108767 -0.197952 0.637082 17 16 0 2.061370 -0.267308 -0.384835 18 1 0 0.097358 2.680631 0.046150 19 1 0 0.936364 -1.255585 1.536715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395749 0.000000 3 C 2.429341 1.405213 0.000000 4 C 2.799109 2.428394 1.408739 0.000000 5 C 2.419830 2.797766 2.433449 1.400649 0.000000 6 C 1.399322 2.423209 2.808864 2.425041 1.396272 7 H 4.033205 2.644383 2.162296 3.428655 4.587005 8 H 1.089255 2.156055 3.415157 3.888360 3.406526 9 H 2.153886 1.088373 2.165024 3.417005 3.886119 10 C 3.786079 2.504009 1.483556 2.511519 3.794309 11 C 4.300493 3.799526 2.511393 1.502277 2.523474 12 H 3.406451 3.887222 3.420851 2.161655 1.089492 13 H 2.160754 3.408956 3.897267 3.411114 2.157670 14 H 4.856566 4.261597 2.949979 2.181685 3.201767 15 O 4.925004 4.177285 2.857148 2.388653 3.545194 16 O 6.223547 5.051389 3.795583 4.086923 5.476508 17 S 5.130570 4.008522 2.787420 3.134118 4.486334 18 H 4.845463 4.599833 3.440396 2.191933 2.680504 19 H 4.298274 3.079422 2.136132 2.968814 4.223890 6 7 8 9 10 6 C 0.000000 7 H 4.828574 0.000000 8 H 2.159928 4.718145 0.000000 9 H 3.407182 2.406863 2.477798 0.000000 10 C 4.291540 1.105788 4.658060 2.715988 0.000000 11 C 3.805168 3.958081 5.389607 4.673615 2.897661 12 H 2.156183 5.545962 4.305028 4.975561 4.670643 13 H 1.088427 5.897538 2.487996 4.304345 5.379748 14 H 4.431543 4.138428 5.929146 5.051545 3.035673 15 O 4.674798 3.618641 5.975199 4.860473 2.733214 16 O 6.403344 3.135701 7.179446 5.299132 2.602421 17 S 5.328459 2.413141 6.080764 4.332792 1.841219 18 H 4.063820 5.010435 5.914096 5.555072 3.977389 19 H 4.760225 1.757287 5.146099 3.241766 1.113193 11 12 13 14 15 11 C 0.000000 12 H 2.734428 0.000000 13 H 4.679255 2.482706 0.000000 14 H 1.107034 3.383040 5.301924 0.000000 15 O 1.432654 3.860524 5.605813 2.085632 0.000000 16 O 3.352458 6.000164 7.453667 3.112853 2.571306 17 S 2.689987 5.094084 6.375346 2.940243 1.679409 18 H 1.108922 2.446998 4.752315 1.803940 1.996763 19 H 3.186057 5.037146 5.821993 2.923978 3.283124 16 17 18 19 16 O 0.000000 17 S 1.464980 0.000000 18 H 4.207615 3.568394 0.000000 19 H 2.578228 2.436121 4.291795 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997731 -0.931250 -0.163259 2 6 0 -1.724212 -1.489672 -0.043136 3 6 0 -0.605154 -0.665158 0.163039 4 6 0 -0.779431 0.731451 0.223501 5 6 0 -2.060476 1.284129 0.099852 6 6 0 -3.168919 0.455332 -0.084608 7 1 0 0.790226 -2.307790 -0.010744 8 1 0 -3.860954 -1.577449 -0.317365 9 1 0 -1.600643 -2.569417 -0.101774 10 6 0 0.737712 -1.265699 0.355393 11 6 0 0.426626 1.615181 0.369386 12 1 0 -2.193563 2.364506 0.145304 13 1 0 -4.163875 0.887783 -0.172479 14 1 0 0.854250 1.585821 1.390073 15 8 0 1.417635 1.209879 -0.582521 16 8 0 3.157252 -0.323179 0.528822 17 16 0 2.087652 -0.326132 -0.472233 18 1 0 0.233565 2.670623 0.089243 19 1 0 0.968972 -1.335443 1.442064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257853 0.6885849 0.5673976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1087650181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 0.000111 0.000228 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789667819217E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9977 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 0.000061713 -0.000080614 -0.000013135 2 6 -0.000103267 -0.000046132 -0.000001412 3 6 0.000053458 0.000117604 0.000033239 4 6 0.000023765 -0.000052171 -0.000028573 5 6 -0.000099117 -0.000007153 -0.000048034 6 6 0.000025144 0.000084227 0.000032601 7 1 0.000010273 -0.000017336 -0.000046863 8 1 -0.000011534 0.000008388 0.000010097 9 1 0.000005841 0.000002975 0.000036486 10 6 0.000009403 -0.000027558 0.000123456 11 6 -0.000048939 0.000069627 0.000049550 12 1 0.000014703 0.000006069 0.000004122 13 1 -0.000006240 -0.000008936 -0.000029434 14 1 0.000005093 -0.000009525 -0.000005291 15 8 0.000076941 -0.000063892 -0.000032075 16 8 0.000002740 -0.000014536 -0.000007405 17 16 -0.000017111 0.000098264 -0.000024552 18 1 0.000016726 -0.000048427 0.000030245 19 1 -0.000019593 -0.000010877 -0.000083021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123456 RMS 0.000047830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084916 RMS 0.000023841 Search for a local minimum. Step number 5 out of a maximum of 111 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= -6.00D-06 DEPred=-4.39D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.4853D-01 2.0252D-01 Trust test= 1.37D+00 RLast= 6.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00128 0.01021 0.01397 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02115 0.02120 0.02210 Eigenvalues --- 0.02512 0.04110 0.06427 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11208 0.11494 0.11811 Eigenvalues --- 0.14786 0.16000 0.16001 0.16002 0.16029 Eigenvalues --- 0.19200 0.21999 0.22214 0.22743 0.23126 Eigenvalues --- 0.23785 0.24542 0.31279 0.32626 0.32900 Eigenvalues --- 0.32984 0.33115 0.33577 0.34878 0.34892 Eigenvalues --- 0.34985 0.35014 0.36610 0.38401 0.40347 Eigenvalues --- 0.41694 0.43968 0.45307 0.45834 0.46163 Eigenvalues --- 0.89687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.98159095D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52917 -0.67365 -0.03387 0.39568 -0.21734 Iteration 1 RMS(Cart)= 0.00240886 RMS(Int)= 0.00001692 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00001678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 -0.00004 -0.00014 -0.00004 -0.00019 2.63740 R2 2.64433 0.00006 0.00013 0.00011 0.00023 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65547 0.00007 0.00019 0.00014 0.00033 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66213 -0.00003 -0.00032 0.00010 -0.00022 2.66191 R7 2.80352 0.00002 0.00014 0.00005 0.00019 2.80370 R8 2.64684 0.00006 0.00011 0.00015 0.00026 2.64710 R9 2.83889 0.00002 0.00005 0.00005 0.00009 2.83898 R10 2.63857 -0.00003 -0.00017 0.00001 -0.00016 2.63841 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08964 0.00003 0.00029 -0.00005 0.00024 2.08988 R14 3.47940 0.00004 -0.00010 0.00033 0.00025 3.47965 R15 2.10363 -0.00008 -0.00008 -0.00028 -0.00036 2.10327 R16 2.09199 0.00000 -0.00024 0.00017 -0.00007 2.09192 R17 2.70732 0.00006 0.00019 0.00005 0.00023 2.70756 R18 2.09556 -0.00006 -0.00004 -0.00022 -0.00026 2.09530 R19 3.17362 -0.00007 -0.00024 -0.00015 -0.00039 3.17323 R20 2.76841 0.00000 0.00019 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09199 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09307 -0.00002 -0.00002 -0.00012 -0.00014 2.09293 A4 2.09959 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08963 0.00001 0.00003 0.00008 0.00011 2.08974 A6 2.09392 -0.00001 -0.00001 -0.00010 -0.00012 2.09381 A7 2.08229 0.00000 0.00004 -0.00005 -0.00002 2.08227 A8 2.09711 -0.00003 -0.00047 -0.00002 -0.00052 2.09659 A9 2.10334 0.00003 0.00046 0.00007 0.00056 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10682 0.00002 0.00009 0.00000 0.00007 2.10689 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09362 -0.00001 -0.00004 -0.00011 -0.00015 2.09347 A15 2.09111 0.00002 0.00004 0.00013 0.00017 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09554 -0.00002 -0.00002 -0.00012 -0.00014 2.09540 A18 2.09499 0.00001 0.00000 0.00012 0.00012 2.09511 A19 1.96225 0.00000 -0.00044 0.00001 -0.00045 1.96180 A20 1.98100 -0.00002 0.00005 0.00015 0.00027 1.98127 A21 1.91768 0.00001 0.00011 0.00010 0.00019 1.91788 A22 1.87261 0.00000 -0.00074 0.00005 -0.00072 1.87188 A23 1.82793 0.00001 0.00052 -0.00013 0.00040 1.82834 A24 1.89489 0.00001 0.00055 -0.00021 0.00033 1.89522 A25 1.96497 0.00000 -0.00005 -0.00002 -0.00007 1.96490 A26 1.90116 0.00000 -0.00060 0.00026 -0.00032 1.90084 A27 1.97750 0.00001 0.00029 -0.00001 0.00027 1.97778 A28 1.91549 0.00001 -0.00010 0.00008 -0.00002 1.91547 A29 1.90225 0.00000 0.00011 -0.00009 0.00002 1.90227 A30 1.79449 -0.00001 0.00036 -0.00023 0.00013 1.79462 A31 2.08413 0.00001 -0.00002 -0.00015 -0.00011 2.08403 A32 1.77597 0.00001 0.00004 0.00023 0.00038 1.77635 A33 1.80203 -0.00002 0.00002 -0.00006 -0.00006 1.80197 A34 1.91168 0.00001 0.00065 -0.00020 0.00043 1.91211 D1 0.00453 0.00000 -0.00040 0.00006 -0.00034 0.00420 D2 3.13758 -0.00001 -0.00082 0.00036 -0.00046 3.13711 D3 -3.13561 0.00000 -0.00052 0.00019 -0.00034 -3.13595 D4 -0.00257 0.00000 -0.00094 0.00048 -0.00046 -0.00303 D5 0.01237 -0.00001 -0.00097 -0.00022 -0.00119 0.01118 D6 -3.13502 -0.00001 -0.00118 -0.00001 -0.00119 -3.13622 D7 -3.13067 -0.00001 -0.00084 -0.00034 -0.00119 -3.13186 D8 0.00512 -0.00001 -0.00106 -0.00014 -0.00119 0.00393 D9 -0.01941 0.00002 0.00194 0.00025 0.00219 -0.01722 D10 3.09023 0.00003 0.00261 0.00052 0.00313 3.09336 D11 3.13075 0.00002 0.00236 -0.00004 0.00232 3.13307 D12 -0.04279 0.00003 0.00303 0.00022 0.00325 -0.03954 D13 0.01755 -0.00002 -0.00212 -0.00041 -0.00254 0.01501 D14 -3.08424 -0.00003 -0.00235 -0.00079 -0.00314 -3.08738 D15 -3.09197 -0.00003 -0.00279 -0.00068 -0.00346 -3.09543 D16 0.08942 -0.00003 -0.00301 -0.00105 -0.00406 0.08536 D17 0.33289 0.00003 0.00294 0.00064 0.00357 0.33646 D18 2.46248 0.00001 0.00165 0.00084 0.00247 2.46495 D19 -1.69547 0.00001 0.00248 0.00074 0.00322 -1.69225 D20 -2.84105 0.00003 0.00362 0.00091 0.00451 -2.83654 D21 -0.71146 0.00001 0.00232 0.00111 0.00341 -0.70805 D22 1.41377 0.00002 0.00315 0.00101 0.00416 1.41794 D23 -0.00085 0.00001 0.00078 0.00026 0.00104 0.00020 D24 -3.13999 0.00001 0.00088 -0.00016 0.00072 -3.13927 D25 3.10034 0.00001 0.00100 0.00064 0.00165 3.10199 D26 -0.03880 0.00001 0.00110 0.00022 0.00132 -0.03747 D27 -1.29179 0.00002 0.00254 0.00027 0.00281 -1.28898 D28 0.83706 0.00002 0.00197 0.00053 0.00251 0.83957 D29 2.82271 0.00001 0.00220 0.00041 0.00262 2.82533 D30 1.88987 0.00001 0.00232 -0.00011 0.00220 1.89208 D31 -2.26446 0.00001 