Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12780. 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 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2. 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 0.06192 1.84211 0. C -0.25842 2.34814 -1.39099 C -1.17523 3.56311 -1.27231 C -0.65194 4.57464 -0.32032 C 0.65866 4.1548 0.30089 C 0.55041 2.76741 0.84138 H -2.65397 2.91125 -2.66102 H -0.09079 0.79754 0.2254 H -0.61834 1.57153 -2.09516 C -2.30847 3.66506 -1.96741 C -1.2432 5.73761 -0.03578 H 1.04759 4.89045 1.02715 H 0.8583 2.58222 1.86311 H -0.83708 6.46135 0.65519 H -2.17089 6.05976 -0.48687 H -2.97146 4.51781 -1.90368 S 1.83033 4.01108 -1.16115 O 0.99008 2.77596 -1.97719 O 1.74836 3.19595 -0.2843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 estimate D2E/DX2 ! ! R4 R(2,3) 1.5267 estimate D2E/DX2 ! ! R5 R(2,9) 1.1084 estimate D2E/DX2 ! ! R6 R(2,18) 1.4441 estimate D2E/DX2 ! ! R7 R(3,4) 1.4844 estimate D2E/DX2 ! ! R8 R(3,10) 1.3333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5099 estimate D2E/DX2 ! ! R10 R(4,11) 1.3353 estimate D2E/DX2 ! ! R11 R(5,6) 1.4929 estimate D2E/DX2 ! ! R12 R(5,12) 1.1045 estimate D2E/DX2 ! ! R13 R(5,17) 1.8791 estimate D2E/DX2 ! ! R14 R(6,13) 1.0831 estimate D2E/DX2 ! ! R15 R(7,10) 1.0811 estimate D2E/DX2 ! ! R16 R(10,16) 1.082 estimate D2E/DX2 ! ! R17 R(11,14) 1.0799 estimate D2E/DX2 ! ! R18 R(11,15) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.7022 estimate D2E/DX2 ! ! R20 R(17,19) 1.2 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.9769 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.0254 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.9796 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.756 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.7141 estimate D2E/DX2 ! ! A6 A(1,2,18) 106.7957 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.3293 estimate D2E/DX2 ! ! A8 A(3,2,18) 108.3593 estimate D2E/DX2 ! ! A9 A(9,2,18) 103.3222 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3626 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.0542 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.583 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3572 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.0347 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.6049 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.147 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.0153 estimate D2E/DX2 ! ! A18 A(4,5,17) 104.0271 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.9829 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.8221 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.0585 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1014 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2231 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.6744 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.5596 estimate D2E/DX2 ! ! A26 A(3,10,16) 123.3891 estimate D2E/DX2 ! ! A27 A(7,10,16) 113.0475 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.6091 estimate D2E/DX2 ! ! A29 A(4,11,15) 123.4205 estimate D2E/DX2 ! ! A30 A(14,11,15) 112.9627 estimate D2E/DX2 ! ! A31 A(5,17,18) 96.9329 estimate D2E/DX2 ! ! A32 A(5,17,19) 56.0021 estimate D2E/DX2 ! ! A33 A(18,17,19) 79.8459 estimate D2E/DX2 ! ! A34 A(2,18,17) 116.5594 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -53.177 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 177.3851 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 63.5639 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 128.2771 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.1609 estimate D2E/DX2 ! ! D6 D(8,1,2,18) -114.982 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 2.0772 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.3176 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -179.494 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1112 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 50.3925 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -129.7807 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -179.957 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -0.1302 estimate D2E/DX2 ! ! D15 D(18,2,3,4) -65.3435 estimate D2E/DX2 ! ! D16 D(18,2,3,10) 114.4833 estimate D2E/DX2 ! ! D17 D(1,2,18,17) -59.7422 estimate D2E/DX2 ! ! D18 D(3,2,18,17) 57.2615 estimate D2E/DX2 ! ! D19 D(9,2,18,17) 178.9072 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -0.0981 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 179.2603 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -179.9176 estimate D2E/DX2 ! ! D23 D(10,3,4,11) -0.5592 estimate D2E/DX2 ! ! D24 D(2,3,10,7) -0.458 estimate D2E/DX2 ! ! D25 D(2,3,10,16) -179.6913 estimate D2E/DX2 ! ! D26 D(4,3,10,7) 179.3451 estimate D2E/DX2 ! ! D27 D(4,3,10,16) 0.1118 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -50.0355 estimate D2E/DX2 ! ! D29 D(3,4,5,12) -178.8091 estimate D2E/DX2 ! ! D30 D(3,4,5,17) 61.8359 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 130.5881 estimate D2E/DX2 ! ! D32 D(11,4,5,12) 1.8145 estimate D2E/DX2 ! ! D33 D(11,4,5,17) -117.5405 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -179.4457 estimate D2E/DX2 ! ! D35 D(3,4,11,15) -0.5297 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -0.1501 estimate D2E/DX2 ! ! D37 D(5,4,11,15) 178.7659 estimate D2E/DX2 ! ! D38 D(4,5,6,1) 50.7402 estimate D2E/DX2 ! ! D39 D(4,5,6,13) -128.8922 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 178.9851 estimate D2E/DX2 ! ! D41 D(12,5,6,13) -0.6473 estimate D2E/DX2 ! ! D42 D(17,5,6,1) -60.615 estimate D2E/DX2 ! ! D43 D(17,5,6,13) 119.7526 estimate D2E/DX2 ! ! D44 D(4,5,17,18) -61.9286 estimate D2E/DX2 ! ! D45 D(4,5,17,19) -134.6976 estimate D2E/DX2 ! ! D46 D(6,5,17,18) 53.7516 estimate D2E/DX2 ! ! D47 D(6,5,17,19) -19.0175 estimate D2E/DX2 ! ! D48 D(12,5,17,18) 176.7234 estimate D2E/DX2 ! ! D49 D(12,5,17,19) 103.9543 estimate D2E/DX2 ! ! D50 D(5,17,18,2) 3.5555 estimate D2E/DX2 ! ! D51 D(19,17,18,2) 57.1126 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061920 1.842105 0.000000 2 6 0 -0.258416 2.348139 -1.390989 3 6 0 -1.175233 3.563114 -1.272311 4 6 0 -0.651940 4.574644 -0.320316 5 6 0 0.658656 4.154797 0.300894 6 6 0 0.550414 2.767408 0.841383 7 1 0 -2.653973 2.911250 -2.661015 8 1 0 -0.090786 0.797539 0.225397 9 1 0 -0.618343 1.571529 -2.095164 10 6 0 -2.308469 3.665057 -1.967414 11 6 0 -1.243198 5.737610 -0.035777 12 1 0 1.047588 4.890453 1.027148 13 1 0 0.858304 2.582224 1.863107 14 1 0 -0.837082 6.461350 0.655191 15 1 0 -2.170889 6.059757 -0.486872 16 1 0 -2.971464 4.517812 -1.903683 17 16 0 1.830334 4.011075 -1.161147 18 8 0 0.990079 2.775957 -1.977191 19 8 0 1.748363 3.195951 -0.284305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 2.472083 1.526696 0.000000 4 C 2.842352 2.501705 1.484359 0.000000 5 C 2.407317 2.639602 2.487611 1.509911 0.000000 6 C 1.342661 2.411115 2.842306 2.461971 1.492881 7 H 3.949701 2.769251 2.130750 3.500555 4.614414 8 H 1.079463 2.246144 3.326794 3.857359 3.440718 9 H 2.219387 1.108392 2.225674 3.488540 3.747678 10 C 3.579471 2.503848 1.333336 2.506864 3.766814 11 C 4.108475 3.780861 2.502413 1.335305 2.497136 12 H 3.364372 3.743847 3.462697 2.191754 1.104492 13 H 2.157121 3.448333 3.863711 3.319323 2.225613 14 H 4.751305 4.630358 3.497053 2.132030 2.771812 15 H 4.796985 4.272129 2.800263 2.130847 3.500824 16 H 4.470440 3.511547 2.129912 2.808998 4.262594 17 S 3.029848 2.679749 3.040798 2.680725 1.879109 18 O 2.375467 1.444091 2.409366 2.945629 2.683414 19 O 2.181242 2.443500 3.107793 2.768311 1.565026 6 7 8 9 10 6 C 0.000000 7 H 4.749271 0.000000 8 H 2.161240 4.401031 0.000000 9 H 3.379264 2.501765 2.502475 0.000000 10 C 4.107106 1.081055 4.236649 2.693642 0.000000 11 C 3.578903 4.107368 5.079426 4.689110 3.026797 12 H 2.188381 5.587606 4.323268 4.851743 4.661771 13 H 1.083056 5.736900 2.601531 4.343949 5.086636 14 H 3.950319 5.186668 5.728912 5.614503 4.106372 15 H 4.473176 3.856600 5.703078 5.014099 2.818780 16 H 4.796136 1.804271 5.164467 3.775504 1.082042 17 S 2.682355 4.854711 3.992495 3.580473 4.230777 18 O 2.852672 3.710125 3.151793 2.012854 3.416286 19 O 1.698795 5.011024 3.065068 3.394002 4.417103 11 12 13 14 15 11 C 0.000000 12 H 2.663678 0.000000 13 H 4.240109 2.462230 0.000000 14 H 1.079892 2.481541 4.402387 0.000000 15 H 1.080683 3.744077 5.176064 1.801285 0.000000 16 H 2.822035 4.988126 5.709844 3.857559 2.241845 17 S 3.700537 2.484881 3.483184 4.051917 4.545495 18 O 4.186645 3.674296 3.847439 4.883653 4.795425 19 O 3.933349 2.254403 2.404213 4.269662 4.858287 16 17 18 19 16 H 0.000000 17 S 4.885222 0.000000 18 O 4.328196 1.702196 0.000000 19 O 5.162021 1.200000 1.901908 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540238 -1.114726 1.401756 2 6 0 -0.134511 -1.454915 0.089307 3 6 0 -1.367162 -0.568906 -0.073066 4 6 0 -1.062877 0.867493 0.144857 5 6 0 0.391283 1.102656 0.476443 6 6 0 0.823265 0.186525 1.573159 7 1 0 -2.746517 -2.123667 -0.542317 8 1 0 0.771436 -1.910496 2.093520 9 1 0 -0.325018 -2.535510 -0.067388 10 6 0 -2.563668 -1.070547 -0.380497 11 6 0 -1.949545 1.861584 0.051894 12 1 0 0.625528 2.166061 0.661378 13 1 0 1.326031 0.608218 2.434792 14 1 0 -1.700746 2.900918 0.206977 15 1 0 -2.988699 1.710371 -0.203391 16 1 0 -3.450010 -0.462603 -0.505463 17 16 0 1.309616 0.495830 -1.046540 18 8 0 0.802789 -1.126809 -0.959127 19 8 0 1.631211 0.234116 0.079552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6674249 1.1611893 1.0102206 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.020902522044 -2.106527089045 2.648934160596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.254189678069 -2.749389957658 0.168766708216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.583561099886 -1.075077323331 -0.138074548502 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 -2.008547238407 1.639324368391 0.273740695646 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.739417450854 2.083717960310 0.900346279203 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 1.555746044274 0.352480684879 2.972840456056 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 -5.190165412240 -4.013148154926 -1.024830569984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.457803594489 -3.610314869941 3.956179380986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.614195566596 -4.791419355597 -0.127345781297 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 -4.844630089201 -2.023040540968 -0.719035918850 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 -3.684106574089 3.517883604893 0.098065388272 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 1.182077005282 4.093262740596 1.249823088222 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 2.505835316947 1.149365789979 4.601090063788 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 -3.213944617202 5.481939921921 0.391130183194 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.647822398477 3.232132136910 -0.384352615000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.519573870979 -0.874192098357 -0.955186809756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.474815920444 0.936982366597 -1.977673085073 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.517050808848 -2.129361134243 -1.812486419658 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.082542090721 0.442414356622 0.150331806806 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 366.4310922543 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) = 0.366452624139 A.U. after 31 cycles NFock= 30 Conv=0.98D-08 -V/T= 1.0104 ********************************************************************** 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 -- -1.42156 -1.11207 -1.02896 -1.01805 -0.96937 Alpha occ. eigenvalues -- -0.88577 -0.85595 -0.82342 -0.77305 -0.69806 Alpha occ. eigenvalues -- -0.69241 -0.65424 -0.60835 -0.58184 -0.57239 Alpha occ. eigenvalues -- -0.54725 -0.52894 -0.52279 -0.50468 -0.49454 Alpha occ. eigenvalues -- -0.47379 -0.45438 -0.43625 -0.42590 -0.37852 Alpha occ. eigenvalues -- -0.35684 -0.35410 -0.31211 -0.26928 Alpha virt. eigenvalues -- -0.00834 -0.00025 0.03328 0.05154 0.06185 Alpha virt. eigenvalues -- 0.07837 0.12254 0.13481 0.14351 0.15162 Alpha virt. eigenvalues -- 0.15418 0.16687 0.18286 0.20134 0.20888 Alpha virt. eigenvalues -- 0.21252 0.21331 0.22082 0.22297 0.22523 Alpha virt. eigenvalues -- 0.23103 0.23572 0.24715 0.32240 0.33782 Alpha virt. eigenvalues -- 0.34656 0.37211 0.41087 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.42156 -1.11207 -1.02896 -1.01805 -0.96937 1 1 C 1S 0.05013 0.30460 0.01433 -0.26489 -0.12792 2 1PX 0.00408 -0.02690 -0.04075 -0.03553 0.02365 3 1PY 0.03582 0.11056 -0.09461 -0.09023 -0.00396 4 1PZ -0.03516 -0.07725 -0.08473 0.01657 0.00422 5 2 C 1S 0.05606 0.32868 0.33235 -0.09368 -0.13187 6 1PX 0.02849 0.00684 0.06353 -0.12602 0.15960 7 1PY 0.04626 0.10055 0.03555 0.00063 0.02294 8 1PZ -0.00565 0.01977 -0.13175 -0.03808 -0.10146 9 3 C 1S 0.03272 0.31657 0.18094 0.31974 -0.33020 10 1PX 0.03036 0.07845 0.02584 -0.13529 0.13246 11 1PY 0.01125 0.02917 -0.10005 0.08006 0.15842 12 1PZ 0.00230 0.02560 -0.03002 -0.02918 0.01995 13 4 C 1S 0.05364 0.33607 -0.13205 0.40423 0.22061 14 1PX 0.04939 0.05835 -0.05065 -0.14543 0.02857 15 1PY -0.01428 -0.05391 -0.10233 0.04810 0.18889 16 1PZ -0.00393 0.01945 -0.03634 -0.04535 0.01082 17 5 C 1S 0.20912 0.32646 -0.31791 -0.02048 0.15584 18 1PX 0.09960 -0.07728 -0.03517 -0.13408 -0.11340 19 1PY -0.08991 -0.09672 -0.00445 0.08694 0.05801 20 1PZ -0.07806 0.06769 -0.06327 -0.10286 -0.03638 21 6 C 1S 0.09452 0.35421 -0.23793 -0.30671 -0.06281 22 1PX 0.00088 -0.06475 -0.00277 -0.01267 -0.02155 23 1PY 0.01296 -0.03841 -0.08557 0.07173 0.06131 24 1PZ -0.09041 -0.10219 0.05417 0.04220 -0.00219 25 7 H 1S -0.00016 0.04188 0.06050 0.09885 -0.17659 26 8 H 1S 0.00616 0.08180 0.01066 -0.08979 -0.05459 27 9 H 1S 0.00673 0.10165 0.13532 -0.02583 -0.08004 28 10 C 1S 0.00021 0.12748 0.13628 0.30380 -0.41608 29 1PX 0.00436 0.07451 0.06166 0.07868 -0.10668 30 1PY 0.00159 0.03117 -0.00224 0.07450 -0.01073 31 1PZ 0.00015 0.02017 0.00653 0.02240 -0.02995 32 11 C 1S 0.00411 0.14377 -0.12000 0.39525 0.27553 33 1PX 0.00933 0.06106 -0.05011 0.07119 0.08429 34 1PY -0.00413 -0.06543 0.01259 -0.11371 -0.01853 35 1PZ -0.00051 0.00862 -0.01245 -0.00168 0.01182 36 12 H 1S 0.05876 0.10292 -0.15333 0.01384 0.08464 37 13 H 1S 0.01889 0.10501 -0.10316 -0.11274 -0.02351 38 14 H 1S 0.00269 0.04864 -0.05794 0.14011 0.12958 39 15 H 1S -0.00034 0.04717 -0.03107 0.16327 0.08152 40 16 H 1S -0.00034 0.04264 0.03799 0.13502 -0.14770 41 17 S 1S 0.51015 -0.11060 0.09673 0.09662 0.10902 42 1PX 0.03212 -0.14876 -0.01374 0.02865 -0.10403 43 1PY -0.08884 0.01585 -0.20186 0.02245 -0.08772 44 1PZ 0.34992 -0.02965 -0.06200 -0.00150 -0.05739 45 1D 0 0.10260 -0.03072 -0.02947 0.00239 -0.04091 46 1D+1 0.03744 -0.04755 0.00973 0.01882 -0.02230 47 1D-1 -0.03466 0.01616 -0.02355 -0.00142 0.00889 48 1D+2 -0.00215 -0.00353 -0.01254 0.00611 -0.01470 49 1D-2 -0.00588 0.00888 0.00894 -0.00655 0.00894 50 18 O 1S 0.11319 0.14525 0.60104 -0.12088 0.43827 51 1PX 0.02030 -0.10474 -0.09146 0.02947 0.00642 52 1PY 0.10504 -0.01492 0.06085 0.02475 0.08513 53 1PZ 0.04510 0.10073 0.12403 -0.06619 0.01142 54 19 O 1S 0.61945 -0.16912 -0.08553 -0.01816 -0.19731 55 1PX -0.13432 -0.14387 0.05909 0.08051 -0.04527 56 1PY 0.07505 -0.02371 -0.14522 0.02886 -0.03877 57 1PZ -0.23139 0.20988 -0.14642 -0.16041 -0.03488 6 7 8 9 10 O O O O O Eigenvalues -- -0.88577 -0.85595 -0.82342 -0.77305 -0.69806 1 1 C 1S 0.38745 -0.03196 0.23335 0.21557 0.15238 2 1PX 0.00915 -0.13587 -0.00746 -0.03355 0.01382 3 1PY -0.01114 -0.17435 0.06458 -0.13004 -0.11366 4 1PZ 0.00506 -0.14488 0.09492 0.02109 0.07802 5 2 C 1S 0.14183 0.38191 -0.18547 0.15229 -0.03577 6 1PX 0.06978 -0.09242 -0.06825 0.03208 0.14445 7 1PY -0.03618 -0.02781 0.12731 -0.15032 -0.12029 8 1PZ 0.15230 0.05338 0.18710 0.09777 0.02677 9 3 C 1S -0.09940 0.07658 0.10777 -0.22901 -0.14129 10 1PX 0.05685 0.28375 0.02770 -0.07915 -0.08252 11 1PY 0.03592 -0.01013 0.13212 -0.23949 0.08968 12 1PZ 0.04873 0.06445 0.04788 -0.02967 0.01647 13 4 C 1S 0.06516 0.11065 0.12596 -0.22865 0.25187 14 1PX -0.22401 0.13273 0.07552 0.06396 0.14078 15 1PY 0.11818 -0.06052 -0.15611 0.24859 0.10856 16 1PZ -0.01482 0.00076 -0.00641 0.01545 0.08006 17 5 C 1S -0.36282 0.08141 -0.07179 0.14913 0.12748 18 1PX -0.04102 -0.09789 -0.16904 0.06378 -0.26369 19 1PY -0.04309 0.04988 -0.06634 0.18263 0.20321 20 1PZ 0.02088 -0.13457 -0.08658 -0.08306 0.04529 21 6 C 1S 0.07085 -0.32970 0.06445 -0.02562 -0.04515 22 1PX 0.01089 -0.06848 -0.10348 -0.03980 -0.04191 23 1PY -0.25066 0.02667 -0.18460 -0.03495 -0.03844 24 1PZ 0.07273 -0.05947 0.09901 0.07195 0.08679 25 7 H 1S -0.08377 -0.15335 -0.05729 0.18312 0.10715 26 8 H 1S 0.18753 -0.01154 0.11340 0.15978 0.15619 27 9 H 1S 0.06432 0.18411 -0.15693 0.14806 0.04092 28 10 C 1S -0.17874 -0.34901 -0.05678 0.21076 0.13664 29 1PX -0.02902 0.06979 0.02493 -0.10717 -0.14536 30 1PY 0.00788 -0.02688 0.04751 -0.12606 -0.03554 31 1PZ 0.00423 0.01436 0.01958 -0.03268 -0.02579 32 11 C 1S 0.38622 -0.12205 -0.20639 0.15281 -0.23258 33 1PX -0.01834 0.06095 0.03679 -0.02899 0.26345 34 1PY -0.01492 -0.01019 -0.07225 0.16277 -0.16261 35 1PZ -0.00096 0.00643 0.00039 0.00121 0.05810 36 12 H 1S -0.18074 0.03635 -0.10019 0.17412 0.15187 37 13 H 1S 0.01929 -0.18915 0.00783 0.00406 0.00431 38 14 H 1S 0.16814 -0.05393 -0.13225 0.15985 -0.16809 39 15 H 1S 0.18597 -0.09540 -0.11181 0.08069 -0.25406 40 16 H 1S -0.06114 -0.20392 -0.02951 0.11589 0.11765 41 17 S 1S -0.10618 0.02256 0.36439 0.32595 -0.17245 42 1PX 0.15757 -0.00295 -0.05617 -0.03891 0.20173 43 1PY -0.07482 0.15847 -0.12068 0.12900 -0.01507 44 1PZ 0.02552 0.04274 -0.12801 -0.05352 0.05488 45 1D 0 0.02268 0.01887 -0.05976 -0.02696 -0.00076 46 1D+1 0.04282 0.00346 -0.01473 -0.01685 0.06457 47 1D-1 -0.04339 0.00485 -0.01188 0.03481 -0.01927 48 1D+2 0.00648 0.02246 -0.01886 0.00015 0.02031 49 1D-2 -0.01275 -0.01081 0.00232 0.00102 -0.02703 50 18 O 1S -0.15814 -0.33038 -0.16866 -0.07368 0.13169 51 1PX 0.03368 -0.12948 0.19208 0.00696 0.04965 52 1PY -0.05253 -0.09858 0.29239 0.01869 -0.18619 53 1PZ 0.06125 0.09942 -0.12670 0.00434 0.02896 54 19 O 1S 0.22211 -0.04321 -0.31285 -0.31249 0.15426 55 1PX 0.14655 0.00805 -0.02439 -0.04206 0.32367 56 1PY -0.15415 0.09594 -0.15412 0.14712 -0.06227 57 1PZ -0.05769 -0.11301 -0.24879 -0.17710 -0.11119 11 12 13 14 15 O O O O O Eigenvalues -- -0.69241 -0.65424 -0.60835 -0.58184 -0.57239 1 1 C 1S -0.07875 0.18686 0.19447 0.03244 0.06294 2 1PX 0.00131 0.08765 -0.01373 0.15639 -0.03489 3 1PY 0.05900 -0.12975 -0.21912 0.12364 0.17276 4 1PZ 0.17245 0.13491 0.06623 0.23092 0.06137 5 2 C 1S 0.06176 -0.10124 -0.12715 -0.11276 -0.10095 6 1PX -0.18067 0.17587 -0.07823 -0.13813 0.05993 7 1PY -0.05095 -0.04768 0.03705 0.07185 0.29604 8 1PZ -0.13632 -0.04852 0.19690 -0.21567 -0.10008 9 3 C 1S 0.20154 0.01434 0.19452 0.04232 0.06104 10 1PX 0.04758 -0.11542 -0.15371 0.03359 0.14461 11 1PY -0.06733 0.25000 -0.09828 -0.21346 0.09633 12 1PZ -0.00546 -0.04207 0.02717 -0.12738 0.01601 13 4 C 1S -0.02705 0.06730 -0.12511 0.05963 -0.08024 14 1PX -0.08147 -0.18900 0.03558 0.12365 0.27096 15 1PY -0.04732 -0.13391 -0.03137 0.21549 -0.23395 16 1PZ 0.00861 -0.14080 0.03353 -0.08019 0.04216 17 5 C 1S -0.02879 -0.07311 0.16289 -0.09721 0.05726 18 1PX 0.05050 0.22079 0.07966 -0.09513 -0.16232 19 1PY 0.17224 -0.01442 0.21511 -0.05687 0.02323 20 1PZ 0.14119 -0.21955 0.04051 -0.27363 -0.04504 21 6 C 1S 0.27756 -0.08613 -0.20092 -0.01857 -0.02888 22 1PX 0.05881 0.07935 -0.01785 0.08174 -0.17779 23 1PY 0.14428 -0.13060 -0.03732 -0.26668 -0.17150 24 1PZ 0.32997 0.02494 -0.16434 0.07152 0.01157 25 7 H 1S -0.13420 -0.12785 -0.15671 0.13648 0.01009 26 8 H 1S 0.00169 0.21373 0.22944 0.07322 -0.03352 27 9 H 1S 0.08764 -0.03659 -0.09728 -0.06323 -0.25199 28 10 C 1S -0.16878 -0.03190 -0.07045 0.00886 0.03851 29 1PX 0.22658 -0.03047 0.31940 0.22839 -0.14863 30 1PY 0.04219 0.19437 0.11015 -0.24477 0.04140 31 1PZ 0.05007 -0.00413 0.11375 -0.03407 -0.04103 32 11 C 1S 0.01460 -0.05523 0.01930 0.01163 0.02632 33 1PX -0.01663 -0.05584 -0.05848 0.32794 -0.24198 34 1PY 0.00210 -0.20923 0.16715 0.12619 0.36285 35 1PZ 0.00937 -0.06995 0.01702 0.01963 -0.01463 36 12 H 1S 0.11510 -0.04484 0.24461 -0.12966 0.02057 37 13 H 1S 0.34958 -0.04240 -0.20374 -0.01855 -0.11490 38 14 H 1S 0.01086 -0.16739 0.11527 0.13394 0.21812 39 15 H 1S 0.00774 0.03529 0.02442 -0.22982 0.14898 40 16 H 1S -0.18282 0.06769 -0.17739 -0.22021 0.12556 41 17 S 1S 0.15639 0.07472 -0.15091 -0.05105 -0.09165 42 1PX 0.21054 -0.07824 -0.00105 -0.14514 0.12750 43 1PY 0.07957 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1S 0.00000 0.86263 38 14 H 1S 0.00000 0.00000 0.84684 39 15 H 1S 0.00000 0.00000 0.00000 0.83780 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84484 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85511 42 1PX 0.00000 0.79652 43 1PY 0.00000 0.00000 0.75618 44 1PZ 0.00000 0.00000 0.00000 1.19384 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.30144 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05414 47 1D-1 0.00000 0.08156 48 1D+2 0.00000 0.00000 0.01604 49 1D-2 0.00000 0.00000 0.00000 0.04120 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86791 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.61773 52 1PY 0.00000 1.52906 53 1PZ 0.00000 0.00000 1.61556 54 19 O 1S 0.00000 0.00000 0.00000 1.75260 55 1PX 0.00000 0.00000 0.00000 0.00000 1.66149 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.72184 57 1PZ 0.00000 1.52011 Gross orbital populations: 1 1 1 C 1S 1.11720 2 1PX 1.10539 3 1PY 1.03492 4 1PZ 1.07005 5 2 C 1S 1.09374 6 1PX 0.83524 7 1PY 1.01233 8 1PZ 0.84540 9 3 C 1S 1.11151 10 1PX 0.98583 11 1PY 0.96244 12 1PZ 0.96825 13 4 C 1S 1.10935 14 1PX 0.97704 15 1PY 0.96992 16 1PZ 0.97320 17 5 C 1S 1.10744 18 1PX 0.87804 19 1PY 1.03386 20 1PZ 0.94351 21 6 C 1S 1.10433 22 1PX 0.95020 23 1PY 0.99199 24 1PZ 0.92798 25 7 H 1S 0.84130 26 8 H 1S 0.84138 27 9 H 1S 0.86443 28 10 C 1S 1.12068 29 1PX 1.05542 30 1PY 1.13368 31 1PZ 1.02770 32 11 C 1S 1.11966 33 1PX 1.10414 34 1PY 1.08133 