0.00174 0.00016 0.00190 -2.26256 D32 -0.27881 0.00001 0.00198 0.00003 0.00202 -0.27680 D33 -0.01418 0.00001 0.00077 0.00006 0.00083 -0.01336 D34 3.13321 0.00001 0.00099 -0.00015 0.00084 3.13405 D35 3.12496 0.00001 0.00068 0.00047 0.00115 3.12611 D36 -0.01084 0.00001 0.00089 0.00027 0.00116 -0.00967 D37 0.41630 0.00000 -0.00084 -0.00040 -0.00124 0.41506 D38 2.39841 0.00002 -0.00012 -0.00055 -0.00066 2.39775 D39 2.59499 -0.00001 -0.00193 -0.00024 -0.00217 2.59281 D40 -1.70609 0.00000 -0.00121 -0.00040 -0.00160 -1.70769 D41 -1.72159 0.00000 -0.00143 -0.00047 -0.00191 -1.72349 D42 0.26052 0.00001 -0.00070 -0.00062 -0.00133 0.25919 D43 -1.10422 0.00000 -0.00049 0.00023 -0.00028 -1.10450 D44 1.05434 0.00000 -0.00102 0.00043 -0.00059 1.05374 D45 3.07658 0.00000 -0.00075 0.00024 -0.00051 3.07606 D46 0.46703 -0.00002 0.00014 -0.00025 -0.00010 0.46693 D47 -1.43182 -0.00002 -0.00011 -0.00022 -0.00034 -1.43216 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011044 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-5.868731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006679 -1.034560 -0.158877 2 6 0 -1.718426 -1.545599 0.005699 3 6 0 -0.631633 -0.677530 0.206830 4 6 0 -0.853443 0.713463 0.219569 5 6 0 -2.149104 1.218502 0.051046 6 6 0 -3.225137 0.347422 -0.129814 7 1 0 0.820813 -2.276044 0.106230 8 1 0 -3.844718 -1.713985 -0.309058 9 1 0 -1.558069 -2.621908 -0.014074 10 6 0 0.726355 -1.226710 0.442421 11 6 0 0.319081 1.641479 0.364300 12 1 0 -2.318643 2.294699 0.058979 13 1 0 -4.231590 0.742986 -0.253430 14 1 0 0.725412 1.655628 1.393929 15 8 0 1.343214 1.242576 -0.554873 16 8 0 3.109066 -0.198081 0.636423 17 16 0 2.061322 -0.265831 -0.385315 18 1 0 0.097314 2.681273 0.049578 19 1 0 0.937460 -1.258901 1.534746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395651 0.000000 3 C 2.429415 1.405389 0.000000 4 C 2.799149 2.428435 1.408624 0.000000 5 C 2.419874 2.797819 2.433500 1.400787 0.000000 6 C 1.399444 2.423235 2.808935 2.425075 1.396186 7 H 4.032526 2.644124 2.162168 3.428284 4.586426 8 H 1.089257 2.156048 3.415303 3.888403 3.406502 9 H 2.153860 1.088369 2.165107 3.416985 3.886169 10 C 3.786030 2.503871 1.483655 2.511910 3.794799 11 C 4.300649 3.799671 2.511266 1.502323 2.523683 12 H 3.406585 3.887286 3.420820 2.161692 1.089499 13 H 2.160791 3.408924 3.897357 3.411229 2.157677 14 H 4.855597 4.259975 2.948627 2.181646 3.202695 15 O 4.925823 4.178732 2.857800 2.388518 3.544573 16 O 6.223709 5.051565 3.795689 4.087317 5.477018 17 S 5.130971 4.009638 2.787856 3.133808 4.485682 18 H 4.846199 4.600574 3.440588 2.192056 2.680689 19 H 4.298246 3.077972 2.136213 2.971067 4.226792 6 7 8 9 10 6 C 0.000000 7 H 4.827836 0.000000 8 H 2.159955 4.717580 0.000000 9 H 3.407262 2.406901 2.477924 0.000000 10 C 4.291810 1.105916 4.657990 2.715429 0.000000 11 C 3.805288 3.957944 5.389784 4.673684 2.898013 12 H 2.156214 5.545279 4.305102 4.975624 4.671120 13 H 1.088439 5.896666 2.487864 4.304360 5.380068 14 H 4.431707 4.138275 5.927946 5.049165 3.035332 15 O 4.674591 3.618101 5.976313 4.862524 2.733584 16 O 6.403657 3.136103 7.179625 5.299078 2.602504 17 S 5.328040 2.412765 6.081470 4.334617 1.841350 18 H 4.064200 5.010155 5.914941 5.555904 3.977731 19 H 4.762168 1.757511 5.145478 3.237946 1.113003 11 12 13 14 15 11 C 0.000000 12 H 2.734504 0.000000 13 H 4.679476 2.482897 0.000000 14 H 1.106996 3.384786 5.302695 0.000000 15 O 1.432777 3.859141 5.605256 2.085694 0.000000 16 O 3.352916 6.000619 7.454038 3.113176 2.571559 17 S 2.689825 5.092918 6.374625 2.939791 1.679203 18 H 1.108784 2.446707 4.752702 1.803811 1.996866 19 H 3.188188 5.040652 5.824449 2.925624 3.284591 16 17 18 19 16 O 0.000000 17 S 1.465028 0.000000 18 H 4.207816 3.568176 0.000000 19 H 2.578410 2.436368 4.293780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998023 -0.931127 -0.162465 2 6 0 -1.724840 -1.489789 -0.041044 3 6 0 -0.605306 -0.665214 0.163502 4 6 0 -0.779367 0.731322 0.223625 5 6 0 -2.060237 1.284361 0.098233 6 6 0 -3.168711 0.455783 -0.086377 7 1 0 0.789594 -2.307367 -0.016924 8 1 0 -3.861551 -1.577156 -0.315592 9 1 0 -1.601620 -2.569699 -0.097235 10 6 0 0.737694 -1.266532 0.353237 11 6 0 0.426730 1.614689 0.371829 12 1 0 -2.192874 2.364837 0.142784 13 1 0 -4.163417 0.888400 -0.176395 14 1 0 0.854013 1.582950 1.392545 15 8 0 1.417932 1.210873 -0.580694 16 8 0 3.157449 -0.324592 0.528063 17 16 0 2.087590 -0.325239 -0.472790 18 1 0 0.234152 2.670670 0.093941 19 1 0 0.969594 -1.340016 1.439330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254759 0.6885696 0.5673309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009034873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 -0.000004 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677422159E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9977 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 0.000041207 -0.000027491 0.000002036 2 6 -0.000041368 0.000013531 -0.000005246 3 6 0.000028132 0.000019015 -0.000010337 4 6 0.000015582 -0.000017550 0.000006398 5 6 -0.000032083 -0.000026242 0.000001287 6 6 0.000027089 0.000041683 0.000015030 7 1 0.000002267 0.000011628 0.000002414 8 1 -0.000006508 0.000005320 0.000005880 9 1 0.000007814 0.000003759 0.000003133 10 6 -0.000047077 -0.000005395 0.000042936 11 6 -0.000044277 -0.000010814 -0.000037148 12 1 0.000010355 -0.000000469 -0.000005455 13 1 0.000000327 -0.000007112 -0.000009237 14 1 0.000007580 -0.000006166 0.000009617 15 8 0.000032566 -0.000008461 0.000021431 16 8 -0.000045381 0.000001101 -0.000033869 17 16 0.000033777 0.000024443 0.000011922 18 1 0.000001522 -0.000006483 0.000008477 19 1 0.000008477 -0.000004297 -0.000029271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047077 RMS 0.000021657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056025 RMS 0.000011470 Search for a local minimum. Step number 6 out of a maximum of 111 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= -9.60D-07 DEPred=-5.87D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00124 0.00723 0.01368 0.01645 0.01973 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02219 Eigenvalues --- 0.02534 0.04107 0.06425 0.06568 0.07026 Eigenvalues --- 0.07526 0.10224 0.11208 0.11482 0.11817 Eigenvalues --- 0.14779 0.15941 0.16000 0.16001 0.16004 Eigenvalues --- 0.19346 0.22000 0.22256 0.22764 0.23053 Eigenvalues --- 0.23703 0.24584 0.31384 0.32531 0.32694 Eigenvalues --- 0.32970 0.33076 0.33652 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36620 0.38082 0.40381 Eigenvalues --- 0.41704 0.43771 0.45242 0.45797 0.46257 Eigenvalues --- 0.90315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.47158097D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22737 -0.25254 -0.04201 0.08567 -0.01849 Iteration 1 RMS(Cart)= 0.00054565 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63740 -0.00003 -0.00003 -0.00007 -0.00010 2.63730 R2 2.64457 0.00001 0.00005 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00002 0.00001 2.65581 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00011 2.66181 R7 2.80370 -0.00003 0.00000 -0.00010 -0.00010 2.80360 R8 2.64710 -0.00001 0.00003 -0.00004 -0.00001 2.64709 R9 2.83898 -0.00003 0.00000 -0.00009 -0.00010 2.83888 R10 2.63841 -0.00004 -0.00002 -0.00009 -0.00011 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47965 0.00001 0.00012 0.00001 0.00013 3.47978 R15 2.10327 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.70756 0.00000 0.00002 -0.00001 0.00001 2.70757 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 3.17323 -0.00003 -0.00003 -0.00005 -0.00007 3.17316 R20 2.76850 -0.00006 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09293 -0.00001 -0.00004 -0.00004 -0.00008 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08974 0.00001 0.00004 0.00004 0.00008 2.08982 A6 2.09381 -0.00001 -0.00003 -0.00004 -0.00007 2.09374 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10689 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09347 -0.00001 -0.00003 -0.00004 -0.00008 2.09339 A15 2.09128 0.00001 0.00005 0.00004 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00007 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09517 A19 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A20 1.98127 0.00000 -0.00012 0.00001 -0.00011 1.98117 A21 1.91788 0.00001 0.00008 0.00016 0.00024 1.91811 A22 1.87188 0.00000 0.00000 -0.00008 -0.00008 1.87180 A23 1.82834 0.00000 -0.00002 0.00000 -0.00002 1.82832 A24 1.89522 -0.00001 0.00003 -0.00006 -0.00002 1.89519 A25 1.96490 -0.00001 -0.00003 -0.00008 -0.00011 1.96479 A26 1.90084 0.00001 0.00006 0.00005 0.00011 1.90095 A27 1.97778 0.00000 0.00004 0.00005 0.00008 1.97786 A28 1.91547 -0.00001 -0.00007 -0.00006 -0.00012 1.91534 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.79462 0.00000 0.00001 0.00006 0.00007 1.79468 A31 2.08403 -0.00001 0.00005 0.00000 0.00005 2.08407 A32 1.77635 0.00000 0.00006 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91211 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 0.00420 0.00000 -0.00011 0.00021 0.00010 0.00429 D2 3.13711 0.00000 -0.00005 0.00005 0.00000 3.13711 D3 -3.13595 0.00000 -0.00014 0.00025 0.00011 -3.13584 D4 -0.00303 0.00000 -0.00008 0.00009 0.00001 -0.00302 D5 0.01118 0.00000 -0.00019 -0.00011 -0.00030 0.01089 D6 -3.13622 -0.00001 -0.00031 -0.00009 -0.00040 -3.13662 D7 -3.13186 0.00000 -0.00016 -0.00015 -0.00031 -3.13217 D8 0.00393 -0.00001 -0.00029 -0.00013 -0.00042 0.00351 D9 -0.01722 0.00000 0.00042 -0.00013 0.00028 -0.01694 D10 3.09336 0.00000 0.00041 -0.00011 0.00030 3.09366 D11 3.13307 0.00000 0.00035 0.00003 0.00038 3.13345 D12 -0.03954 0.00000 0.00034 0.00006 0.00040 -0.03914 D13 0.01501 0.00000 -0.00042 -0.00004 -0.00046 0.01455 D14 -3.08738 0.00000 -0.00057 -0.00005 -0.00062 -3.08800 D15 -3.09543 0.00000 -0.00041 -0.00007 -0.00048 -3.09591 D16 0.08536 0.00000 -0.00056 -0.00008 -0.00064 0.08472 D17 0.33646 0.00001 -0.00008 0.00020 0.00012 0.33658 D18 2.46495 0.00001 -0.00015 0.00007 -0.00007 2.46488 D19 -1.69225 0.00000 -0.00013 0.00012 0.00000 -1.69226 D20 -2.83654 0.00000 -0.00009 0.00022 0.00014 -2.83640 D21 -0.70805 0.00000 -0.00015 0.00010 -0.00006 -0.70810 D22 1.41794 0.00000 -0.00013 0.00015 0.00001 1.41795 D23 0.00020 0.00000 0.00012 0.00014 0.00026 0.00046 D24 -3.13927 0.00000 0.00023 0.00009 0.00032 -3.13895 D25 3.10199 0.00000 0.00027 0.00015 0.00043 3.10242 D26 -0.03747 0.00001 0.00038 0.00011 0.00049 -0.03699 D27 -1.28898 0.00001 0.00062 0.00009 0.00072 -1.28827 D28 0.83957 0.00000 0.00057 -0.00001 0.00056 0.84012 D29 2.82533 0.00001 0.00064 0.00012 0.00075 2.82608 D30 1.89208 0.00000 0.00047 0.00008 0.00055 1.89263 D31 -2.26256 0.00000 0.00041 -0.00002 0.00039 -2.26216 D32 -0.27680 0.00001 0.00049 0.00010 0.00059 -0.27621 D33 -0.01336 0.00000 0.00018 -0.00006 0.00012 -0.01324 D34 3.13405 0.00000 0.00031 -0.00009 0.00022 3.13427 D35 3.12611 0.00000 0.00008 -0.00002 0.00006 3.12617 D36 -0.00967 0.00000 0.00020 -0.00004 0.00016 -0.00951 D37 0.41506 0.00000 0.00083 -0.00001 0.00082 0.41588 D38 2.39775 0.00000 0.00080 -0.00005 0.00074 2.39849 D39 2.59281 0.00000 0.00079 -0.00012 0.00067 2.59349 D40 -1.70769 0.00000 0.00076 -0.00016 0.00060 -1.70709 D41 -1.72349 0.00000 0.00078 -0.00018 0.00060 -1.72289 D42 0.25919 -0.00001 0.00075 -0.00022 0.00053 0.25972 D43 -1.10450 0.00001 0.00038 0.00014 0.00052 -1.10398 D44 1.05374 0.00000 0.00034 0.00002 0.00037 1.05411 D45 3.07606 0.00000 0.00030 0.00003 0.00033 3.07640 D46 0.46693 -0.00002 -0.00097 -0.00011 -0.00108 0.46585 D47 -1.43216 0.00000 -0.00092 -0.00006 -0.00098 -1.43315 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002171 0.001800 NO RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-4.292155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006667 -1.034587 -0.158702 2 6 0 -1.718486 -1.545597 0.006082 3 6 0 -0.631672 -0.677482 0.206948 4 6 0 -0.853497 0.713452 0.219541 5 6 0 -2.149095 1.218499 0.050592 6 6 0 -3.225072 0.347438 -0.130235 7 1 0 0.820798 -2.275878 0.106191 8 1 0 -3.844789 -1.713980 -0.308577 9 1 0 -1.558093 -2.621904 -0.013213 10 6 0 0.726326 -1.226562 0.442383 11 6 0 0.318943 1.641408 0.364796 12 1 0 -2.318496 2.294718 0.058130 13 1 0 -4.231481 0.742936 -0.254399 14 1 0 0.725165 1.654943 1.394498 15 8 0 1.343295 1.243023 -0.554367 16 8 0 3.109328 -0.198564 0.635274 17 16 0 2.061030 -0.265639 -0.385878 18 1 0 0.097223 2.681368 0.050687 19 1 0 0.937831 -1.258714 1.534559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395598 0.000000 3 C 2.429367 1.405395 0.000000 4 C 2.799080 2.428389 1.408568 0.000000 5 C 2.419842 2.797791 2.433468 1.400781 0.000000 6 C 1.399466 2.423214 2.808893 2.425010 1.396128 7 H 4.032426 2.644106 2.162103 3.428150 4.586287 8 H 1.089259 2.156044 3.415291 3.888336 3.406437 9 H 2.153859 1.088363 2.165064 3.416904 3.886136 10 C 3.785947 2.503847 1.483603 2.511803 3.794716 11 C 4.300545 3.799578 2.511143 1.502271 2.523646 12 H 3.406592 3.887253 3.420745 2.161637 1.089495 13 H 2.160768 3.408868 3.897314 3.411197 2.157664 14 H 4.855159 4.259411 2.948133 2.181537 3.202801 15 O 4.926076 4.179115 2.858047 2.388572 3.544483 16 O 6.223723 5.051551 3.795775 4.087615 5.477311 17 S 5.130734 4.009571 2.787776 3.133627 4.485345 18 H 4.846267 4.600654 3.440579 2.192048 2.680658 19 H 4.298421 3.078077 2.136286 2.971122 4.227038 6 7 8 9 10 6 C 0.000000 7 H 4.827706 0.000000 8 H 2.159931 4.717569 0.000000 9 H 3.407272 2.406889 2.478012 0.000000 10 C 4.291726 1.105900 4.657962 2.715349 0.000000 11 C 3.805188 3.957760 5.389687 4.673541 2.897798 12 H 2.156214 5.545072 4.305079 4.975587 4.670974 13 H 1.088437 5.896507 2.487751 4.304338 5.379989 14 H 4.431563 4.137660 5.927443 5.048399 3.034731 15 O 4.674605 3.618287 5.976662 4.862978 2.733680 16 O 6.403807 3.135687 7.179630 5.298861 2.602438 17 S 5.327672 2.412750 6.081312 4.334618 1.841418 18 H 4.064186 5.010083 5.915033 5.555974 3.977576 19 H 4.762459 1.757429 5.145665 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734400 0.000000 13 H 4.679425 2.482985 0.000000 14 H 1.107017 3.385124 5.302731 0.000000 15 O 1.432783 3.858746 5.605193 2.085627 0.000000 16 O 3.353342 6.000902 7.454222 3.113863 2.571438 17 S 2.689833 5.092427 6.374182 2.939882 1.679165 18 H 1.108757 2.446477 4.752712 1.803799 1.996903 19 H 3.187801 5.040871 5.824840 2.924763 3.284311 16 17 18 19 16 O 0.000000 17 S 1.464985 0.000000 18 H 4.208150 3.568190 0.000000 19 H 2.578378 2.436360 4.293338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997963 -0.931181 -0.162415 2 6 0 -1.724859 -1.489826 -0.040690 3 6 0 -0.605321 -0.665208 0.163695 4 6 0 -0.779399 0.731274 0.223678 5 6 0 -2.060200 1.284342 0.097764 6 6 0 -3.168607 0.455789 -0.086916 7 1 0 0.789609 -2.307244 -0.016798 8 1 0 -3.861558 -1.577178 -0.315313 9 1 0 -1.601597 -2.569751 -0.096411 10 6 0 0.737671 -1.266433 0.353376 11 6 0 0.426616 1.614558 0.372516 12 1 0 -2.192703 2.364847 0.141924 13 1 0 -4.163272 0.888364 -0.177557 14 1 0 0.853689 1.582188 1.393324 15 8 0 1.418129 1.211259 -0.579912 16 8 0 3.157663 -0.325116 0.527277 17 16 0 2.087366 -0.325066 -0.473045 18 1 0 0.234133 2.670690 0.095246 19 1 0 0.969880 -1.339904 1.439331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255121 0.6885932 0.5673361 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1031997145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677976655E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9977 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 0.000007486 -0.000022069 -0.000002306 2 6 -0.000024678 -0.000009181 0.000000118 3 6 0.000017718 0.000002672 0.000000367 4 6 0.000019460 -0.000005704 0.000005055 5 6 -0.000025262 0.000007154 -0.000000185 6 6 -0.000003968 0.000022446 0.000001453 7 1 0.000003015 -0.000001753 0.000002138 8 1 -0.000003711 0.000001000 0.000001896 9 1 0.000003356 -0.000002113 -0.000003572 10 6 -0.000013084 -0.000008973 0.000003062 11 6 -0.000005747 0.000001068 -0.000016009 12 1 0.000001904 0.000003462 -0.000002177 13 1 -0.000002309 -0.000002578 -0.000000828 14 1 0.000004988 0.000001352 0.000009207 15 8 0.000008541 0.000003116 0.000005459 16 8 -0.000012285 0.000000375 -0.000013390 17 16 0.000016731 0.000008290 0.000010415 18 1 0.000002199 0.000001525 -0.000000024 19 1 0.000005645 -0.000000090 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025262 RMS 0.000009281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027087 RMS 0.000005420 Search for a local minimum. Step number 7 out of a maximum of 111 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 7 DE= -5.54D-08 DEPred=-4.29D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.29D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00717 0.01330 0.01639 0.01955 Eigenvalues --- 0.02037 0.02112 0.02113 0.02118 0.02240 Eigenvalues --- 0.02556 0.04139 0.06430 0.06522 0.06807 Eigenvalues --- 0.07363 0.09953 0.11195 0.11463 0.11829 Eigenvalues --- 0.14824 0.15458 0.16000 0.16002 0.16009 Eigenvalues --- 0.18835 0.21999 0.22239 0.22757 0.22864 Eigenvalues --- 0.23784 0.24545 0.31505 0.31856 0.32697 Eigenvalues --- 0.32959 0.33243 0.34071 0.34887 0.34902 Eigenvalues --- 0.34989 0.35047 0.36289 0.37996 0.40582 Eigenvalues --- 0.41692 0.43138 0.45003 0.45805 0.50903 Eigenvalues --- 0.88114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.01819448D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01066 0.03413 -0.06930 0.03104 -0.00653 Iteration 1 RMS(Cart)= 0.00008183 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63729 R2 2.64461 0.00002 0.00000 0.00005 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65581 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00001 0.00000 0.00000 0.00000 2.80360 R8 2.64709 0.00003 0.00000 0.00006 0.00006 2.64715 R9 2.83888 0.00001 0.00000 0.00001 0.00002 2.83890 R10 2.63830 0.00000 0.00000 -0.00001 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00003 0.00004 0.00007 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.70757 0.00000 0.00000 0.00000 0.00000 2.70757 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 3.17316 0.00000 0.00000 -0.00002 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00001 2.09815 A2 2.09219 0.00000 0.00000 0.00002 0.00003 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08982 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09374 0.00000 0.00000 -0.00003 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00002 2.09662 A9 2.10389 0.00000 -0.00002 0.00002 -0.00001 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08052 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00001 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09517 0.00000 0.00000 0.00003 0.00003 2.09520 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00003 -0.00002 1.98115 A21 1.91811 0.00000 0.00003 0.00003 0.00006 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82832 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.96479 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90095 0.00000 0.00002 0.00005 0.00006 1.90101 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A31 2.08407 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00002 1.91203 D1 0.00429 0.00000 0.00002 0.00001 0.00003 0.00432 D2 3.13711 0.00000 -0.00003 0.00012 0.00008 3.13720 D3 -3.13584 0.00000 0.00004 0.00000 0.00005 -3.13579 D4 -0.00302 0.00000 -0.00001 0.00011 0.00010 -0.00292 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00004 0.01085 D6 -3.13662 0.00000 -0.00002 -0.00006 -0.00008 -3.13670 D7 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 -0.01694 0.00000 0.00002 0.00000 