35 1PZ 1.05581 36 12 H 1S 0.87088 37 13 H 1S 0.86263 38 14 H 1S 0.84684 39 15 H 1S 0.83780 40 16 H 1S 0.84484 41 17 S 1S 1.85511 42 1PX 0.79652 43 1PY 0.75618 44 1PZ 1.19384 45 1D 0 0.30144 46 1D+1 0.05414 47 1D-1 0.08156 48 1D+2 0.01604 49 1D-2 0.04120 50 18 O 1S 1.86791 51 1PX 1.61773 52 1PY 1.52906 53 1PZ 1.61556 54 19 O 1S 1.75260 55 1PX 1.66149 56 1PY 1.72184 57 1PZ 1.52011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.327556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.786716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.029512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.962847 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.974491 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841301 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.841376 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864432 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.337476 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.360942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870878 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.862633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846840 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837801 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844844 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 5.096033 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630252 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.656039 Mulliken charges: 1 1 C -0.327556 2 C 0.213284 3 C -0.028031 4 C -0.029512 5 C 0.037153 6 C 0.025509 7 H 0.158699 8 H 0.158624 9 H 0.135568 10 C -0.337476 11 C -0.360942 12 H 0.129122 13 H 0.137367 14 H 0.153160 15 H 0.162199 16 H 0.155156 17 S 0.903967 18 O -0.630252 19 O -0.656039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.168932 2 C 0.348851 3 C -0.028031 4 C -0.029512 5 C 0.166275 6 C 0.162876 10 C -0.023621 11 C -0.045583 17 S 0.903967 18 O -0.630252 19 O -0.656039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7450 Y= 3.2757 Z= -0.0286 Tot= 3.7116 N-N= 3.664310922543D+02 E-N=-6.595356636118D+02 KE=-3.508391666749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.421562 -1.147943 2 O -1.112069 -1.085865 3 O -1.028956 -0.952175 4 O -1.018051 -1.021003 5 O -0.969374 -0.934524 6 O -0.885774 -0.878852 7 O -0.855949 -0.844496 8 O -0.823417 -0.741771 9 O -0.773046 -0.749068 10 O -0.698058 -0.658483 11 O -0.692407 -0.656099 12 O -0.654236 -0.585404 13 O -0.608346 -0.599714 14 O -0.581840 -0.561073 15 O -0.572394 -0.528376 16 O -0.547253 -0.477780 17 O -0.528945 -0.507861 18 O -0.522790 -0.502277 19 O -0.504675 -0.488243 20 O -0.494542 -0.459704 21 O -0.473792 -0.436724 22 O -0.454380 -0.423836 23 O -0.436247 -0.439489 24 O -0.425898 -0.427837 25 O -0.378515 -0.321937 26 O -0.356839 -0.378308 27 O -0.354099 -0.245412 28 O -0.312108 -0.299252 29 O -0.269284 -0.188453 30 V -0.008338 -0.246435 31 V -0.000251 -0.230769 32 V 0.033281 -0.177273 33 V 0.051542 -0.187698 34 V 0.061849 -0.241783 35 V 0.078367 -0.177382 36 V 0.122541 -0.213517 37 V 0.134813 -0.219378 38 V 0.143508 -0.229743 39 V 0.151620 -0.222366 40 V 0.154177 -0.157841 41 V 0.166875 -0.222460 42 V 0.182860 -0.267238 43 V 0.201337 -0.179076 44 V 0.208881 -0.205023 45 V 0.212523 -0.242178 46 V 0.213310 -0.221676 47 V 0.220817 -0.247213 48 V 0.222972 -0.244335 49 V 0.225233 -0.242332 50 V 0.231030 -0.208799 51 V 0.235721 -0.248530 52 V 0.247149 -0.256710 53 V 0.322402 -0.089949 54 V 0.337824 -0.120617 55 V 0.346561 -0.093604 56 V 0.372110 -0.090027 57 V 0.410867 0.004851 Total kinetic energy from orbitals=-3.508391666749D+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 -0.036849944 -0.031938332 -0.000982031 2 6 0.005476780 -0.005117624 -0.001620677 3 6 0.000009739 0.000907871 -0.000967993 4 6 -0.011135277 0.004448721 -0.005152711 5 6 -0.121648713 0.133022099 0.073517998 6 6 -0.036901914 -0.033149558 0.053031202 7 1 0.000160549 -0.000115252 0.000416737 8 1 -0.000133530 0.001872592 -0.000584387 9 1 0.000718778 0.000585035 0.000728714 10 6 -0.000781665 0.002021704 -0.000139901 11 6 0.001077192 0.001776015 -0.001032606 12 1 0.000155503 0.003804544 0.003873683 13 1 0.001443401 -0.000719351 0.000490876 14 1 -0.000741495 -0.000297858 0.000469778 15 1 -0.000451195 -0.000240819 0.000313144 16 1 -0.000068718 -0.000775974 0.000069384 17 16 0.035299418 0.324066808 -0.371222699 18 8 -0.057676327 -0.028331058 -0.130778646 19 8 0.222047419 -0.371819562 0.379570135 ------------------------------------------------------------------- Cartesian Forces: Max 0.379570135 RMS 0.106191069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.514750919 RMS 0.066526022 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01175 0.01238 0.01287 0.01760 Eigenvalues --- 0.01873 0.02066 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04699 0.04939 0.05216 0.06434 Eigenvalues --- 0.07937 0.08281 0.10596 0.11603 0.12525 Eigenvalues --- 0.14605 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18234 0.20736 0.21691 Eigenvalues --- 0.24998 0.25000 0.28276 0.28575 0.29749 Eigenvalues --- 0.30979 0.31957 0.32771 0.33190 0.33845 Eigenvalues --- 0.35628 0.35749 0.35867 0.35912 0.36007 Eigenvalues --- 0.36059 0.37362 0.51650 0.58270 0.58725 Eigenvalues --- 4.18222 RFO step: Lambda=-4.15028316D-01 EMin= 8.59363539D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.06363331 RMS(Int)= 0.00665674 Iteration 2 RMS(Cart)= 0.00721761 RMS(Int)= 0.00187574 Iteration 3 RMS(Cart)= 0.00014753 RMS(Int)= 0.00187295 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00187295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 0.03287 0.00000 0.02406 0.02293 2.88481 R2 2.53726 0.05797 0.00000 0.03025 0.02896 2.56622 R3 2.03989 -0.00192 0.00000 -0.00126 -0.00126 2.03863 R4 2.88504 0.00932 0.00000 0.00300 0.00335 2.88839 R5 2.09456 -0.00111 0.00000 -0.00076 -0.00076 2.09380 R6 2.72894 0.04744 0.00000 0.02835 0.02769 2.75663 R7 2.80503 0.00018 0.00000 -0.00225 -0.00184 2.80319 R8 2.51964 0.00049 0.00000 0.00025 0.00025 2.51989 R9 2.85332 0.00638 0.00000 0.00620 0.00616 2.85947 R10 2.52336 0.00108 0.00000 0.00055 0.00055 2.52391 R11 2.82114 0.07196 0.00000 0.04842 0.04842 2.86956 R12 2.08719 0.00514 0.00000 0.00351 0.00351 2.09070 R13 3.55100 0.16611 0.00000 0.13982 0.14095 3.69195 R14 2.04668 0.00100 0.00000 0.00066 0.00066 2.04734 R15 2.04290 -0.00024 0.00000 -0.00016 -0.00016 2.04274 R16 2.04476 -0.00057 0.00000 -0.00037 -0.00037 2.04439 R17 2.04070 -0.00018 0.00000 -0.00012 -0.00012 2.04058 R18 2.04220 0.00018 0.00000 0.00012 0.00012 2.04232 R19 3.21669 0.10081 0.00000 0.06860 0.06925 3.28594 R20 2.26767 0.51475 0.00000 0.05718 0.05718 2.32485 A1 2.00673 0.00595 0.00000 0.00682 0.00623 2.01296 A2 2.07739 -0.00337 0.00000 -0.00369 -0.00340 2.07399 A3 2.19876 -0.00246 0.00000 -0.00302 -0.00274 2.19602 A4 1.89815 -0.02794 0.00000 -0.02193 -0.02131 1.87684 A5 2.00214 0.00810 0.00000 0.00692 0.00622 2.00836 A6 1.86394 0.05774 0.00000 0.04970 0.04971 1.91365 A7 1.99542 0.00089 0.00000 -0.00299 -0.00293 1.99249 A8 1.89123 -0.01422 0.00000 -0.01093 -0.01157 1.87966 A9 1.80331 -0.01988 0.00000 -0.01649 -0.01636 1.78695 A10 1.96110 0.02422 0.00000 0.01405 0.01379 1.97488 A11 2.13025 -0.01115 0.00000 -0.00629 -0.00616 2.12409 A12 2.19184 -0.01307 0.00000 -0.00777 -0.00764 2.18420 A13 1.96100 0.00997 0.00000 0.00901 0.00833 1.96934 A14 2.18227 -0.00543 0.00000 -0.00483 -0.00449 2.17778 A15 2.13986 -0.00453 0.00000 -0.00417 -0.00383 2.13602 A16 1.92243 -0.02349 0.00000 -0.02015 -0.02004 1.90239 A17 1.97249 -0.00222 0.00000 -0.00601 -0.00531 1.96717 A18 1.81561 -0.00116 0.00000 -0.00182 -0.00233 1.81329 A19 1.98938 0.01801 0.00000 0.01876 0.01772 2.00710 A20 1.82949 0.00307 0.00000 0.00325 0.00426 1.83375 A21 1.92088 0.00483 0.00000 0.00517 0.00472 1.92560 A22 2.02635 -0.00837 0.00000 -0.00641 -0.00588 2.02047 A23 2.18555 0.00391 0.00000 0.00296 0.00269 2.18824 A24 2.07126 0.00447 0.00000 0.00348 0.00321 2.07447 A25 2.15652 -0.00060 0.00000 -0.00053 -0.00053 2.15599 A26 2.15355 0.00064 0.00000 0.00057 0.00057 2.15411 A27 1.97305 -0.00003 0.00000 -0.00003 -0.00003 1.97302 A28 2.15739 0.00048 0.00000 0.00043 0.00043 2.15781 A29 2.15409 -0.00029 0.00000 -0.00025 -0.00025 2.15384 A30 1.97157 -0.00018 0.00000 -0.00015 -0.00016 1.97142 A31 1.69180 -0.01189 0.00000 -0.01278 -0.01458 1.67721 A32 0.97742 0.24332 0.00000 0.22392 0.22628 1.20370 A33 1.39357 0.02882 0.00000 0.04266 0.05845 1.45202 A34 2.03435 -0.00824 0.00000 -0.00346 -0.00290 2.03145 D1 -0.92811 0.00202 0.00000 -0.00082 -0.00081 -0.92893 D2 3.09595 0.01862 0.00000 0.01682 0.01658 3.11253 D3 1.10940 0.00187 0.00000 0.00167 0.00066 1.11006 D4 2.23886 -0.00266 0.00000 -0.00523 -0.00494 2.23392 D5 -0.02026 0.01394 0.00000 0.01241 0.01245 -0.00781 D6 -2.00682 -0.00281 0.00000 -0.00274 -0.00347 -2.01028 D7 0.03625 -0.00185 0.00000 -0.00447 -0.00450 0.03175 D8 -3.11223 0.00019 0.00000 -0.00045 -0.00018 -3.11240 D9 -3.13276 0.00321 0.00000 0.00030 -0.00004 -3.13280 D10 0.00194 0.00524 0.00000 0.00432 0.00429 0.00623 D11 0.87951 0.01822 0.00000 0.01539 0.01548 0.89500 D12 -2.26510 0.01590 0.00000 0.01366 0.01382 -2.25128 D13 -3.14084 0.00576 0.00000 0.00336 0.00345 -3.13739 D14 -0.00227 0.00344 0.00000 0.00163 0.00179 -0.00048 D15 -1.14046 -0.02756 0.00000 -0.02585 -0.02563 -1.16609 D16 1.99811 -0.02989 0.00000 -0.02758 -0.02730 1.97081 D17 -1.04270 0.05271 0.00000 0.05096 0.04981 -0.99289 D18 0.99940 0.04320 0.00000 0.04592 0.04492 1.04433 D19 3.12252 0.02673 0.00000 0.02834 0.02771 -3.13295 D20 -0.00171 -0.00989 0.00000 -0.00984 -0.00946 -0.01117 D21 3.12868 -0.00877 0.00000 -0.00866 -0.00821 3.12047 D22 -3.14015 -0.00747 0.00000 -0.00804 -0.00773 3.13530 D23 -0.00976 -0.00636 0.00000 -0.00686 -0.00649 -0.01625 D24 -0.00799 0.00153 0.00000 0.00124 0.00119 -0.00680 D25 -3.13620 0.00092 0.00000 0.00054 0.00049 -3.13571 D26 3.13016 -0.00105 0.00000 -0.00069 -0.00064 3.12952 D27 0.00195 -0.00166 0.00000 -0.00138 -0.00134 0.00061 D28 -0.87328 -0.00036 0.00000 -0.00060 -0.00080 -0.87409 D29 -3.12081 -0.00327 0.00000 -0.00424 -0.00383 -3.12464 D30 1.07924 -0.00720 0.00000 -0.00618 -0.00528 1.07396 D31 2.27919 -0.00143 0.00000 -0.00173 -0.00200 2.27719 D32 0.03167 -0.00434 0.00000 -0.00538 -0.00503 0.02664 D33 -2.05147 -0.00828 0.00000 -0.00732 -0.00648 -2.05795 D34 -3.13192 -0.00138 0.00000 -0.00152 -0.00155 -3.13346 D35 -0.00925 -0.00017 0.00000 -0.00013 -0.00016 -0.00940 D36 -0.00262 -0.00007 0.00000 -0.00015 -0.00012 -0.00274 D37 3.12005 0.00114 0.00000 0.00124 0.00127 3.12133 D38 0.88558 0.00258 0.00000 0.00458 0.00495 0.89054 D39 -2.24959 0.00068 0.00000 0.00084 0.00093 -2.24867 D40 3.12388 -0.00582 0.00000 -0.00553 -0.00514 3.11874 D41 -0.01130 -0.00772 0.00000 -0.00927 -0.00917 -0.02047 D42 -1.05793 0.01242 0.00000 0.01367 0.01403 -1.04390 D43 2.09008 0.01052 0.00000 0.00993 0.01001 2.10008 D44 -1.08086 0.05011 0.00000 0.04469 0.04243 -1.03843 D45 -2.35092 -0.07670 0.00000 -0.09358 -0.08874 -2.43966 D46 0.93814 0.02479 0.00000 0.02287 0.02094 0.95908 D47 -0.33192 -0.10202 0.00000 -0.11540 -0.11023 -0.44215 D48 3.08440 