0.00002 -0.01692 D10 3.09366 0.00000 0.00003 -0.00002 0.00001 3.09367 D11 3.13345 0.00000 0.00007 -0.00011 -0.00004 3.13341 D12 -0.03914 0.00000 0.00008 -0.00013 -0.00004 -0.03919 D13 0.01455 0.00000 -0.00005 0.00000 -0.00006 0.01450 D14 -3.08800 0.00000 -0.00008 -0.00001 -0.00009 -3.08809 D15 -3.09591 0.00000 -0.00007 0.00002 -0.00005 -3.09596 D16 0.08472 0.00000 -0.00009 0.00001 -0.00008 0.08464 D17 0.33658 0.00000 -0.00011 0.00013 0.00002 0.33660 D18 2.46488 0.00000 -0.00012 0.00015 0.00003 2.46491 D19 -1.69226 0.00000 -0.00013 0.00011 -0.00001 -1.69227 D20 -2.83640 0.00000 -0.00010 0.00011 0.00001 -2.83639 D21 -0.70810 0.00000 -0.00011 0.00013 0.00003 -0.70808 D22 1.41795 0.00000 -0.00011 0.00009 -0.00002 1.41793 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13895 0.00000 -0.00001 0.00011 0.00010 -3.13884 D25 3.10242 0.00000 0.00008 0.00001 0.00008 3.10250 D26 -0.03699 0.00000 0.00002 0.00012 0.00014 -0.03685 D27 -1.28827 0.00000 0.00013 -0.00008 0.00005 -1.28822 D28 0.84012 0.00000 0.00012 -0.00010 0.00002 0.84014 D29 2.82608 0.00000 0.00013 -0.00006 0.00007 2.82615 D30 1.89263 0.00000 0.00010 -0.00009 0.00001 1.89264 D31 -2.26216 0.00000 0.00009 -0.00011 -0.00001 -2.26218 D32 -0.27621 0.00000 0.00010 -0.00007 0.00003 -0.27617 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00004 3.13431 D35 3.12617 0.00000 0.00005 -0.00010 -0.00006 3.12611 D36 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00952 D37 0.41588 0.00000 0.00026 -0.00014 0.00013 0.41600 D38 2.39849 0.00000 0.00026 -0.00014 0.00012 2.39861 D39 2.59349 0.00000 0.00026 -0.00010 0.00016 2.59365 D40 -1.70709 0.00000 0.00026 -0.00010 0.00016 -1.70693 D41 -1.72289 0.00000 0.00026 -0.00015 0.00011 -1.72278 D42 0.25972 0.00000 0.00025 -0.00015 0.00010 0.25982 D43 -1.10398 0.00000 0.00011 0.00007 0.00018 -1.10380 D44 1.05411 0.00000 0.00011 0.00006 0.00017 1.05427 D45 3.07640 0.00000 0.00010 0.00002 0.00012 3.07652 D46 0.46585 0.00000 -0.00028 0.00005 -0.00023 0.46563 D47 -1.43315 0.00000 -0.00028 0.00004 -0.00024 -1.43338 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-6.205789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8734 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9117 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7167 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9424 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8264 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.054 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0446 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4027 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5124 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8998 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7548 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5865 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5739 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9165 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7411 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8279 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4087 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7808 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5522 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2459 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6703 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7151 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9703 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2535 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5335 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9296 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3824 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8541 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2846 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2271 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9591 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5138 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5712 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2425 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0262 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8484 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7554 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1192 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8124 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1355 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9224 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4397 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6124 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8256 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1163 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5449 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8281 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4233 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.5959 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.8089 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.7143 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.8809 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2535 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.3959 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2646 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6915 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006667 -1.034587 -0.158702 2 6 0 -1.718486 -1.545597 0.006082 3 6 0 -0.631672 -0.677482 0.206948 4 6 0 -0.853497 0.713452 0.219541 5 6 0 -2.149095 1.218499 0.050592 6 6 0 -3.225072 0.347438 -0.130235 7 1 0 0.820798 -2.275878 0.106191 8 1 0 -3.844789 -1.713980 -0.308577 9 1 0 -1.558093 -2.621904 -0.013213 10 6 0 0.726326 -1.226562 0.442383 11 6 0 0.318943 1.641408 0.364796 12 1 0 -2.318496 2.294718 0.058130 13 1 0 -4.231481 0.742936 -0.254399 14 1 0 0.725165 1.654943 1.394498 15 8 0 1.343295 1.243023 -0.554367 16 8 0 3.109328 -0.198564 0.635274 17 16 0 2.061030 -0.265639 -0.385878 18 1 0 0.097223 2.681368 0.050687 19 1 0 0.937831 -1.258714 1.534559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395598 0.000000 3 C 2.429367 1.405395 0.000000 4 C 2.799080 2.428389 1.408568 0.000000 5 C 2.419842 2.797791 2.433468 1.400781 0.000000 6 C 1.399466 2.423214 2.808893 2.425010 1.396128 7 H 4.032426 2.644106 2.162103 3.428150 4.586287 8 H 1.089259 2.156044 3.415291 3.888336 3.406437 9 H 2.153859 1.088363 2.165064 3.416904 3.886136 10 C 3.785947 2.503847 1.483603 2.511803 3.794716 11 C 4.300545 3.799578 2.511143 1.502271 2.523646 12 H 3.406592 3.887253 3.420745 2.161637 1.089495 13 H 2.160768 3.408868 3.897314 3.411197 2.157664 14 H 4.855159 4.259411 2.948133 2.181537 3.202801 15 O 4.926076 4.179115 2.858047 2.388572 3.544483 16 O 6.223723 5.051551 3.795775 4.087615 5.477311 17 S 5.130734 4.009571 2.787776 3.133627 4.485345 18 H 4.846267 4.600654 3.440579 2.192048 2.680658 19 H 4.298421 3.078077 2.136286 2.971122 4.227038 6 7 8 9 10 6 C 0.000000 7 H 4.827706 0.000000 8 H 2.159931 4.717569 0.000000 9 H 3.407272 2.406889 2.478012 0.000000 10 C 4.291726 1.105900 4.657962 2.715349 0.000000 11 C 3.805188 3.957760 5.389687 4.673541 2.897798 12 H 2.156214 5.545072 4.305079 4.975587 4.670974 13 H 1.088437 5.896507 2.487751 4.304338 5.379989 14 H 4.431563 4.137660 5.927443 5.048399 3.034731 15 O 4.674605 3.618287 5.976662 4.862978 2.733680 16 O 6.403807 3.135687 7.179630 5.298861 2.602438 17 S 5.327672 2.412750 6.081312 4.334618 1.841418 18 H 4.064186 5.010083 5.915033 5.555974 3.977576 19 H 4.762459 1.757429 5.145665 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734400 0.000000 13 H 4.679425 2.482985 0.000000 14 H 1.107017 3.385124 5.302731 0.000000 15 O 1.432783 3.858746 5.605193 2.085627 0.000000 16 O 3.353342 6.000902 7.454222 3.113863 2.571438 17 S 2.689833 5.092427 6.374182 2.939882 1.679165 18 H 1.108757 2.446477 4.752712 1.803799 1.996903 19 H 3.187801 5.040871 5.824840 2.924763 3.284311 16 17 18 19 16 O 0.000000 17 S 1.464985 0.000000 18 H 4.208150 3.568190 0.000000 19 H 2.578378 2.436360 4.293338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997963 -0.931181 -0.162415 2 6 0 -1.724859 -1.489826 -0.040690 3 6 0 -0.605321 -0.665208 0.163695 4 6 0 -0.779399 0.731274 0.223678 5 6 0 -2.060200 1.284342 0.097764 6 6 0 -3.168607 0.455789 -0.086916 7 1 0 0.789609 -2.307244 -0.016798 8 1 0 -3.861558 -1.577178 -0.315313 9 1 0 -1.601597 -2.569751 -0.096411 10 6 0 0.737671 -1.266433 0.353376 11 6 0 0.426616 1.614558 0.372516 12 1 0 -2.192703 2.364847 0.141924 13 1 0 -4.163272 0.888364 -0.177557 14 1 0 0.853689 1.582188 1.393324 15 8 0 1.418129 1.211259 -0.579912 16 8 0 3.157663 -0.325116 0.527277 17 16 0 2.087366 -0.325066 -0.473045 18 1 0 0.234133 2.670690 0.095246 19 1 0 0.969880 -1.339904 1.439331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255121 0.6885932 0.5673361 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18948 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15803 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13615 0.38616 0.06610 -0.01074 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06708 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00642 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05848 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08725 -0.01225 0.44145 -0.02785 29 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX 0.04582 -0.04946 0.10907 -0.02859 0.18794 34 1PY -0.07159 -0.04998 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06859 36 12 H 1S 0.01370 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 O 1S 0.32452 0.07904 0.59706 -0.20640 0.41899 40 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 O 1S 0.47021 -0.24422 -0.33623 -0.18701 -0.13306 44 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 45 1PY 0.00872 0.00107 0.02105 -0.02018 0.02143 46 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 47 17 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06608 48 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 49 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 -0.00737 0.00014 -0.01541 0.01636 -0.01551 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12684 57 19 H 1S 0.09760 0.02875 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15641 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00122 -0.07479 -0.12842 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17342 0.25410 -0.09597 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13891 15 1PY 0.02205 0.13584 -0.00430 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30059 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14109 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31363 -0.14196 0.07445 -0.24169 29 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06381 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09799 -0.13268 0.17185 38 14 H 1S 0.13598 0.17826 0.01074 0.03742 0.21805 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 44 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 45 1PY 0.00212 -0.04313 0.02071 -0.01353 0.04740 46 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10492 47 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 48 1PX 0.19609 -0.07566 -0.12614 -0.06251 0.00119 49 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08579 50 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 51 1D 0 0.01992 0.00823 -0.01536 -0.00483 -0.00505 52 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 53 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 54 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 55 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 56 18 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 57 19 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04386 0.03942 -0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 -0.20292 -0.16006 3 1PY 0.16297 0.14692 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0.00000 0.00000 1.04891 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08567 52 1D+1 0.00000 0.07034 53 1D-1 0.00000 0.00000 0.03363 54 1D+2 0.00000 0.00000 0.00000 0.06082 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10477 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 0.84542 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59201 41 1PY 1.50870 42 1PZ 1.58910 43 16 O 1S 1.88507 44 1PX 1.49436 45 1PY 1.70008 46 1PZ 1.62409 47 17 S 1S 1.83800 48 1PX 0.77482 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100436 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861599 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095699 4 C -0.100436 5 C -0.125094 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611934 11 C -0.020731 12 H 0.148907 13 H 0.150860 14 H 0.138401 15 O -0.558789 16 O -0.703598 17 S 1.220339 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095699 4 C -0.100436 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558789 16 O -0.703598 17 S 1.220339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411031997145D+02 E-N=-6.104237991454D+02 KE=-3.436857666197D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937712 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003813 -0.991753 5 O -0.982881 -0.937123 6 O -0.916734 -0.877251 7 O -0.870013 -0.845272 8 O -0.806933 -0.725398 9 O -0.787873 -0.763320 10 O -0.716409 -0.688460 11 O -0.653322 -0.584976 12 O -0.620936 -0.557327 13 O -0.609321 -0.553358 14 O -0.586248 -0.580624 15 O -0.563400 -0.506703 16 O -0.544223 -0.498988 17 O -0.535612 -0.487254 18 O -0.528068 -0.496001 19 O -0.518420 -0.443266 20 O -0.494423 -0.437676 21 O -0.475208 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417583 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254680 31 V -0.001278 -0.276127 32 V 0.010792 -0.144377 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148615 37 V 0.123873 -0.198447 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216539 41 V 0.169261 -0.171505 42 V 0.174060 -0.205552 43 V 0.176350 -0.223971 44 V 0.182995 -0.226126 45 V 0.190647 -0.240619 46 V 0.195710 -0.245616 47 V 0.199529 -0.257200 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209490 51 V 0.213650 -0.151606 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229596 -0.122929 56 V 0.233614 -0.106230 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857666197D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|NA2615|14-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0066665818,-1.0345874 679,-0.1587018343|C,-1.7184855737,-1.5455968299,0.0060818729|C,-0.6316 71521,-0.6774823241,0.2069475946|C,-0.8534973621,0.7134523889,0.219541 0776|C,-2.1490945978,1.2184992858,0.0505919423|C,-3.2250716142,0.34743 82135,-0.1302352205|H,0.8207982244,-2.2758779535,0.1061907951|H,-3.844 788537,-1.7139802183,-0.308576989|H,-1.5580927762,-2.6219039072,-0.013 2127573|C,0.7263264953,-1.2265617379,0.4423828451|C,0.3189434433,1.641 4080307,0.364795503|H,-2.31849568,2.2947176205,0.0581301471|H,-4.23148 10035,0.7429362477,-0.2543988367|H,0.72516498,1.6549426377,1.394498428 7|O,1.3432946679,1.2430228261,-0.5543670736|O,3.1093281773,-0.19856398 13,0.6352742033|S,2.0610296673,-0.2656393123,-0.3858776422|H,0.0972230 108,2.6813683115,0.0506865632|H,0.9378305811,-1.2587138301,1.534559381 2||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=7.137e-009|RM SF=9.281e-006|Dipole=-1.5419402,-0.4257971,-0.3472374|PG=C01 [X(C8H8O2 S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:55:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0066665818,-1.0345874679,-0.1587018343 C,0,-1.7184855737,-1.5455968299,0.0060818729 C,0,-0.631671521,-0.6774823241,0.2069475946 C,0,-0.8534973621,0.7134523889,0.2195410776 C,0,-2.1490945978,1.2184992858,0.0505919423 C,0,-3.2250716142,0.3474382135,-0.1302352205 H,0,0.8207982244,-2.2758779535,0.1061907951 H,0,-3.844788537,-1.7139802183,-0.308576989 H,0,-1.5580927762,-2.6219039072,-0.0132127573 C,0,0.7263264953,-1.2265617379,0.4423828451 C,0,0.3189434433,1.6414080307,0.364795503 H,0,-2.31849568,2.2947176205,0.0581301471 H,0,-4.2314810035,0.7429362477,-0.2543988367 H,0,0.72516498,1.6549426377,1.3944984287 O,0,1.3432946679,1.2430228261,-0.5543670736 O,0,3.1093281773,-0.1985639813,0.6352742033 S,0,2.0610296673,-0.2656393123,-0.3858776422 H,0,0.0972230108,2.6813683115,0.0506865632 H,0,0.9378305811,-1.2587138301,1.5345593812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8734 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9117 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7381 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9622 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1268 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2044 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7167 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9424 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8264 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.054 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0446 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4027 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5124 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8998 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7548 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 108.5865 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5739 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9165 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7411 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8279 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.4087 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 101.7808 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5522 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2459 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7433 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6703 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.173 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7151 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2011 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9703 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2535 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5335 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2427 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9296 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3824 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8541 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2846 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2271 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9591 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5138 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.5712 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.2425 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0262 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8484 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7554 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1192 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8124 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1355 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9224 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4397 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6124 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8256 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1163 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5449 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 23.8281 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 137.4233 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 148.5959 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -97.8089 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -98.7143 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 14.8809 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -63.2535 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 60.3959 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 176.2646 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.6915 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -82.1132 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 -3.006667 -1.034587 -0.158702 2 6 0 -1.718486 -1.545597 0.006082 3 6 0 -0.631672 -0.677482 0.206948 4 6 0 -0.853497 0.713452 0.219541 5 6 0 -2.149095 1.218499 0.050592 6 6 0 -3.225072 0.347438 -0.130235 7 1 0 0.820798 -2.275878 0.106191 8 1 0 -3.844789 -1.713980 -0.308577 9 1 0 -1.558093 -2.621904 -0.013213 10 6 0 0.726326 -1.226562 0.442383 11 6 0 0.318943 1.641408 0.364796 12 1 0 -2.318496 2.294718 0.058130 13 1 0 -4.231481 0.742936 -0.254399 14 1 0 0.725165 1.654943 1.394498 15 8 0 1.343295 1.243023 -0.554367 16 8 0 3.109328 -0.198564 0.635274 17 16 0 2.061030 -0.265639 -0.385878 18 1 0 0.097223 2.681368 0.050687 19 1 0 0.937831 -1.258714 1.534559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395598 0.000000 3 C 2.429367 1.405395 0.000000 4 C 2.799080 2.428389 1.408568 0.000000 5 C 2.419842 2.797791 2.433468 1.400781 0.000000 6 C 1.399466 2.423214 2.808893 2.425010 1.396128 7 H 4.032426 2.644106 2.162103 3.428150 4.586287 8 H 1.089259 2.156044 3.415291 3.888336 3.406437 9 H 2.153859 1.088363 2.165064 3.416904 3.886136 10 C 3.785947 2.503847 1.483603 2.511803 3.794716 11 C 4.300545 3.799578 2.511143 1.502271 2.523646 12 H 3.406592 3.887253 3.420745 2.161637 1.089495 13 H 2.160768 3.408868 3.897314 3.411197 2.157664 14 H 4.855159 4.259411 2.948133 2.181537 3.202801 15 O 4.926076 4.179115 2.858047 2.388572 3.544483 16 O 6.223723 5.051551 3.795775 4.087615 5.477311 17 S 5.130734 4.009571 2.787776 3.133627 4.485345 18 H 4.846267 4.600654 3.440579 2.192048 2.680658 19 H 4.298421 3.078077 2.136286 2.971122 4.227038 6 7 8 9 10 6 C 0.000000 7 H 4.827706 0.000000 8 H 2.159931 4.717569 0.000000 9 H 3.407272 2.406889 2.478012 0.000000 10 C 4.291726 1.105900 4.657962 2.715349 0.000000 11 C 3.805188 3.957760 5.389687 4.673541 2.897798 12 H 2.156214 5.545072 4.305079 4.975587 4.670974 13 H 1.088437 5.896507 2.487751 4.304338 5.379989 14 H 4.431563 4.137660 5.927443 5.048399 3.034731 15 O 4.674605 3.618287 5.976662 4.862978 2.733680 16 O 6.403807 3.135687 7.179630 5.298861 2.602438 17 S 5.327672 2.412750 6.081312 4.334618 1.841418 18 H 4.064186 5.010083 5.915033 5.555974 3.977576 19 H 4.762459 1.757429 5.145665 3.237826 1.112932 11 12 13 14 15 11 C 0.000000 12 H 2.734400 0.000000 13 H 4.679425 2.482985 0.000000 14 H 1.107017 3.385124 5.302731 0.000000 15 O 1.432783 3.858746 5.605193 2.085627 0.000000 16 O 3.353342 6.000902 7.454222 3.113863 2.571438 17 S 2.689833 5.092427 6.374182 2.939882 1.679165 18 H 1.108757 2.446477 4.752712 1.803799 1.996903 19 H 3.187801 5.040871 5.824840 2.924763 3.284311 16 17 18 19 16 O 0.000000 17 S 1.464985 0.000000 18 H 4.208150 3.568190 0.000000 19 H 2.578378 2.436360 4.293338 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997963 -0.931181 -0.162415 2 6 0 -1.724859 -1.489826 -0.040690 3 6 0 -0.605321 -0.665208 0.163695 4 6 0 -0.779399 0.731274 0.223678 5 6 0 -2.060200 1.284342 0.097764 6 6 0 -3.168607 0.455789 -0.086916 7 1 0 0.789609 -2.307244 -0.016798 8 1 0 -3.861558 -1.577178 -0.315313 9 1 0 -1.601597 -2.569751 -0.096411 10 6 0 0.737671 -1.266433 0.353376 11 6 0 0.426616 1.614558 0.372516 12 1 0 -2.192703 2.364847 0.141924 13 1 0 -4.163272 0.888364 -0.177557 14 1 0 0.853689 1.582188 1.393324 15 8 0 1.418129 1.211259 -0.579912 16 8 0 3.157663 -0.325116 0.527277 17 16 0 2.087366 -0.325066 -0.473045 18 1 0 0.234133 2.670690 0.095246 19 1 0 0.969880 -1.339904 1.439331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255121 0.6885932 0.5673361 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665328897654 -1.759676763080 -0.306920643928 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 -3.259511827547 -2.815363932292 -0.076893734041 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143890681384 -1.257061660233 0.309338085893 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 -1.472851415482 1.381907791510 0.422690218058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893213803318 2.427054330120 0.184747840079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987799820243 0.861317143008 -0.164247169309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.492145009588 -4.360059664253 -0.031743147914 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 -7.297286489552 -2.980433909268 -0.595854928664 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 -3.026579263697 -4.856125238828 -0.182189623046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393995811419 -2.393211245326 0.667783987766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806188205821 3.051073071992 0.703953420556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143608748090 4.468913904211 0.268197774460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.867444211734 1.678764948437 -0.335534327213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.613238253578 2.989902189191 2.633000530026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.679875756012 2.288948467998 -1.095874027413 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 5.967118869395 -0.614379318578 0.996409060097 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 3.944549924302 -0.614285533873 -0.893924952251 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 0.442446555162 5.046871819975 0.179989173131 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 1.832807672986 -2.532051117055 2.719941493320 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1031997145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_EXO_PRODUCT.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=1902639. 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) = -0.789677976674E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11126 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07099 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21955 -0.15098 0.36053 2 1PX 0.01699 0.09889 -0.04656 0.06042 0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18948 0.29214 6 1PX 0.02542 -0.00043 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15803 0.36638 -0.05445 0.40559 -0.04528 10 1PX 0.04853 -0.09682 0.08981 0.10180 -0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13615 0.38616 0.06610 -0.01074 -0.39829 14 1PX 0.04638 -0.06548 0.14802 0.11089 -0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04611 0.33291 -0.10999 -0.30109 -0.25340 18 1PX 0.02294 0.03504 0.06221 0.06708 -0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12037 22 1PX 0.01673 0.11472 -0.04470 -0.04997 -0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00642 -0.01722 25 7 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05848 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08725 -0.01225 0.44145 -0.02785 29 1PX 0.04991 -0.09982 -0.01381 -0.11243 0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35703 -0.09944 -0.26645 33 1PX 0.04582 -0.04946 0.10907 -0.02859 0.18794 34 1PY -0.07159 -0.04998 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06859 36 12 H 1S 0.01370 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 39 15 O 1S 0.32452 0.07904 0.59706 -0.20640 0.41899 40 1PX -0.00070 -0.07350 -0.13742 0.01271 0.07839 41 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 42 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 43 16 O 1S 0.47021 -0.24422 -0.33623 -0.18701 -0.13306 44 1PX -0.21760 0.08185 0.08829 0.02089 0.01675 45 1PY 0.00872 0.00107 0.02105 -0.02018 0.02143 46 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 47 17 S 1S 0.57416 -0.15251 -0.08847 0.02184 0.06608 48 1PX 0.05118 -0.11357 -0.18567 -0.14058 -0.07117 49 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 50 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 51 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 52 1D+1 0.04776 -0.02847 -0.03678 -0.02840 -0.00842 53 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 54 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 55 1D-2 -0.00737 0.00014 -0.01541 0.01636 -0.01551 56 18 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12684 57 19 H 1S 0.09760 0.02875 -0.01008 0.17638 -0.02083 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX 0.10662 -0.14617 -0.04371 0.16227 0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15641 6 1PX -0.07453 -0.14318 -0.21458 -0.09923 0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX -0.16202 0.19738 0.00122 -0.07479 -0.12842 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17342 0.25410 -0.09597 -0.17862 14 1PX 0.13363 0.18471 0.06768 -0.15519 0.13891 15 1PY 0.02205 0.13584 -0.00430 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30059 -0.08856 18 1PX 0.13717 -0.12515 0.20322 0.07312 -0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24813 -0.14404 -0.21355 0.20145 22 1PX -0.03765 -0.12613 -0.02549 0.12817 -0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14109 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31363 -0.14196 0.07445 -0.24169 29 1PX -0.05839 0.08873 0.14999 0.15346 -0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX 0.00170 0.02234 -0.18105 -0.04604 0.06381 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09799 -0.13268 0.17185 38 14 H 1S 0.13598 0.17826 0.01074 0.03742 0.21805 39 15 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 40 1PX -0.12558 -0.14561 0.12041 0.04654 0.07213 41 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 42 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 43 16 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 44 1PX 0.00810 -0.01852 -0.07707 -0.05532 -0.09312 45 1PY 0.00212 -0.04313 0.02071 -0.01353 0.04740 46 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10492 47 17 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 48 1PX 0.19609 -0.07566 -0.12614 -0.06251 0.00119 49 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08579 50 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 51 1D 0 0.01992 0.00823 -0.01536 -0.00483 -0.00505 52 1D+1 0.03287 -0.02206 -0.01751 -0.01247 0.00231 53 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 54 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 55 1D-2 -0.00108 0.02689 -0.01249 0.00624 -0.01045 56 18 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 57 19 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04386 0.03942 -0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 -0.20292 -0.16006 3 1PY 0.16297 0.14692 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0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50870 42 1PZ 0.00000 1.58910 43 16 O 1S 0.00000 0.00000 1.88507 44 1PX 0.00000 0.00000 0.00000 1.49436 45 1PY 0.00000 0.00000 0.00000 0.00000 1.70008 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.62409 47 17 S 1S 0.00000 1.83800 48 1PX 0.00000 0.00000 0.77482 49 1PY 0.00000 0.00000 0.00000 0.76270 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04891 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.08567 52 1D+1 0.00000 0.07034 53 1D-1 0.00000 0.00000 0.03363 54 1D+2 0.00000 0.00000 0.00000 0.06082 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.10477 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 0.84542 57 19 H 1S 0.00000 0.79084 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81136 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86898 40 1PX 1.59201 41 1PY 1.50870 42 1PZ 1.58910 43 16 O 1S 1.88507 44 1PX 1.49436 45 1PY 1.70008 46 1PZ 1.62409 47 17 S 1S 1.83800 48 1PX 0.77482 49 1PY 0.76270 50 1PZ 1.04891 51 1D 0 0.08567 52 1D+1 0.07034 53 1D-1 0.03363 54 1D+2 0.06082 55 1D-2 0.10477 56 18 H 1S 0.84542 57 19 H 1S 0.79084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100436 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611934 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020731 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861599 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558789 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845418 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.790842 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095699 4 C -0.100436 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611934 11 C -0.020731 12 H 0.148907 13 H 0.150860 14 H 0.138401 15 O -0.558789 16 O -0.703598 17 S 1.220339 18 H 0.154582 19 H 0.209158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095699 4 C -0.100436 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558789 16 O -0.703598 17 S 1.220339 APT charges: 1 1 C -0.104363 2 C -0.271629 3 C 0.210339 4 C -0.146028 5 C -0.105661 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101602 12 H 0.173439 13 H 0.194149 14 H 0.108385 15 O -0.760381 16 O -0.817163 17 S 1.587654 18 H 0.129596 19 H 0.207808 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077612 2 C -0.090711 3 C 0.210339 4 C -0.146028 5 C 0.067778 6 C -0.069595 10 C -0.399111 11 C 0.339583 15 O -0.760381 16 O -0.817163 17 S 1.587654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411031997145D+02 E-N=-6.104237991671D+02 KE=-3.436857666152D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937712 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003813 -0.991753 5 O -0.982881 -0.937123 6 O -0.916734 -0.877251 7 O -0.870013 -0.845272 8 O -0.806933 -0.725398 9 O -0.787873 -0.763320 10 O -0.716409 -0.688460 11 O -0.653322 -0.584976 12 O -0.620936 -0.557327 13 O -0.609321 -0.553358 14 O -0.586248 -0.580624 15 O -0.563400 -0.506703 16 O -0.544223 -0.498988 17 O -0.535612 -0.487254 18 O -0.528068 -0.496001 19 O -0.518420 -0.443266 20 O -0.494423 -0.437676 21 O -0.475208 -0.434420 22 O -0.468360 -0.425729 23 O -0.454668 -0.354935 24 O -0.449176 -0.417583 25 O -0.406904 -0.288816 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358154 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254680 31 V -0.001278 -0.276127 32 V 0.010792 -0.144377 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148615 37 V 0.123873 -0.198447 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216539 41 V 0.169261 -0.171505 42 V 0.174060 -0.205552 43 V 0.176350 -0.223971 44 V 0.182995 -0.226126 45 V 0.190647 -0.240619 46 V 0.195710 -0.245616 47 V 0.199529 -0.257200 48 V 0.204695 -0.250301 49 V 0.207680 -0.124616 50 V 0.209734 -0.209490 51 V 0.213650 -0.151606 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229596 -0.122929 56 V 0.233614 -0.106230 57 V 0.265484 -0.030362 Total kinetic energy from orbitals=-3.436857666152D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.576 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 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 --- -2.3754 -1.3177 -0.9984 0.0653 0.2899 0.7438 Low frequencies --- 46.1239 115.6786 147.1040 Diagonal vibrational polarizability: 36.8161977 35.3987593 54.1939689 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 -- 46.1238 115.6786 147.1040 Red. masses -- 5.4259 4.9209 3.6137 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5075 3.4663 5.3439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.6986 270.8257 296.5560 Red. masses -- 3.8986 4.8861 5.1591 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4621 3.1984 19.9449 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1178 351.3909 431.1375 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5940 13.1073 39.4210 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 19 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6485 468.6269 558.3026 Red. masses -- 3.0386 3.5955 4.0349 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9211 0.2457 5.8652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4804 643.4441 692.2070 Red. masses -- 5.4967 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6320 72.2080 23.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.8827 798.4013 831.0015 Red. masses -- 4.8008 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7448 50.0086 8.1644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7708 881.3009 902.3463 Red. masses -- 1.7942 2.9481 1.4703 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8156 5.0129 11.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1263 971.5981 984.8525 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7464 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1974 1067.9880 1084.6576 Red. masses -- 1.8464 6.4577 2.4136 Frc consts -- 1.1953 4.3397 1.6730 IR Inten -- 79.4334 150.7959 78.6104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 -0.09 0.00 -0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 19 1 -0.65 0.06 0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.0517 1131.3808 1150.4645 Red. masses -- 2.5042 1.3014 1.4232 Frc consts -- 1.7984 0.9814 1.1099 IR Inten -- 7.1118 20.6046 8.3796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8454 1199.9598 1236.7818 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1060 54.9167 25.8621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9277 1265.1437 1268.5969 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1470 1.0702 IR Inten -- 29.8405 18.3245 26.1468 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.01 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 15 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 19 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8693 1294.1246 1354.1278 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4437 39.6214 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2026 1532.3558 1638.8169 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9785 16.4707 IR Inten -- 14.7081 38.9002 4.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9541 2652.9859 2655.3756 Red. masses -- 10.9575 1.0843 1.0856 Frc consts -- 17.5754 4.4962 4.5101 IR Inten -- 16.7965 67.7990 87.