0.05091 0.00000 0.05019 0.04765 3.13205 D49 1.81434 -0.07589 0.00000 -0.08808 -0.08353 1.73082 D50 0.06206 -0.06371 0.00000 -0.05785 -0.05573 0.00632 D51 0.99680 0.20480 0.00000 0.19440 0.19457 1.19137 Item Value Threshold Converged? Maximum Force 0.514751 0.000450 NO RMS Force 0.066526 0.000300 NO Maximum Displacement 0.587848 0.001800 NO RMS Displacement 0.067550 0.001200 NO Predicted change in Energy=-1.928818D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031414 1.837371 0.011417 2 6 0 -0.263310 2.347226 -1.396996 3 6 0 -1.178828 3.563940 -1.264104 4 6 0 -0.664892 4.579421 -0.312736 5 6 0 0.645948 4.175319 0.326074 6 6 0 0.513964 2.766266 0.876530 7 1 0 -2.658708 2.913333 -2.651799 8 1 0 -0.134515 0.794595 0.232516 9 1 0 -0.629440 1.579587 -2.107151 10 6 0 -2.314014 3.665648 -1.956308 11 6 0 -1.266566 5.739855 -0.038515 12 1 0 1.018712 4.926265 1.047973 13 1 0 0.800986 2.577247 1.903982 14 1 0 -0.871824 6.469567 0.652667 15 1 0 -2.193082 6.052991 -0.498437 16 1 0 -2.979576 4.515779 -1.887799 17 16 0 1.874913 4.017401 -1.184437 18 8 0 0.975248 2.790966 -2.027077 19 8 0 2.059439 3.114998 -0.368866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526578 0.000000 3 C 2.464280 1.528472 0.000000 4 C 2.847587 2.513878 1.483385 0.000000 5 C 2.437758 2.671637 2.496449 1.513169 0.000000 6 C 1.357984 2.438989 2.843263 2.468114 1.518504 7 H 3.935374 2.762777 2.130500 3.496050 4.623969 8 H 1.078796 2.254454 3.316585 3.860506 3.470904 9 H 2.234169 1.107990 2.224907 3.495738 3.779554 10 C 3.565890 2.501291 1.333469 2.501182 3.772321 11 C 4.112983 3.789713 2.498875 1.335596 2.497680 12 H 3.404478 3.777949 3.468547 2.192340 1.106350 13 H 2.172891 3.475929 3.863935 3.327362 2.251147 14 H 4.762802 4.643824 3.494415 2.132482 2.770175 15 H 4.793723 4.273654 2.794697 2.131023 3.502222 16 H 4.454991 3.510215 2.130184 2.800470 4.261639 17 S 3.095332 2.721519 3.088253 2.743417 1.953698 18 O 2.440415 1.458745 2.412398 2.971127 2.749944 19 O 2.426897 2.653618 3.389598 3.093487 1.898731 6 7 8 9 10 6 C 0.000000 7 H 4.747271 0.000000 8 H 2.173192 4.379484 0.000000 9 H 3.408509 2.488664 2.516983 0.000000 10 C 4.102599 1.080972 4.217122 2.685554 0.000000 11 C 3.584666 4.093476 5.080413 4.689672 3.012875 12 H 2.224806 5.591389 4.366418 4.885844 4.660679 13 H 1.083405 5.730407 2.616640 4.373857 5.078354 14 H 3.960425 5.172935 5.738071 5.620254 4.092508 15 H 4.474505 3.835522 5.694095 5.004426 2.799896 16 H 4.786139 1.804019 5.141723 3.767291 1.081844 17 S 2.768593 4.891404 4.053645 3.614709 4.273947 18 O 2.940124 3.689294 3.212917 2.012182 3.404310 19 O 2.015222 5.245318 3.249518 3.550942 4.685112 11 12 13 14 15 11 C 0.000000 12 H 2.657984 0.000000 13 H 4.248547 2.509590 0.000000 14 H 1.079830 2.472281 4.417492 0.000000 15 H 1.080748 3.738518 5.178499 1.801194 0.000000 16 H 2.802252 4.977305 5.694572 3.835867 2.216285 17 S 3.761499 2.557883 3.572911 4.114928 4.600305 18 O 4.204290 3.743972 3.940719 4.911701 4.797485 19 O 4.249860 2.524130 2.653058 4.570445 5.170350 16 17 18 19 16 H 0.000000 17 S 4.930432 0.000000 18 O 4.316829 1.738845 0.000000 19 O 5.446192 1.230258 2.007518 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443152 -1.111687 1.456662 2 6 0 -0.166294 -1.456916 0.100258 3 6 0 -1.389304 -0.561489 -0.096420 4 6 0 -1.101104 0.876548 0.125892 5 6 0 0.338783 1.133796 0.513487 6 6 0 0.717871 0.203735 1.652405 7 1 0 -2.755033 -2.115515 -0.605160 8 1 0 0.636335 -1.908232 2.158087 9 1 0 -0.361943 -2.534763 -0.065897 10 6 0 -2.576670 -1.062376 -0.439074 11 6 0 -1.993318 1.861607 -0.006132 12 1 0 0.547300 2.204970 0.695469 13 1 0 1.173832 0.623838 2.540875 14 1 0 -1.761306 2.904071 0.153462 15 1 0 -3.020588 1.698587 -0.299655 16 1 0 -3.458610 -0.454416 -0.590579 17 16 0 1.359947 0.495349 -1.024871 18 8 0 0.786653 -1.144957 -0.959228 19 8 0 1.913616 0.189527 0.030335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6312376 1.0948826 0.9674547 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 360.4990875294 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.002634 0.013434 0.002860 Ang= 1.60 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) = 0.180866342718 A.U. after 19 cycles NFock= 18 Conv=0.75D-08 -V/T= 1.0052 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 -0.005072650 0.009139026 0.002042304 2 6 0.012712227 0.001108837 0.004819350 3 6 0.000803178 0.000331629 -0.002156911 4 6 0.003298301 -0.001606919 0.005391617 5 6 -0.084263082 0.072676939 0.023100141 6 6 -0.016441241 -0.004327270 -0.005227545 7 1 -0.000025929 -0.000080921 0.000381654 8 1 0.000561720 0.002007585 -0.000564399 9 1 0.000993573 -0.000168266 0.001763462 10 6 -0.000897658 0.001033947 -0.001005662 11 6 -0.000487165 0.003392013 -0.002337844 12 1 -0.000687741 -0.005800812 -0.001178716 13 1 0.000471908 0.001320331 -0.003032378 14 1 -0.000872050 -0.001005349 0.000386003 15 1 0.000221162 -0.000006929 0.000554518 16 1 -0.000173034 -0.000617478 0.000259967 17 16 -0.097247452 0.214782197 -0.193349786 18 8 -0.051331392 -0.000877694 -0.068310007 19 8 0.238437325 -0.291300866 0.238464232 ------------------------------------------------------------------- Cartesian Forces: Max 0.291300866 RMS 0.074044362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.407518417 RMS 0.049471362 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.86D-01 DEPred=-1.93D-01 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 5.0454D-01 1.2474D+00 Trust test= 9.62D-01 RLast= 4.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.01177 0.01255 0.01287 0.01766 Eigenvalues --- 0.01913 0.02068 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.05003 0.05218 0.05325 0.07551 Eigenvalues --- 0.08083 0.08331 0.10188 0.10834 0.12574 Eigenvalues --- 0.15201 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18674 0.20300 0.24993 Eigenvalues --- 0.24999 0.25714 0.28438 0.28683 0.29752 Eigenvalues --- 0.31450 0.32553 0.32770 0.33188 0.35618 Eigenvalues --- 0.35749 0.35867 0.35912 0.36007 0.36058 Eigenvalues --- 0.37088 0.47987 0.58262 0.58723 0.72165 Eigenvalues --- 2.80773 RFO step: Lambda=-1.07256321D-01 EMin= 8.57759232D-03 Quartic linear search produced a step of 0.75419. Iteration 1 RMS(Cart)= 0.08092247 RMS(Int)= 0.02534492 Iteration 2 RMS(Cart)= 0.04011244 RMS(Int)= 0.00514754 Iteration 3 RMS(Cart)= 0.00357771 RMS(Int)= 0.00344807 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00344807 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88481 0.00047 0.01730 -0.04884 -0.03220 2.85262 R2 2.56622 0.00727 0.02184 -0.03426 -0.01442 2.55180 R3 2.03863 -0.00214 -0.00095 -0.00448 -0.00543 2.03320 R4 2.88839 0.00254 0.00253 -0.00673 -0.00311 2.88529 R5 2.09380 -0.00134 -0.00057 -0.00311 -0.00368 2.09012 R6 2.75663 0.00485 0.02088 -0.04767 -0.02606 2.73057 R7 2.80319 -0.00383 -0.00139 -0.01787 -0.01835 2.78484 R8 2.51989 0.00115 0.00019 0.00229 0.00248 2.52237 R9 2.85947 -0.00837 0.00464 -0.04869 -0.04444 2.81503 R10 2.52391 0.00229 0.00042 0.00452 0.00494 2.52885 R11 2.86956 0.00408 0.03652 -0.12081 -0.08538 2.78418 R12 2.09070 -0.00494 0.00265 -0.02754 -0.02489 2.06580 R13 3.69195 0.06562 0.10631 -0.14320 -0.03711 3.65484 R14 2.04734 -0.00298 0.00050 -0.01220 -0.01170 2.03563 R15 2.04274 -0.00018 -0.00012 -0.00026 -0.00037 2.04237 R16 2.04439 -0.00036 -0.00028 -0.00037 -0.00065 2.04374 R17 2.04058 -0.00075 -0.00009 -0.00236 -0.00245 2.03813 R18 2.04232 -0.00043 0.00009 -0.00181 -0.00171 2.04060 R19 3.28594 0.04399 0.05223 -0.00459 0.04890 3.33484 R20 2.32485 0.40752 0.04312 0.12926 0.17239 2.49724 A1 2.01296 0.00336 0.00470 0.00551 0.00904 2.02200 A2 2.07399 -0.00179 -0.00256 -0.00191 -0.00400 2.06999 A3 2.19602 -0.00147 -0.00207 -0.00323 -0.00482 2.19119 A4 1.87684 -0.01379 -0.01607 0.01825 0.00388 1.88072 A5 2.00836 0.00916 0.00469 0.02815 0.03131 2.03967 A6 1.91365 0.02250 0.03749 -0.07604 -0.03877 1.87487 A7 1.99249 -0.00255 -0.00221 -0.00236 -0.00449 1.98800 A8 1.87966 -0.00291 -0.00873 0.01831 0.00670 1.88636 A9 1.78695 -0.01084 -0.01234 0.00722 -0.00316 1.78379 A10 1.97488 0.00983 0.01040 0.00262 0.01150 1.98638 A11 2.12409 -0.00483 -0.00464 -0.00318 -0.00706 2.11703 A12 2.18420 -0.00501 -0.00576 0.00055 -0.00446 2.17974 A13 1.96934 0.00191 0.00629 -0.00732 -0.00401 1.96533 A14 2.17778 -0.00221 -0.00338 -0.00110 -0.00301 2.17477 A15 2.13602 0.00031 -0.00289 0.00844 0.00703 2.14306 A16 1.90239 -0.00694 -0.01512 0.04932 0.03810 1.94048 A17 1.96717 -0.00437 -0.00401 0.00412 0.00002 1.96719 A18 1.81329 0.01242 -0.00176 0.09749 0.09425 1.90753 A19 2.00710 0.01027 0.01336 -0.01620 -0.00655 2.00054 A20 1.83375 -0.01454 0.00322 -0.12627 -0.12561 1.70814 A21 1.92560 0.00279 0.00356 -0.00587 -0.00376 1.92184 A22 2.02047 0.00281 -0.00443 0.01605 0.01021 2.03069 A23 2.18824 -0.00032 0.00203 -0.00034 0.00232 2.19056 A24 2.07447 -0.00249 0.00242 -0.01577 -0.01279 2.06168 A25 2.15599 -0.00027 -0.00040 0.00053 0.00013 2.15612 A26 2.15411 0.00034 0.00043 -0.00022 0.00021 2.15432 A27 1.97302 -0.00006 -0.00002 -0.00028 -0.00030 1.97272 A28 2.15781 -0.00017 0.00032 -0.00277 -0.00245 2.15536 A29 2.15384 0.00039 -0.00019 0.00345 0.00325 2.15710 A30 1.97142 -0.00021 -0.00012 -0.00062 -0.00074 1.97067 A31 1.67721 -0.00600 -0.01100 0.01856 0.00044 1.67765 A32 1.20370 0.19178 0.17066 0.27151 0.44574 1.64944 A33 1.45202 0.04814 0.04408 0.03195 0.10143 1.55345 A34 2.03145 -0.00725 -0.00218 -0.01887 -0.02732 2.00413 D1 -0.92893 0.00475 -0.00061 0.04240 0.04134 -0.88759 D2 3.11253 0.01279 0.01251 0.00829 0.01885 3.13139 D3 1.11006 0.00560 0.00050 0.03373 0.03102 1.14107 D4 2.23392 -0.00028 -0.00373 0.02456 0.02193 2.25585 D5 -0.00781 0.00776 0.00939 -0.00954 -0.00056 -0.00836 D6 -2.01028 0.00056 -0.00262 0.01590 0.01161 -1.99868 D7 0.03175 -0.00157 -0.00339 0.00165 -0.00121 0.03054 D8 -3.11240 -0.00227 -0.00013 -0.02530 -0.02350 -3.13591 D9 -3.13280 0.00387 -0.00003 0.02095 0.01976 -3.11304 D10 0.00623 0.00317 0.00323 -0.00600 -0.00253 0.00370 D11 0.89500 0.00437 0.01168 -0.04211 -0.03018 0.86482 D12 -2.25128 0.00325 0.01042 -0.04385 -0.03357 -2.28485 D13 -3.13739 0.00319 0.00260 0.00896 0.01189 -3.12550 D14 -0.00048 0.00207 0.00135 0.00722 0.00850 0.00802 D15 -1.16609 -0.01322 -0.01933 0.02790 0.00978 -1.15631 D16 1.97081 -0.01434 -0.02059 0.02616 0.00639 1.97720 D17 -0.99289 0.04191 0.03757 0.09278 0.12746 -0.86542 D18 1.04433 0.03595 0.03388 0.08393 0.11520 1.15952 D19 -3.13295 0.02631 0.02090 0.09300 0.11146 -3.02150 D20 -0.01117 -0.00734 -0.00713 -0.01198 -0.01936 -0.03053 D21 3.12047 -0.00607 -0.00619 -0.01005 -0.01666 3.10381 D22 3.13530 -0.00618 -0.00583 -0.01016 -0.01583 3.11947 D23 -0.01625 -0.00491 -0.00489 -0.00823 -0.01312 -0.02937 D24 -0.00680 0.00089 0.00090 0.00225 0.00335 -0.00345 D25 -3.13571 0.00013 0.00037 -0.00147 -0.00089 -3.13660 D26 3.12952 -0.00033 -0.00048 0.00030 -0.00039 3.12914 D27 0.00061 -0.00108 -0.00101 -0.00342 -0.00463 -0.00402 D28 -0.87409 0.00461 -0.00061 0.03819 0.03731 -0.83678 D29 -3.12464 -0.00003 -0.00289 0.01636 0.01397 -3.11067 D30 1.07396 -0.00881 -0.00398 -0.03918 -0.04444 1.02952 D31 2.27719 0.00340 -0.00151 0.03638 0.03473 2.31191 D32 0.02664 -0.00125 -0.00379 0.01454 0.01139 0.03803 D33 -2.05795 -0.01003 -0.00489 -0.04100 -0.04702 -2.10497 D34 -3.13346 -0.00169 -0.00117 -0.00649 -0.00756 -3.14102 D35 -0.00940 -0.00044 -0.00012 -0.00225 -0.00228 -0.01168 D36 -0.00274 -0.00029 -0.00009 -0.00448 -0.00466 -0.00740 D37 3.12133 0.00095 0.00096 -0.00024 0.00062 3.12195 D38 0.89054 0.00173 0.00374 -0.02682 -0.02278 0.86775 D39 -2.24867 0.00237 0.00070 -0.00175 -0.00223 -2.25090 D40 3.11874 -0.00198 -0.00388 0.00806 0.00535 3.12408 D41 -0.02047 -0.00133 -0.00691 0.03313 0.02590 0.00543 D42 -1.04390 -0.00265 0.01058 -0.09894 -0.08300 -1.12690 D43 2.10008 -0.00200 0.00755 -0.07387 -0.06245 2.03764 D44 -1.03843 0.03720 0.03200 0.10957 0.13974 -0.89869 D45 -2.43966 -0.05092 -0.06693 0.03517 -0.02078 -2.46044 D46 0.95908 0.02885 0.01579 0.15424 0.16289 1.12197 D47 -0.44215 -0.05927 -0.08313 0.07985 0.00237 -0.43978 D48 3.13205 0.03371 0.03593 0.05102 0.08262 -3.06851 D49 1.73082 -0.05440 -0.06299 -0.02337 -0.07790 1.65292 D50 0.00632 -0.05041 -0.04203 -0.13895 -0.17704 -0.17072 D51 1.19137 0.15418 0.14674 0.14011 0.28595 1.47732 Item Value Threshold Converged? Maximum Force 0.407518 0.000450 NO RMS Force 0.049471 0.000300 NO Maximum Displacement 0.738878 0.001800 NO RMS Displacement 0.102632 0.001200 NO Predicted change in Energy=-1.984792D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053797 1.877928 -0.011852 2 6 0 -0.286299 2.366756 -1.398970 3 6 0 -1.202989 3.579103 -1.253727 4 6 0 -0.702220 4.593952 -0.309781 5 6 0 0.580199 4.193861 0.333950 6 6 0 0.510718 2.814484 0.846952 7 1 0 -2.681792 2.921562 -2.640979 8 1 0 -0.080587 0.834582 0.213941 9 1 0 -0.652733 1.611538 -2.119181 10 6 0 -2.340616 3.675006 -1.945284 11 6 0 -1.311180 5.757077 -0.050722 12 1 0 0.937412 4.931422 1.057440 13 1 0 0.802866 2.637319 1.868541 14 1 0 -0.928006 6.487733 0.643940 15 1 0 -2.231392 6.067798 -0.522652 16 1 0 -3.012778 4.519136 -1.872598 17 16 0 1.917132 3.901114 -1.032614 18 8 0 0.943898 2.806169 -2.016563 19 8 0 2.450436 2.851233 -0.432906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509541 0.000000 3 C 2.452705 1.526828 0.000000 4 C 2.834979 2.513906 1.473676 0.000000 5 C 2.400046 2.663108 2.465442 1.489651 0.000000 6 C 1.350354 2.424842 2.816787 2.444536 1.473323 7 H 3.935089 2.754774 2.131592 3.485696 4.594511 8 H 1.075924 2.234134 3.308509 3.846241 3.425754 9 H 2.238522 1.106043 2.218807 3.488720 3.769132 10 C 3.563826 2.496035 1.334781 2.490717 3.741025 11 C 4.112477 3.789780 2.490481 1.338209 2.483733 12 H 3.353802 3.756186 3.428057 2.161382 1.093177 13 H 2.161864 3.454868 3.828704 3.292231 2.197129 14 H 4.758603 4.644106 3.483803 2.132363 2.762721 15 H 4.799793 4.271888 2.790284 2.134456 3.485749 16 H 4.454462 3.505817 2.131196 2.790461 4.228964 17 S 2.933812 2.709904 3.144478 2.804197 1.934060 18 O 2.381759 1.444953 2.405924 2.969676 2.753702 19 O 2.620780 2.942400 3.814585 3.604368 2.426624 6 7 8 9 10 6 C 0.000000 7 H 4.729614 0.000000 8 H 2.161100 4.390025 0.000000 9 H 3.405677 2.470934 2.524771 0.000000 10 C 4.082546 1.080774 4.223504 2.671533 0.000000 11 C 3.575470 4.077764 5.080882 4.679484 2.997353 12 H 2.169747 5.551259 4.304870 4.862212 4.619567 13 H 1.077211 5.706085 2.601547 4.367255 5.050102 14 H 3.950177 5.155971 5.732463 5.611407 4.075657 15 H 4.469791 3.819552 5.705705 4.989922 2.785905 16 H 4.766216 1.803387 5.150468 3.752964 1.081499 17 S 2.586799 4.969554 3.866315 3.609292 4.360334 18 O 2.896106 3.680874 3.148312 1.996723 3.398233 19 O 2.324197 5.587512 3.300207 3.742996 5.091175 11 12 13 14 15 11 C 0.000000 12 H 2.639298 0.000000 13 H 4.229143 2.436985 0.000000 14 H 1.078534 2.464320 4.395595 0.000000 15 H 1.079840 3.718785 5.166499 1.798916 0.000000 16 H 2.783373 4.935494 5.665377 3.815051 2.198016 17 S 3.851066 2.527788 3.354916 4.194788 4.707955 18 O 4.202114 3.737142 3.891328 4.912862 4.790872 19 O 4.768621 2.972803 2.838468 5.079134 5.681008 16 17 18 19 16 H 0.000000 17 S 5.039002 0.000000 18 O 4.313961 1.764722 0.000000 19 O 5.890782 1.321481 2.186243 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454663 -0.992489 1.437339 2 6 0 -0.187604 -1.437245 0.145675 3 6 0 -1.434911 -0.584015 -0.072104 4 6 0 -1.198595 0.863281 0.073535 5 6 0 0.208930 1.179075 0.445298 6 6 0 0.666450 0.335220 1.563002 7 1 0 -2.756695 -2.203931 -0.487372 8 1 0 0.705497 -1.738133 2.171308 9 1 0 -0.359696 -2.522667 0.020881 10 6 0 -2.610449 -1.139013 -0.374972 11 6 0 -2.128557 1.807595 -0.111522 12 1 0 0.378711 2.250044 0.583993 13 1 0 1.117021 0.819231 2.413357 14 1 0 -1.935518 2.862889 -0.000503 15 1 0 -3.147633 1.594513 -0.398115 16 1 0 -3.513888 -0.568077 -0.540718 17 16 0 1.399228 0.487439 -0.913163 18 8 0 0.743523 -1.150922 -0.921524 19 8 0 2.319601 0.090004 -0.052192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7252397 1.0307659 0.8982268 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 356.5843771967 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.022448 0.004027 -0.008438 Ang= 2.79 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) = 0.230260425975E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0007 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 -0.005607056 0.000279262 0.007595531 2 6 0.010091584 0.003913425 -0.001023533 3 6 -0.006224790 -0.002458239 -0.008912996 4 6 -0.000714807 0.006657432 -0.002601802 5 6 0.005544835 0.021511586 -0.009748734 6 6 -0.018593840 -0.017370058 0.008221105 7 1 -0.000056045 -0.000188294 0.000103076 8 1 0.001877658 -0.001915668 0.000342050 9 1 -0.000890563 -0.002508362 0.001910333 10 6 -0.000619967 0.000443406 -0.000504556 11 6 0.001493826 0.000937422 -0.001212363 12 1 0.002764904 0.002757674 0.003447904 13 1 0.002114935 -0.003026695 0.002320346 14 1 -0.000320879 -0.000016065 0.000492184 15 1 -0.000363659 -0.000459476 0.000559037 16 1 -0.000316795 -0.000286454 0.000097442 17 16 -0.103637627 0.098990102 -0.067751321 18 8 -0.019941948 0.020727385 -0.020574233 19 8 0.133400235 -0.127988383 0.087240529 ------------------------------------------------------------------- Cartesian Forces: Max 0.133400235 RMS 0.035025273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195110042 RMS 0.021455469 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.58D-01 DEPred=-1.98D-01 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 8.4853D-01 2.1773D+00 Trust test= 7.95D-01 RLast= 7.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.01183 0.01271 0.01305 0.01763 Eigenvalues --- 0.01930 0.02107 0.02945 0.02945 0.02971 Eigenvalues --- 0.02971 0.04768 0.04875 0.05926 0.07732 Eigenvalues --- 0.08025 0.08587 0.10668 0.11584 0.14296 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.18016 0.19230 0.22086 0.24998 Eigenvalues --- 0.25001 0.28382 0.28556 0.29145 0.31150 Eigenvalues --- 0.32480 0.32767 0.33090 0.34963 0.35749 Eigenvalues --- 0.35843 0.35868 0.35913 0.36009 0.36153 Eigenvalues --- 0.37376 0.48787 0.58266 0.58721 0.77415 Eigenvalues --- 1.78717 RFO step: Lambda=-3.55136624D-02 EMin= 8.52709913D-03 Quartic linear search produced a step of 0.65180. Iteration 1 RMS(Cart)= 0.07840145 RMS(Int)= 0.01124478 Iteration 2 RMS(Cart)= 0.01135122 RMS(Int)= 0.00207600 Iteration 3 RMS(Cart)= 0.00042899 RMS(Int)= 0.00204250 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00204250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85262 0.01031 -0.02098 0.03365 0.01376 2.86638 R2 2.55180 0.00179 -0.00940 -0.00868 -0.01855 2.53325 R3 2.03320 0.00169 -0.00354 0.00912 0.00558 2.03878 R4 2.88529 -0.00111 -0.00203 -0.00911 -0.01182 2.87346 R5 2.09012 0.00076 -0.00240 0.00484 0.00244 2.09256 R6 2.73057 0.00171 -0.01699 -0.00419 -0.02059 2.70997 R7 2.78484 0.00093 -0.01196 0.01811 0.00514 2.78999 R8 2.52237 0.00100 0.00162 0.00198 0.00359 2.52596 R9 2.81503 0.00636 -0.02897 0.04118 0.01210 2.82713 R10 2.52885 0.00000 0.00322 -0.00135 0.00187 2.53072 R11 2.78418 0.02183 -0.05565 0.06879 0.01163 2.79581 R12 2.06580 0.00505 -0.01623 0.02438 0.00816 2.07396 R13 3.65484 0.00773 -0.02419 -0.15032 -0.17395 3.48089 R14 2.03563 0.00327 -0.00763 0.01554 0.00791 2.04354 R15 2.04237 0.00008 -0.00024 0.00054 0.00030 2.04267 R16 2.04374 -0.00002 -0.00042 0.00034 -0.00008 2.04366 R17 2.03813 0.00019 -0.00160 0.00138 -0.00022 2.03792 R18 2.04060 -0.00007 -0.00112 -0.00003 -0.00115 2.03945 R19 3.33484 0.00933 0.03187 -0.02793 0.00511 3.33995 R20 2.49724 0.19511 0.11236 0.03539 0.14775 2.64498 A1 2.02200 0.00083 0.00589 -0.00446 0.00078 2.02278 A2 2.06999 0.00022 -0.00260 0.00823 0.00576 2.07576 A3 2.19119 -0.00106 -0.00314 -0.00383 -0.00690 2.18430 A4 1.88072 0.00177 0.00253 0.03294 0.03741 1.91813 A5 2.03967 -0.00167 0.02041 -0.03105 -0.01195 2.02772 A6 1.87487 0.00990 -0.02527 0.02292 -0.00330 1.87158 A7 1.98800 -0.00303 -0.00293 0.00204 -0.00127 1.98673 A8 1.88636 -0.00748 0.00437 -0.06019 -0.05842 1.82794 A9 1.78379 0.00066 -0.00206 0.02878 0.02967 1.81347 A10 1.98638 -0.00260 0.00749 -0.04418 -0.03920 1.94718 A11 2.11703 0.00099 -0.00460 0.01956 0.01616 2.13319 A12 2.17974 0.00160 -0.00290 0.02449 0.02271 2.20246 A13 1.96533 0.00362 -0.00261 0.01231 0.00816 1.97350 A14 2.17477 -0.00133 -0.00196 -0.00213 -0.00336 2.17141 A15 2.14306 -0.00229 0.00459 -0.01010 -0.00480 2.13826 A16 1.94048 -0.00418 0.02483 -0.00005 0.02810 1.96858 A17 1.96719 -0.00201 0.00001 -0.00945 -0.01056 1.95663 A18 1.90753 -0.00177 0.06143 -0.00650 0.05447 1.96200 A19 2.00054 0.00440 -0.00427 0.00301 -0.00311 1.99744 A20 1.70814 0.00547 -0.08187 0.05916 -0.02767 1.68047 A21 1.92184 -0.00120 -0.00245 -0.03980 -0.04204 1.87980 A22 2.03069 -0.00488 0.00666 -0.03039 -0.02696 2.00373 A23 2.19056 0.00014 0.00151 -0.00401 -0.00128 2.18929 A24 2.06168 0.00481 -0.00833 0.03549 0.02839 2.09007 A25 2.15612 -0.00028 0.00008 -0.00138 -0.00132 2.15480 A26 2.15432 0.00040 0.00013 0.00232 0.00244 2.15676 A27 1.97272 -0.00012 -0.00020 -0.00088 -0.00110 1.97162 A28 2.15536 0.00027 -0.00160 0.00191 0.00023 2.15558 A29 2.15710 -0.00024 0.00212 -0.00194 0.00010 2.15720 A30 1.97067 -0.00002 -0.00048 0.00023 -0.00034 1.97034 A31 1.67765 -0.00466 0.00029 -0.02898 -0.03838 1.63927 A32 1.64944 0.05023 0.29053 -0.03360 0.25722 1.90666 A33 1.55345 0.03366 0.06611 0.20345 0.26951 1.82296 A34 2.00413 0.00199 -0.01781 0.03987 0.01113 2.01527 D1 -0.88759 -0.00192 0.02694 -0.02137 0.00495 -0.88264 D2 3.13139 0.00208 0.01229 -0.02870 -0.01820 3.11319 D3 1.14107 -0.00468 0.02022 -0.06311 -0.04633 1.09475 D4 2.25585 -0.00140 0.01429 0.01515 0.03024 2.28608 D5 -0.00836 0.00260 -0.00036 0.00782 0.00709 -0.00128 D6 -1.99868 -0.00416 0.00757 -0.02660 -0.02104 -2.01972 D7 0.03054 -0.00441 -0.00079 -0.03513 -0.03590 -0.00536 D8 -3.13591 -0.00056 -0.01532 0.01840 0.00424 -3.13167 D9 -3.11304 -0.00496 0.01288 -0.07452 -0.06295 3.10720 D10 0.00370 -0.00112 -0.00165 -0.02099 -0.02281 -0.01911 D11 0.86482 0.00503 -0.01967 0.04410 0.02503 0.88985 D12 -2.28485 0.00423 -0.02188 0.02797 0.00601 -2.27884 D13 -3.12550 0.00182 0.00775 0.03212 0.04100 -3.08450 D14 0.00802 0.00102 0.00554 0.01599 0.02198 0.03000 D15 -1.15631 -0.00363 0.00638 0.03113 0.04083 -1.11548 D16 1.97720 -0.00443 0.00417 0.01500 0.02181 1.99901 D17 -0.86542 0.01258 0.08308 0.06695 0.14863 -0.71679 D18 1.15952 0.01595 0.07508 0.08667 0.16133 1.32085 D19 -3.02150 0.00952 0.07265 0.07691 0.14836 -2.87314 D20 -0.03053 -0.00144 -0.01262 -0.02892 -0.04128 -0.07181 D21 3.10381 -0.00153 -0.01086 -0.01606 -0.02758 3.07623 D22 3.11947 -0.00059 -0.01032 -0.01208 -0.02128 3.09819 D23 -0.02937 -0.00068 -0.00855 0.00079 -0.00758 -0.03695 D24 -0.00345 0.00062 0.00219 0.01194 0.01485 0.01140 D25 -3.13660 0.00015 -0.00058 0.00341 0.00355 -3.13305 D26 3.12914 -0.00030 -0.00025 -0.00639 -0.00737 3.12177 D27 -0.00402 -0.00076 -0.00302 -0.01492 -0.01867 -0.02268 D28 -0.83678 -0.00171 0.02432 -0.00082 0.02272 -0.81406 D29 -3.11067 -0.00241 0.00911 0.00321 0.01142 -3.09924 D30 1.02952 0.00179 -0.02896 0.06545 0.03372 1.06325 D31 2.31191 -0.00163 0.02263 -0.01345 0.00931 2.32122 D32 0.03803 -0.00232 0.00742 -0.00942 -0.00199 0.03604 D33 -2.10497 0.00188 -0.03065 0.05281 0.02031 -2.08466 D34 -3.14102 -0.00042 -0.00493 -0.01488 -0.01925 3.12291 D35 -0.01168 0.00072 -0.00148 0.00680 0.00587 -0.00581 D36 -0.00740 -0.00049 -0.00304 -0.00066 -0.00425 -0.01165 D37 3.12195 0.00064 0.00041 0.02102 0.02087 -3.14037 D38 0.86775 0.00251 -0.01485 0.02329 0.00905 0.87681 D39 -2.25090 -0.00098 -0.00145 -0.02561 -0.02823 -2.27913 D40 3.12408 -0.00026 0.00348 0.01260 0.01723 3.14132 D41 0.00543 -0.00375 0.01688 -0.03630 -0.02005 -0.01462 D42 -1.12690 0.00320 -0.05410 0.00175 -0.04775 -1.17465 D43 2.03764 -0.00029 -0.04070 -0.04715 -0.08503 1.95260 D44 -0.89869 0.00926 0.09108 0.01203 0.10243 -0.79626 D45 -2.46044 -0.02968 -0.01355 -0.18736 -0.19962 -2.66006 D46 1.12197 0.00655 0.10617 0.03683 0.13844 1.26041 D47 -0.43978 -0.03239 0.00154 -0.16257 -0.16361 -0.60339 D48 -3.06851 0.01381 0.05385 0.05519 0.10828 -2.96023 D49 1.65292 -0.02514 -0.05077 -0.14420 -0.19377 1.45915 D50 -0.17072 -0.01387 -0.11540 -0.06400 -0.17958 -0.35030 D51 1.47732 0.04026 0.18638 -0.07592 0.11018 1.58750 Item Value Threshold Converged? Maximum Force 0.195110 0.000450 NO RMS Force 0.021455 0.000300 NO Maximum Displacement 0.644033 0.001800 NO RMS Displacement 0.082714 0.001200 NO Predicted change in Energy=-3.547075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044474 1.867165 -0.016626 2 6 0 -0.327560 2.383431 -1.393509 3 6 0 -1.258650 3.578600 -1.263989 4 6 0 -0.714677 4.592549 -0.338923 5 6 0 0.559078 4.163502 0.318076 6 6 0 0.492833 2.785081 0.851385 7 1 0 -2.750579 2.905031 -2.631065 8 1 0 -0.042074 0.810972 0.185715 9 1 0 -0.672005 1.624925 -2.123039 10 6 0 -2.402187 3.668883 -1.950206 11 6 0 -1.288575 5.777052 -0.091846 12 1 0 0.926609 4.910125 1.033593 13 1 0 0.807874 2.586776 1.866686 14 1 0 -0.886934 6.500435 0.599812 15 1 0 -2.207149 6.103753 -0.554695 16 1 0 -3.076417 4.511575 -1.880707 17 16 0 1.904313 3.844329 -0.899077 18 8 0 0.866251 2.913596 -1.985333 19 8 0 2.791243 2.899994 -0.369317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516822 0.000000 3 C 2.486576 1.520570 0.000000 4 C 2.847439 2.478349 1.476397 0.000000 5 C 2.376974 2.623795 2.479753 1.496055 0.000000 6 C 1.340536 2.423616 2.858701 2.478277 1.479476 7 H 3.965448 2.770313 2.132708 3.499505 4.608146 8 H 1.078877 2.246793 3.352830 3.876593 3.408572 9 H 2.238079 1.107334 2.213361 3.462901 3.730815 10 C 3.601537 2.503273 1.336683 2.509399 3.762824 11 C 4.131573 3.759593 2.491587 1.339198 2.487047 12 H 3.337773 3.721283 3.439069 2.162978 1.097493 13 H 2.155803 3.458241 3.880125 3.347537 2.223996 14 H 4.765995 4.608248 3.485548 2.133289 2.762532 15 H 4.827836 4.251736 2.789112 2.134893 3.489745 16 H 4.495294 3.510353 2.134259 2.821608 4.262936 17 S 2.854278 2.712922 3.195013 2.780776 1.842007 18 O 2.376161 1.434055 2.340464 2.833528 2.638619 19 O 2.955650 3.323062 4.202688 3.893218 2.655471 6 7 8 9 10 6 C 0.000000 7 H 4.760416 0.000000 8 H 2.150895 4.433434 0.000000 9 H 3.398530 2.493438 2.527781 0.000000 10 C 4.124458 1.080933 4.277844 2.683498 0.000000 11 C 3.607629 4.102877 5.127647 4.663267 3.022915 12 H 2.176505 5.565234 4.296545 4.828295 4.639463 13 H 1.081394 5.744010 2.588737 4.362695 5.103344 14 H 3.971259 5.180605 5.766737 5.588444 4.100765 15 H 4.503393 3.852072 5.766220 4.987612 2.813199 16 H 4.815044 1.802829 5.212658 3.764661 1.081456 17 S 2.485639 5.054710 3.763835 3.614036 4.436395 18 O 2.864075 3.674031 3.155873 2.011434 3.354754 19 O 2.604997 5.985594 3.563672 4.086005 5.482893 11 12 13 14 15 11 C 0.000000 12 H 2.631580 0.000000 13 H 4.290549 2.471051 0.000000 14 H 1.078420 2.450753 4.449053 0.000000 15 H 1.079232 3.710505 5.227100 1.798113 0.000000 16 H 2.828044 4.967515 5.730229 3.860359 2.246991 17 S 3.818583 2.413927 3.230025 4.134323 4.704011 18 O 4.053140 3.619901 3.866299 4.756264 4.655063 19 O 4.999937 3.079878 3.005257 5.237497 5.939896 16 17 18 19 16 H 0.000000 17 S 5.120205 0.000000 18 O 4.255481 1.767425 0.000000 19 O 6.269844 1.399664 2.513422 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401037 -1.098810 1.375848 2 6 0 -0.325441 -1.432689 0.086856 3 6 0 -1.533565 -0.523943 -0.076702 4 6 0 -1.169980 0.897324 0.089280 5 6 0 0.262744 1.095184 0.471820 6 6 0 0.693639 0.195716 1.564586 7 1 0 -2.961996 -2.050753 -0.497276 8 1 0 0.663957 -1.899644 2.049284 9 1 0 -0.544695 -2.504094 -0.086946 10 6 0 -2.748517 -0.999012 -0.368118 11 6 0 -2.019516 1.919792 -0.072895 12 1 0 0.504960 2.153482 0.632529 13 1 0 1.213875 0.602568 2.420880 14 1 0 -1.742208 2.952328 0.068377 15 1 0 -3.056050 1.797250 -0.347342 16 1 0 -3.620592 -0.372527 -0.496764 17 16 0 1.425582 0.440980 -0.798147 18 8 0 0.546016 -1.079246 -0.995805 19 8 0 2.625362 0.072288 -0.178750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7809464 0.9811919 0.8562362 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 353.6099887340 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 -0.023536 -0.005071 0.027294 Ang= -4.17 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) = -0.199652540645E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9994 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 -0.009099404 -0.007785767 -0.001452060 2 6 0.005764191 -0.002055298 0.001905135 3 6 -0.009037551 -0.000676594 -0.003412725 4 6 -0.003176873 0.006751812 -0.002456892 5 6 0.008835073 0.011502252 0.010241438 6 6 -0.015583519 -0.011983528 0.012215292 7 1 0.000195121 -0.000153967 0.000240070 8 1 -0.000178537 -0.001197752 -0.000578707 9 1 0.000271236 -0.002031746 0.001604130 10 6 0.002207579 0.000438037 0.002905103 11 6 0.002474254 -0.002175145 0.000549192 12 1 -0.000631194 0.004194806 0.007068344 13 1 0.001074388 -0.000468993 0.001013646 14 1 0.000158749 0.000624906 -0.000023999 15 1 -0.000327883 -0.000246700 -0.000284414 16 1 0.000422729 0.000043440 -0.000214654 17 16 -0.044632398 0.029164400 -0.054890431 18 8 0.016197814 0.009952572 0.001332909 19 8 0.045066224 -0.033896736 0.024238624 ------------------------------------------------------------------- Cartesian Forces: Max 0.054890431 RMS 0.014069911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060601056 RMS 0.007545040 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.30D-02 DEPred=-3.55D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 1.4270D+00 2.1276D+00 Trust test= 1.21D+00 RLast= 7.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00862 0.01194 0.01270 0.01330 0.01754 Eigenvalues --- 0.01951 0.02077 0.02945 0.02946 0.02971 Eigenvalues --- 0.02971 0.04582 0.04754 0.06165 0.07811 Eigenvalues --- 0.07967 0.09041 0.10624 0.11360 0.15161 Eigenvalues --- 0.15977 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.17144 0.17994 0.21397 0.24987 Eigenvalues --- 0.25008 0.27988 0.28379 0.28603 0.30598 Eigenvalues --- 0.32600 0.32736 0.32828 0.34091 0.35716 Eigenvalues --- 0.35749 0.35867 0.35912 0.36008 0.36095 Eigenvalues --- 0.37673 0.47855 0.58278 0.58760 0.73590 Eigenvalues --- 1.63110 RFO step: Lambda=-1.03818879D-02 EMin= 8.62347128D-03 Quartic linear search produced a step of 0.13356. Iteration 1 RMS(Cart)= 0.04499013 RMS(Int)= 0.00176566 Iteration 2 RMS(Cart)= 0.00159025 RMS(Int)= 0.00052888 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00052888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86638 0.00275 0.00184 -0.02219 -0.02019 2.84619 R2 2.53325 0.00672 -0.00248 -0.00480 -0.00740 2.52585 R3 2.03878 0.00108 0.00075 0.00237 0.00312 2.04190 R4 2.87346 0.00448 -0.00158 0.02052 0.01870 2.89217 R5 2.09256 0.00025 0.00033 0.00023 0.00056 2.09311 R6 2.70997 0.01245 -0.00275 0.01081 0.00847 2.71844 R7 2.78999 0.00247 0.00069 0.01466 0.01492 2.80491 R8 2.52596 -0.00390 0.00048 -0.00717 -0.00669 2.51927 R9 2.82713 0.00395 0.00162 0.00219 0.00371 2.83085 R10 2.53072 -0.00253 0.00025 -0.00411 -0.00386 2.52686 R11 2.79581 0.01894 0.00155 0.02305 0.02433 2.82014 R12 2.07396 0.00725 0.00109 0.01572 0.01681 2.09077 R13 3.48089 0.02085 -0.02323 0.01970 -0.00362 3.47727 R14 2.04354 0.00135 0.00106 0.00061 0.00167 2.04521 R15 2.04267 -0.00011 0.00004 -0.00035 -0.00031 2.04236 R16 2.04366 -0.00024 -0.00001 -0.00071 -0.00072 2.04294 R17 2.03792 0.00046 -0.00003 0.00091 0.00088 2.03880 R18 2.03945 0.00033 -0.00015 0.00059 0.00044 2.03989 R19 3.33995 -0.01178 0.00068 -0.06747 -0.06620 3.27375 R20 2.64498 0.06060 0.01973 0.01995 0.03969 2.68467 A1 2.02278 -0.00012 0.00010 -0.01179 -0.01211 2.01067 A2 2.07576 -0.00072 0.00077 0.00063 0.00154 2.07729 A3 2.18430 0.00078 -0.00092 0.01085 0.01005 2.19435 A4 1.91813 -0.00169 0.00500 -0.01638 -0.01134 1.90679 A5 2.02772 -0.00417 -0.00160 -0.03134 -0.03313 1.99459 A6 1.87158 0.01028 -0.00044 0.03197 0.03157 1.90314 A7 1.98673 0.00152 -0.00017 0.01351 0.01288 1.99962 A8 1.82794 -0.00479 -0.00780 0.00621 -0.00199 1.82595 A9 1.81347 -0.00037 0.00396 0.00382 0.00846 1.82193 A10 1.94718 -0.00005 -0.00524 -0.00612 -0.01206 1.93513 A11 2.13319 0.00115 0.00216 0.00728 0.00978 2.14297 A12 2.20246 -0.00111 0.00303 -0.00116 0.00220 2.20466 A13 1.97350 0.00141 0.00109 -0.00689 -0.00628 1.96721 A14 2.17141 0.00048 -0.00045 0.00749 0.00727 2.17868 A15 2.13826 -0.00189 -0.00064 -0.00063 -0.00104 2.13723 A16 1.96858 -0.00546 0.00375 -0.02627 -0.02163 1.94695 A17 1.95663 0.00023 -0.00141 -0.00585 -0.00781 1.94882 A18 1.96200 -0.00927 0.00727 -0.04452 -0.03699 1.92501 A19 1.99744 0.00155 -0.00041 -0.01301 -0.01482 1.98262 A20 1.68047 0.01014 -0.00370 0.07128 0.06621 1.74668 A21 1.87980 0.00390 -0.00561 0.02853 0.02334 1.90314 A22 2.00373 -0.00244 -0.00360 0.01029 0.00565 2.00937 A23 2.18929 0.00106 -0.00017 -0.00306 -0.00308 2.18621 A24 2.09007 0.00133 0.00379 -0.00765 -0.00367 2.08640 A25 2.15480 -0.00030 -0.00018 -0.00155 -0.00173 2.15307 A26 2.15676 0.00001 0.00033 -0.00036 -0.00004 2.15671 A27 1.97162 0.00029 -0.00015 0.00193 0.00178 1.97340 A28 2.15558 0.00062 0.00003 0.00315 0.00317 2.15875 A29 2.15720 -0.00069 0.00001 -0.00349 -0.00349 2.15371 A30 1.97034 0.00007 -0.00004 0.00040 0.00035 1.97068 A31 1.63927 0.00178 -0.00513 0.01145 0.00397 1.64325 A32 1.90666 0.00213 0.03435 -0.02022 0.01301 1.91967 A33 1.82296 0.00195 0.03600 0.01636 0.05111 1.87407 A34 2.01527 0.00268 0.00149 0.02162 0.02194 2.03720 D1 -0.88264 -0.00368 0.00066 -0.02519 -0.02452 -0.90715 D2 3.11319 -0.00044 -0.00243 -0.00030 -0.00339 3.10980 D3 1.09475 -0.00470 -0.00619 -0.00912 -0.01592 1.07883 D4 2.28608 -0.00157 0.00404 -0.01355 -0.00915 2.27694 D5 -0.00128 0.00167 0.00095 0.01133 0.01198 0.01070 D6 -2.01972 -0.00259 -0.00281 0.00251 -0.00055 -2.02027 D7 -0.00536 -0.00098 -0.00479 -0.01086 -0.01550 -0.02085 D8 -3.13167 0.00291 0.00057 0.02129 0.02242 -3.10925 D9 3.10720 -0.00327 -0.00841 -0.02353 -0.03223 3.07496 D10 -0.01911 0.00063 -0.00305 0.00862 0.00568 -0.01343 D11 0.88985 0.00623 0.00334 0.04640 0.04995 0.93980 D12 -2.27884 0.00569 0.00080 0.04647 0.04740 -2.23144 D13 -3.08450 0.00014 0.00548 -0.00093 0.00460 -3.07990 D14 0.03000 -0.00040 0.00294 -0.00086 0.00205 0.03205 D15 -1.11548 -0.00240 0.00545 0.01365 0.01968 -1.09580 D16 1.99901 -0.00294 0.00291 0.01372 0.01714 2.01615 D17 -0.71679 0.00038 0.01985 -0.05199 -0.03202 -0.74881 D18 1.32085 0.00079 0.02155 -0.05327 -0.03155 1.28930 D19 -2.87314 0.00026 0.01981 -0.03372 -0.01413 -2.88727 D20 -0.07181 -0.00017 -0.00551 -0.01757 -0.02291 -0.09472 D21 3.07623 -0.00044 -0.00368 -0.01336 -0.01701 3.05923 D22 3.09819 0.00035 -0.00284 -0.01780 -0.02039 3.07781 D23 -0.03695 0.00008 -0.00101 -0.01359 -0.01448 -0.05143 D24 0.01140 0.00043 0.00198 0.00406 0.00615 0.01755 D25 -3.13305 0.00063 0.00047 0.00850 0.00908 -3.12397 D26 3.12177 -0.00017 -0.00098 0.00409 0.00300 3.12476 D27 -0.02268 0.00003 -0.00249 0.00853 0.00593 -0.01675 D28 -0.81406 -0.00239 0.00303 -0.00349 -0.00029 -0.81435 D29 -3.09924 0.00014 0.00153 0.04388 0.04547 -3.05377 D30 1.06325 0.00163 0.00450 0.04341 0.04719 1.11043 D31 2.32122 -0.00212 0.00124 -0.00757 -0.00600 2.31522 D32 0.03604 0.00041 -0.00027 0.03980 0.03976 0.07580 D33 -2.08466 0.00190 0.00271 0.03933 0.04148 -2.04318 D34 3.12291 0.00046 -0.00257 0.00447 0.00197 3.12488 D35 -0.00581 0.00020 0.00078 -0.00236 -0.00150 -0.00731 D36 -0.01165 0.00015 -0.00057 0.00908 0.00844 -0.00321 D37 -3.14037 -0.00010 0.00279 0.00225 0.00497 -3.13540 D38 0.87681 0.00324 0.00121 0.03254 0.03392 0.91073 D39 -2.27913 -0.00041 -0.00377 0.00240 -0.00167 -2.28079 D40 3.14132 -0.00012 0.00230 -0.01259 -0.00934 3.13198 D41 -0.01462 -0.00378 -0.00268 -0.04273 -0.04493 -0.05954 D42 -1.17465 0.01028 -0.00638 0.05435 0.04898 -1.12567 D43 1.95260 0.00662 -0.01136 0.02421 0.01339 1.96599 D44 -0.79626 -0.00332 0.01368 -0.07665 -0.06265 -0.85891 D45 -2.66006 -0.00648 -0.02666 -0.09505 -0.12191 -2.78198 D46 1.26041 -0.00737 0.01849 -0.08430 -0.06657 1.19385 D47 -0.60339 -0.01053 -0.02185 -0.10271 -0.12583 -0.72922 D48 -2.96023 -0.00025 0.01446 -0.06004 -0.04459 -3.00482 D49 1.45915 -0.00341 -0.02588 -0.07845 -0.10385 1.35530 D50 -0.35030 0.00281 -0.02398 0.07738 0.05329 -0.29701 D51 1.58750 0.00592 0.01472 0.06250 0.07807 1.66557 Item Value Threshold Converged? Maximum Force 0.060601 0.000450 NO RMS Force 0.007545 0.000300 NO Maximum Displacement 0.256275 0.001800 NO RMS Displacement 0.045300 0.001200 NO Predicted change in Energy=-6.143920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003462 1.847101 -0.015581 2 6 0 -0.315681 2.375642 -1.389352 3 6 0 -1.263044 3.570955 -1.262618 4 6 0 -0.704224 4.593569 -0.343322 5 6 0 0.562724 4.145639 0.318696 6 6 0 0.438937 2.759819 0.858413 7 1 0 -2.765521 2.887345 -2.606214 8 1 0 -0.093436 0.787767 0.174053 9 1 0 -0.644699 1.601608 -2.110087 10 6 0 -2.410572 3.657070 -1.935692 11 6 0 -1.257215 5.786741 -0.101389 12 1 0 0.915657 4.881828 1.065391 13 1 0 0.740838 2.555038 1.877357 14 1 0 -0.842565 6.510883 0.582480 15 1 0 -2.172148 6.122690 -0.565368 16 1 0 -3.081414 4.502115 -1.867894 17 16 0 1.881768 3.885277 -0.937600 18 8 0 0.881106 2.921078 -1.972092 19 8 0 2.891895 3.035608 -0.412245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506139 0.000000 3 C 2.476047 1.530468 0.000000 4 C 2.855052 2.482810 1.484292 0.000000 5 C 2.389099 2.611879 2.482789 1.498021 0.000000 6 C 1.336622 2.401976 2.837860 2.472574 1.492352 7 H 3.932016 2.782860 2.128382 3.504401 4.606040 8 H 1.080527 2.239414 3.343372 3.889070 3.424437 9 H 2.206203 1.107628 2.231341 3.475174 3.718729 10 C 3.576363 2.515773 1.333141 2.514815 3.763170 11 C 4.137322 3.765758 2.501638 1.337157 2.486335 12 H 3.348159 3.717919 3.447426 2.166006 1.106386 13 H 2.151305 3.437994 3.860968 3.342937 2.234091 14 H 4.777478 4.611501 3.496335 2.133621 2.763837 15 H 4.828686 4.262135 2.797138 2.131271 3.488527 16 H 4.471758 3.521388 2.130701 2.825547 4.264738 17 S 2.921013 2.704045 3.177149 2.746307 1.840094 18 O 2.398254 1.438535 2.350122 2.821948 2.616988 19 O 3.148482 3.417431 4.274721 3.919702 2.681694 6 7 8 9 10 6 C 0.000000 7 H 4.721065 0.000000 8 H 2.154242 4.390688 0.000000 9 H 3.365667 2.529257 2.486669 0.000000 10 C 4.090450 1.080770 4.248886 2.715445 0.000000 11 C 3.600057 4.117722 5.140038 4.682454 3.038157 12 H 2.184724 5.568637 4.309766 4.824750 4.644387 13 H 1.082278 5.701525 2.592394 4.327638 5.068057 14 H 3.973520 5.195724 5.786368 5.602681 4.116319 15 H 4.489300 3.870995 5.773144 5.015918 2.830887 16 H 4.781341 1.803438 5.185936 3.795942 1.081077 17 S 2.563997 5.037602 3.838199 3.601792 4.412760 18 O 2.869369 3.701504 3.179102 2.021911 3.373152 19 O 2.776262 6.069747 3.782689 4.176903 5.551870 11 12 13 14 15 11 C 0.000000 12 H 2.627093 0.000000 13 H 4.283872 2.470587 0.000000 14 H 1.078884 2.445071 4.453378 0.000000 15 H 1.079463 3.705895 5.213495 1.798899 0.000000 16 H 2.845787 4.972416 5.694526 3.879680 2.269274 17 S 3.764044 2.436895 3.315907 4.077553 4.645300 18 O 4.035340 3.615527 3.869357 4.731128 4.642365 19 O 4.988033 3.081793 3.178093 5.197422 5.932794 16 17 18 19 16 H 0.000000 17 S 5.087152 0.000000 18 O 4.267563 1.732392 0.000000 19 O 6.320599 1.420665 2.547452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309744 -1.205358 1.363401 2 6 0 -0.343740 -1.438479 0.026589 3 6 0 -1.542166 -0.497955 -0.120116 4 6 0 -1.139466 0.911849 0.110985 5 6 0 0.286546 1.041326 0.551202 6 6 0 0.617071 0.067317 1.632486 7 1 0 -2.997902 -1.967505 -0.621382 8 1 0 0.526155 -2.054054 1.996188 9 1 0 -0.562876 -2.501552 -0.194080 10 6 0 -2.760611 -0.927240 -0.449317 11 6 0 -1.944148 1.969717 -0.035279 12 1 0 0.542418 2.087562 0.804201 13 1 0 1.114410 0.413834 2.529095 14 1 0 -1.635925 2.986498 0.152198 15 1 0 -2.975087 1.893623 -0.346105 16 1 0 -3.612226 -0.272650 -0.571757 17 16 0 1.419400 0.449523 -0.772564 18 8 0 0.562890 -1.036601 -1.015477 19 8 0 2.686017 0.123451 -0.217904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7459974 0.9749731 0.8560213 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6476208039 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 -0.024070 0.007234 0.008409 Ang= -3.04 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) = -0.282437908199E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9992 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 -0.003937390 -0.008316201 -0.001701533 2 6 -0.002268958 0.000415417 -0.002956449 3 6 -0.000020784 -0.000312595 -0.000735726 4 6 -0.003851245 0.001795041 -0.004385572 5 6 0.004852275 0.005516587 0.016888043 6 6 -0.003596695 -0.001164143 0.009443161 7 1 -0.000066206 -0.000199060 -0.000047190 8 1 -0.000864387 -0.000253208 0.000193241 9 1 0.000121786 0.000522365 -0.000991383 10 6 0.000615274 0.000111741 0.001343690 11 6 0.000971419 -0.001085160 -0.000203759 12 1 -0.000155438 0.000573726 0.003070978 13 1 0.000098765 0.000719520 0.000970497 14 1 0.000105776 0.000364832 -0.000066687 15 1 -0.000432443 0.000057394 -0.000250917 16 1 -0.000036472 0.000079788 -0.000008522 17 16 -0.028081608 0.015745967 -0.035591629 18 8 0.009399948 0.002825454 -0.000736954 19 8 0.027146385 -0.017397465 0.015766710 ------------------------------------------------------------------- Cartesian Forces: Max 0.035591629 RMS 0.008674150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035537207 RMS 0.004461947 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.28D-03 DEPred=-6.14D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.4000D+00 9.8595D-01 Trust test= 1.35D+00 RLast= 3.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00868 0.01201 0.01259 0.01295 0.01762 Eigenvalues --- 0.01947 0.02041 0.02944 0.02946 0.02970 Eigenvalues --- 0.02973 0.04797 0.04921 0.05816 0.07324 Eigenvalues --- 0.08186 0.08622 0.10939 0.11343 0.14199 Eigenvalues --- 0.15978 0.15992 0.16000 0.16000 0.16001 Eigenvalues --- 0.16043 0.17273 0.18508 0.21135 0.24971 Eigenvalues --- 0.25039 0.26081 0.28372 0.29133 0.30954 Eigenvalues --- 0.32078 0.32740 0.32846 0.33840 0.35702 Eigenvalues --- 0.35750 0.35869 0.35913 0.36008 0.36087 Eigenvalues --- 0.37088 0.48363 0.58244 0.58635 0.63374 Eigenvalues --- 1.42964 RFO step: Lambda=-4.30563155D-03 EMin= 8.67842962D-03 Quartic linear search produced a step of 0.97309. Iteration 1 RMS(Cart)= 0.06251562 RMS(Int)= 0.00445065 Iteration 2 RMS(Cart)= 0.00428639 RMS(Int)= 0.00134073 Iteration 3 RMS(Cart)= 0.00002992 RMS(Int)= 0.00134048 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84619 0.00647 -0.01964 0.02197 0.00260 2.84879 R2 2.52585 0.00987 -0.00720 0.01843 0.01062 2.53647 R3 2.04190 0.00036 0.00303 -0.00043 0.00260 2.04450 R4 2.89217 -0.00012 0.01820 -0.01083 0.00714 2.89931 R5 2.09311 0.00024 0.00054 0.00070 0.00124 2.09435 R6 2.71844 0.00671 0.00824 -0.00320 0.00604 2.72448 R7 2.80491 0.00035 0.01452 -0.00538 0.00840 2.81330 R8 2.51927 -0.00109 -0.00651 0.00124 -0.00527 2.51400 R9 2.83085 0.00519 0.00361 0.01449 0.01775 2.84860 R10 2.52686 -0.00095 -0.00375 0.00024 -0.00352 2.52335 R11 2.82014 0.00698 0.02368 -0.01568 0.00720 2.82733 R12 2.09077 0.00240 0.01635 -0.00474 0.01161 2.10237 R13 3.47727 0.01386 -0.00352 0.02208 0.01838 3.49566 R14 2.04521 0.00081 0.00163 0.00030 0.00193 2.04714 R15 2.04236 0.00019 -0.00030 0.00123 0.00094 2.04330 R16 2.04294 0.00008 -0.00070 0.00095 0.00026 2.04320 R17 2.03880 0.00024 0.00085 0.00018 0.00104 2.03983 R18 2.03989 0.00049 0.00043 0.00180 0.00222 2.04211 R19 3.27375 -0.00493 -0.06442 -0.01723 -0.08017 3.19358 R20 2.68467 0.03554 0.03862 0.00646 0.04508 2.72974 A1 2.01067 0.00030 -0.01179 0.00780 -0.00493 2.00574 A2 2.07729 -0.00028 0.00149 -0.00142 0.00047 2.07776 A3 2.19435 -0.00005 0.00978 -0.00535 0.00479 2.19913 A4 1.90679 -0.00166 -0.01103 -0.00526 -0.01504 1.89175 A5 1.99459 -0.00036 -0.03224 0.02688 -0.00607 1.98852 A6 1.90314 0.00459 0.03072 -0.01729 0.01336 1.91650 A7 1.99962 0.00058 0.01254 -0.00641 0.00541 2.00503 A8 1.82595 -0.00190 -0.00194 0.01389 0.00990 1.83585 A9 1.82193 -0.00099 0.00823 -0.01438 -0.00438 1.81755 A10 1.93513 0.00155 -0.01173 0.01645 0.00313 1.93825 A11 2.14297 -0.00029 0.00952 -0.00729 0.00282 2.14579 A12 2.20466 -0.00127 0.00215 -0.00825 -0.00552 2.19914 A13 1.96721 0.00143 -0.00611 0.00599 -0.00143 1.96578 A14 2.17868 -0.00096 0.00707 -0.00855 -0.00089 2.17778 A15 2.13723 -0.00047 -0.00101 0.00280 0.00238 2.13961 A16 1.94695 -0.00181 -0.02105 0.00694 -0.01127 1.93568 A17 1.94882 0.00150 -0.00760 0.02345 0.01537 1.96419 A18 1.92501 -0.00764 -0.03600 -0.05156 -0.08667 1.83834 A19 1.98262 -0.00029 -0.01442 -0.00991 -0.02725 1.95537 A20 1.74668 0.00500 0.06443 0.00619 0.06673 1.81342 A21 1.90314 0.00325 