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2720.0113 2734.2799 2747.4333 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5091 89.7776 13.9331 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 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 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 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1074 2757.7938 2766.7622 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7537 213.3261 135.8273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066042620.910593181.07920 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56734 Zero-point vibrational energy 356049.4 (Joules/Mol) 85.09786 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.68 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.59 1560.58 1588.48 1627.80 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.29 2144.07 2204.72 2357.89 2373.91 3817.05 3820.49 3913.48 3934.01 3952.94 3959.66 3967.85 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643935D-46 -46.191158 -106.359071 Total V=0 0.153437D+17 16.185931 37.269484 Vib (Bot) 0.843650D-60 -60.073837 -138.325123 Vib (Bot) 1 0.448354D+01 0.651621 1.500412 Vib (Bot) 2 0.176834D+01 0.247565 0.570038 Vib (Bot) 3 0.137955D+01 0.139737 0.321756 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713300D+00 -0.146727 -0.337853 Vib (Bot) 6 0.642522D+00 -0.192112 -0.442354 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524581D+00 -0.280188 -0.645156 Vib (Bot) 9 0.403778D+00 -0.393857 -0.906889 Vib (Bot) 10 0.386160D+00 -0.413233 -0.951505 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277103 Vib (Bot) 13 0.263819D+00 -0.578694 -1.332493 Vib (V=0) 0.201026D+03 2.303252 5.303433 Vib (V=0) 1 0.501133D+01 0.699953 1.611701 Vib (V=0) 2 0.233766D+01 0.368782 0.849152 Vib (V=0) 3 0.196736D+01 0.293884 0.676694 Vib (V=0) 4 0.146866D+01 0.166921 0.384349 Vib (V=0) 5 0.137109D+01 0.137066 0.315606 Vib (V=0) 6 0.131415D+01 0.118644 0.273188 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057924 0.133376 Vib (V=0) 10 0.113176D+01 0.053754 0.123773 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063287 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891591D+06 5.950165 13.700762 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007486 -0.000022068 -0.000002306 2 6 -0.000024678 -0.000009182 0.000000119 3 6 0.000017718 0.000002671 0.000000367 4 6 0.000019461 -0.000005702 0.000005057 5 6 -0.000025261 0.000007152 -0.000000186 6 6 -0.000003968 0.000022446 0.000001452 7 1 0.000003015 -0.000001753 0.000002139 8 1 -0.000003711 0.000001000 0.000001896 9 1 0.000003356 -0.000002112 -0.000003571 10 6 -0.000013085 -0.000008972 0.000003060 11 6 -0.000005748 0.000001068 -0.000016009 12 1 0.000001904 0.000003462 -0.000002178 13 1 -0.000002308 -0.000002578 -0.000000828 14 1 0.000004988 0.000001352 0.000009207 15 8 0.000008541 0.000003115 0.000005458 16 8 -0.000012287 0.000000377 -0.000013392 17 16 0.000016734 0.000008288 0.000010418 18 1 0.000002199 0.000001525 -0.000000024 19 1 0.000005645 -0.000000090 -0.000000679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025261 RMS 0.000009281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027086 RMS 0.000005420 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38442 0.40295 Eigenvalues --- 0.48157 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011165 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 2.63730 0.00000 0.00000 -0.00006 -0.00006 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65581 0.00002 0.00000 0.00009 0.00009 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00001 0.00000 -0.00001 -0.00001 2.80359 R8 2.64709 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.70757 0.00000 0.00000 -0.00002 -0.00002 2.70755 R18 2.09525 0.00000 0.00000 0.00001 0.00001 2.09525 R19 3.17316 0.00000 0.00000 -0.00003 -0.00003 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08982 0.00000 0.00000 0.00005 0.00005 2.08987 A6 2.09374 0.00000 0.00000 -0.00006 -0.00006 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00005 -0.00005 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09517 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91811 0.00000 0.00000 0.00005 0.00005 1.91816 A22 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82832 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96479 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90095 0.00000 0.00000 0.00010 0.00010 1.90105 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79468 0.00000 0.00000 -0.00003 -0.00003 1.79466 A31 2.08407 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00005 0.00005 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 0.00429 0.00000 0.00000 0.00007 0.00007 0.00436 D2 3.13711 0.00000 0.00000 0.00013 0.00013 3.13724 D3 -3.13584 0.00000 0.00000 0.00010 0.00010 -3.13574 D4 -0.00302 0.00000 0.00000 0.00016 0.00016 -0.00286 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D7 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09366 0.00000 0.00000 -0.00009 -0.00009 3.09356 D11 3.13345 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03914 0.00000 0.00000 -0.00015 -0.00015 -0.03930 D13 0.01455 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08800 0.00000 0.00000 -0.00005 -0.00005 -3.08805 D15 -3.09591 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33658 0.00000 0.00000 0.00011 0.00011 0.33669 D18 2.46488 0.00000 0.00000 0.00014 0.00014 2.46502 D19 -1.69226 0.00000 0.00000 0.00008 0.00008 -1.69218 D20 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D21 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D22 1.41795 0.00000 0.00000 0.00005 0.00005 1.41800 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13895 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00011 0.00011 3.10252 D26 -0.03699 0.00000 0.00000 0.00014 0.00014 -0.03685 D27 -1.28827 0.00000 0.00000 -0.00015 -0.00015 -1.28842 D28 0.84012 0.00000 0.00000 -0.00015 -0.00015 0.83997 D29 2.82608 0.00000 0.00000 -0.00011 -0.00011 2.82597 D30 1.89263 0.00000 0.00000 -0.00020 -0.00020 1.89243 D31 -2.26216 0.00000 0.00000 -0.00020 -0.00020 -2.26237 D32 -0.27621 0.00000 0.00000 -0.00016 -0.00016 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12617 0.00000 0.00000 -0.00008 -0.00008 3.12609 D36 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 0.41588 0.00000 0.00000 0.00000 0.00000 0.41588 D38 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D39 2.59349 0.00000 0.00000 0.00006 0.00006 2.59355 D40 -1.70709 0.00000 0.00000 0.00008 0.00008 -1.70701 D41 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D42 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D43 -1.10398 0.00000 0.00000 0.00029 0.00029 -1.10369 D44 1.05411 0.00000 0.00000 0.00030 0.00030 1.05441 D45 3.07640 0.00000 0.00000 0.00024 0.00024 3.07664 D46 0.46585 0.00000 0.00000 -0.00019 -0.00019 0.46567 D47 -1.43315 0.00000 0.00000 -0.00021 -0.00021 -1.43336 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-8.660268D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8734 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9117 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7381 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9622 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1268 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2044 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7167 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9424 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8264 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.054 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0446 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4027 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5124 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8998 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7548 -DE/DX = 0.0 ! ! A24 A(17,10,19) 108.5865 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5739 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9165 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7411 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8279 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.4087 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.7808 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5522 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2459 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7433 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6703 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.173 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7151 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2011 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9703 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2535 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5335 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2427 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9296 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3824 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8541 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2846 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2271 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9591 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5138 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.5712 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.2425 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0262 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8484 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7554 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1192 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8124 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1355 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9224 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4397 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6124 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8256 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1163 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5449 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8281 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4233 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.5959 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.8089 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -98.7143 -DE/DX = 0.0 ! ! D42 D(19,10,17,16) 14.8809 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2535 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.3959 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 176.2646 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6915 -DE/DX = 0.0 ! ! 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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 Thu Dec 14 15:55:44 2017.