0.02271 0.02037 0.04464 1.94778 A22 2.00937 -0.00239 0.00549 0.00549 0.00885 2.01823 A23 2.18621 0.00196 -0.00300 0.00921 0.00690 2.19311 A24 2.08640 0.00038 -0.00357 -0.01269 -0.01548 2.07092 A25 2.15307 -0.00006 -0.00169 0.00075 -0.00094 2.15213 A26 2.15671 0.00002 -0.00004 0.00007 0.00003 2.15674 A27 1.97340 0.00004 0.00173 -0.00082 0.00090 1.97431 A28 2.15875 0.00029 0.00308 0.00044 0.00352 2.16227 A29 2.15371 -0.00025 -0.00339 0.00039 -0.00301 2.15070 A30 1.97068 -0.00004 0.00034 -0.00080 -0.00047 1.97021 A31 1.64325 0.00278 0.00386 0.03545 0.03375 1.67699 A32 1.91967 -0.00346 0.01266 -0.05174 -0.04077 1.87890 A33 1.87407 0.00168 0.04974 0.02546 0.07733 1.95141 A34 2.03720 0.00059 0.02135 -0.00258 0.01454 2.05174 D1 -0.90715 -0.00117 -0.02386 0.00433 -0.01970 -0.92685 D2 3.10980 -0.00021 -0.00330 -0.00457 -0.00920 3.10060 D3 1.07883 -0.00185 -0.01549 0.00877 -0.00897 1.06986 D4 2.27694 -0.00055 -0.00890 -0.02053 -0.02861 2.24833 D5 0.01070 0.00042 0.01166 -0.02942 -0.01811 -0.00740 D6 -2.02027 -0.00123 -0.00053 -0.01609 -0.01788 -2.03815 D7 -0.02085 0.00022 -0.01508 0.02527 0.01039 -0.01046 D8 -3.10925 0.00128 0.02182 -0.01870 0.00448 -3.10476 D9 3.07496 -0.00046 -0.03137 0.05218 0.01987 3.09483 D10 -0.01343 0.00060 0.00553 0.00822 0.01396 0.00053 D11 0.93980 0.00201 0.04860 -0.02574 0.02351 0.96330 D12 -2.23144 0.00175 0.04613 0.00520 0.05147 -2.17997 D13 -3.07990 0.00053 0.00448 0.00135 0.00649 -3.07341 D14 0.03205 0.00027 0.00200 0.03229 0.03445 0.06650 D15 -1.09580 -0.00154 0.01915 -0.01051 0.01002 -1.08578 D16 2.01615 -0.00180 0.01668 0.02042 0.03798 2.05413 D17 -0.74881 -0.00052 -0.03115 -0.06851 -0.09988 -0.84869 D18 1.28930 -0.00128 -0.03070 -0.07546 -0.10580 1.18351 D19 -2.88727 -0.00194 -0.01375 -0.08295 -0.09719 -2.98446 D20 -0.09472 -0.00092 -0.02229 0.00734 -0.01531 -0.11003 D21 3.05923 -0.00121 -0.01655 -0.01433 -0.03160 3.02763 D22 3.07781 -0.00067 -0.01984 -0.02498 -0.04450 3.03331 D23 -0.05143 -0.00096 -0.01409 -0.04665 -0.06078 -0.11222 D24 0.01755 0.00020 0.00598 -0.01581 -0.00943 0.00812 D25 -3.12397 0.00015 0.00884 -0.02352 -0.01428 -3.13824 D26 3.12476 -0.00005 0.00292 0.02049 0.02301 -3.13542 D27 -0.01675 -0.00010 0.00577 0.01279 0.01816 0.00141 D28 -0.81435 -0.00122 -0.00028 0.01023 0.00973 -0.80462 D29 -3.05377 -0.00057 0.04425 -0.00122 0.04314 -3.01063 D30 1.11043 -0.00044 0.04592 -0.00732 0.03623 1.14666 D31 2.31522 -0.00094 -0.00584 0.03122 0.02558 2.34080 D32 0.07580 -0.00029 0.03869 0.01977 0.05899 0.13479 D33 -2.04318 -0.00016 0.04036 0.01367 0.05208 -1.99110 D34 3.12488 0.00038 0.00191 0.01695 0.01907 -3.13924 D35 -0.00731 0.00018 -0.00146 0.01204 0.01077 0.00346 D36 -0.00321 0.00005 0.00821 -0.00675 0.00126 -0.00195 D37 -3.13540 -0.00015 0.00483 -0.01167 -0.00704 3.14075 D38 0.91073 -0.00058 0.03301 -0.03795 -0.00437 0.90636 D39 -2.28079 -0.00152 -0.00162 0.00399 0.00177 -2.27902 D40 3.13198 -0.00030 -0.00909 -0.00813 -0.01473 3.11724 D41 -0.05954 -0.00123 -0.04372 0.03381 -0.00859 -0.06814 D42 -1.12567 0.00624 0.04766 0.01509 0.06486 -1.06081 D43 1.96599 0.00530 0.01303 0.05703 0.07100 2.03700 D44 -0.85891 -0.00080 -0.06096 -0.04601 -0.10671 -0.96562 D45 -2.78198 -0.00303 -0.11863 -0.07740 -0.19449 -2.97646 D46 1.19385 -0.00331 -0.06478 -0.05527 -0.12302 1.07083 D47 -0.72922 -0.00555 -0.12244 -0.08666 -0.21079 -0.94001 D48 -3.00482 0.00014 -0.04339 -0.05528 -0.09730 -3.10212 D49 1.35530 -0.00210 -0.10106 -0.08667 -0.18507 1.17023 D50 -0.29701 0.00325 0.05186 0.08837 0.14112 -0.15589 D51 1.66557 0.00093 0.07597 0.05146 0.12956 1.79513 Item Value Threshold Converged? Maximum Force 0.035537 0.000450 NO RMS Force 0.004462 0.000300 NO Maximum Displacement 0.452611 0.001800 NO RMS Displacement 0.064145 0.001200 NO Predicted change in Energy=-4.125337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038975 1.817629 -0.015065 2 6 0 -0.311526 2.358459 -1.395577 3 6 0 -1.251964 3.563766 -1.266254 4 6 0 -0.689089 4.584344 -0.340009 5 6 0 0.569261 4.115126 0.344599 6 6 0 0.404203 2.724062 0.870137 7 1 0 -2.780513 2.878208 -2.574823 8 1 0 -0.178814 0.761294 0.172331 9 1 0 -0.637153 1.588991 -2.123712 10 6 0 -2.410296 3.650491 -1.914782 11 6 0 -1.217808 5.791425 -0.124540 12 1 0 0.914611 4.820690 1.132402 13 1 0 0.683674 2.520000 1.896680 14 1 0 -0.796106 6.521655 0.549337 15 1 0 -2.118659 6.138540 -0.610091 16 1 0 -3.079188 4.496066 -1.833498 17 16 0 1.821849 3.934768 -1.004599 18 8 0 0.904314 2.887140 -1.961993 19 8 0 2.978044 3.275120 -0.443608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507513 0.000000 3 C 2.466944 1.534247 0.000000 4 C 2.860585 2.492256 1.488737 0.000000 5 C 2.403706 2.624857 2.493132 1.507414 0.000000 6 C 1.342240 2.404036 2.830576 2.473941 1.496160 7 H 3.897848 2.785078 2.125747 3.504190 4.612372 8 H 1.081904 2.242072 3.327917 3.890833 3.440565 9 H 2.203744 1.108285 2.238965 3.486607 3.732205 10 C 3.548446 2.518682 1.330354 2.512876 3.768082 11 C 4.146406 3.771225 2.503426 1.335297 2.494731 12 H 3.353264 3.735863 3.468062 2.189910 1.112529 13 H 2.161091 3.443178 3.852311 3.338978 2.228560 14 H 4.797880 4.620575 3.500469 2.134377 2.774441 15 H 4.832123 4.262832 2.794847 2.128883 3.497220 16 H 4.441128 3.524358 2.128308 2.819731 4.266193 17 S 2.987327 2.681213 3.107159 2.677394 1.849822 18 O 2.413333 1.441734 2.364617 2.837298 2.634497 19 O 3.377919 3.545107 4.318916 3.895211 2.670041 6 7 8 9 10 6 C 0.000000 7 H 4.694030 0.000000 8 H 2.163169 4.335553 0.000000 9 H 3.366889 2.541569 2.483339 0.000000 10 C 4.066380 1.081266 4.205118 2.727173 0.000000 11 C 3.609573 4.114945 5.144887 4.689808 3.034896 12 H 2.173740 5.583072 4.312309 4.842946 4.659367 13 H 1.083300 5.667737 2.609658 4.333003 5.037649 14 H 3.995668 5.193549 5.805596 5.612631 4.113523 15 H 4.496061 3.863676 5.769746 5.018397 2.824475 16 H 4.752226 1.804504 5.136540 3.807735 1.081213 17 S 2.643892 4.976309 3.931763 3.577956 4.338237 18 O 2.880566 3.735450 3.201208 2.021748 3.401702 19 O 2.941811 6.153096 4.082213 4.328444 5.598166 11 12 13 14 15 11 C 0.000000 12 H 2.658842 0.000000 13 H 4.289894 2.435288 0.000000 14 H 1.079434 2.481894 4.474185 0.000000 15 H 1.080640 3.738147 5.218315 1.800055 0.000000 16 H 2.839583 4.985216 5.654928 3.872129 2.262093 17 S 3.668950 2.484897 3.422636 3.995046 4.532092 18 O 4.039122 3.648835 3.882374 4.733698 4.640863 19 O 4.902935 3.021647 3.363226 5.076430 5.848357 16 17 18 19 16 H 0.000000 17 S 5.002229 0.000000 18 O 4.298075 1.689969 0.000000 19 O 6.333449 1.444518 2.599303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195774 -1.335016 1.336825 2 6 0 -0.388546 -1.450188 -0.048057 3 6 0 -1.538548 -0.442383 -0.173521 4 6 0 -1.080167 0.935639 0.154013 5 6 0 0.337018 0.969041 0.666622 6 6 0 0.557375 -0.093493 1.696650 7 1 0 -3.057922 -1.810132 -0.756245 8 1 0 0.317849 -2.230484 1.931596 9 1 0 -0.643255 -2.487484 -0.343750 10 6 0 -2.770858 -0.791892 -0.532822 11 6 0 -1.820557 2.038025 0.014067 12 1 0 0.633445 1.975884 1.035563 13 1 0 1.022977 0.181544 2.635323 14 1 0 -1.472640 3.031225 0.254245 15 1 0 -2.836877 2.026079 -0.352992 16 1 0 -3.587842 -0.090017 -0.627315 17 16 0 1.385510 0.430304 -0.758955 18 8 0 0.586186 -1.034594 -1.025695 19 8 0 2.727207 0.227109 -0.263783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6930383 0.9785396 0.8625070 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.7498547442 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.027510 0.005854 0.014452 Ang= -3.62 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) = -0.332362836618E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000735138 -0.001404872 0.000482388 2 6 -0.005205701 -0.000419127 -0.000339934 3 6 0.004851457 -0.000495167 0.002913988 4 6 -0.000750588 -0.001371016 -0.002315157 5 6 -0.004295304 0.003163843 0.012352062 6 6 -0.000697830 -0.001227757 0.000530694 7 1 -0.000062261 0.000132789 -0.000398036 8 1 -0.000198261 0.001118967 0.000154510 9 1 0.000065575 0.001316548 -0.001071475 10 6 -0.001765336 -0.000350579 -0.000565191 11 6 0.000106186 0.000278473 -0.000451307 12 1 0.000362244 -0.000800812 -0.002648446 13 1 -0.000232970 -0.000179671 0.000000830 14 1 -0.000064867 -0.000136276 0.000242441 15 1 -0.000146183 0.000221522 -0.000022228 16 1 -0.000241963 0.000083195 -0.000053783 17 16 -0.002876499 0.008798359 -0.010799510 18 8 0.001448609 -0.003639527 -0.003071436 19 8 0.008968554 -0.005088892 0.005059589 ------------------------------------------------------------------- Cartesian Forces: Max 0.012352062 RMS 0.003321575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011467254 RMS 0.001628491 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.99D-03 DEPred=-4.13D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.40D-01 DXNew= 2.4000D+00 1.6199D+00 Trust test= 1.21D+00 RLast= 5.40D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.01147 0.01198 0.01305 0.01761 Eigenvalues --- 0.01822 0.02044 0.02945 0.02948 0.02972 Eigenvalues --- 0.02974 0.04981 0.05229 0.05590 0.07219 Eigenvalues --- 0.08088 0.08908 0.10912 0.11833 0.13932 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16013 Eigenvalues --- 0.16047 0.17174 0.18740 0.20458 0.25000 Eigenvalues --- 0.25038 0.26094 0.28394 0.29019 0.30916 Eigenvalues --- 0.32040 0.32745 0.32856 0.34274 0.35715 Eigenvalues --- 0.35751 0.35868 0.35910 0.36007 0.36135 Eigenvalues --- 0.37145 0.48367 0.58226 0.58784 0.60269 Eigenvalues --- 1.38939 RFO step: Lambda=-7.49421573D-04 EMin= 8.65575831D-03 Quartic linear search produced a step of 0.18891. Iteration 1 RMS(Cart)= 0.01644296 RMS(Int)= 0.00036884 Iteration 2 RMS(Cart)= 0.00030864 RMS(Int)= 0.00027658 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00027658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84879 0.00172 0.00049 -0.00084 -0.00029 2.84849 R2 2.53647 0.00107 0.00201 -0.00256 -0.00071 2.53576 R3 2.04450 -0.00104 0.00049 -0.00352 -0.00303 2.04148 R4 2.89931 -0.00184 0.00135 -0.00676 -0.00547 2.89384 R5 2.09435 -0.00023 0.00023 -0.00098 -0.00074 2.09361 R6 2.72448 0.00309 0.00114 0.00487 0.00614 2.73062 R7 2.81330 -0.00089 0.00159 -0.00580 -0.00433 2.80897 R8 2.51400 0.00229 -0.00100 0.00470 0.00370 2.51771 R9 2.84860 0.00071 0.00335 -0.00346 -0.00014 2.84846 R10 2.52335 0.00033 -0.00066 0.00088 0.00022 2.52356 R11 2.82733 0.00157 0.00136 -0.00032 0.00086 2.82819 R12 2.10237 -0.00227 0.00219 -0.00938 -0.00718 2.09519 R13 3.49566 0.00824 0.00347 0.02917 0.03268 3.52834 R14 2.04714 -0.00003 0.00036 -0.00070 -0.00034 2.04680 R15 2.04330 0.00017 0.00018 0.00046 0.00064 2.04394 R16 2.04320 0.00021 0.00005 0.00063 0.00068 2.04388 R17 2.03983 0.00003 0.00020 -0.00002 0.00018 2.04001 R18 2.04211 0.00020 0.00042 0.00042 0.00084 2.04296 R19 3.19358 0.00366 -0.01514 0.01190 -0.00298 3.19060 R20 2.72974 0.01147 0.00852 0.00550 0.01402 2.74376 A1 2.00574 0.00076 -0.00093 0.00223 0.00114 2.00688 A2 2.07776 -0.00015 0.00009 0.00072 0.00085 2.07861 A3 2.19913 -0.00060 0.00090 -0.00262 -0.00168 2.19745 A4 1.89175 -0.00120 -0.00284 -0.00032 -0.00277 1.88898 A5 1.98852 0.00111 -0.00115 0.01351 0.01217 2.00070 A6 1.91650 0.00070 0.00252 -0.01033 -0.00788 1.90862 A7 2.00503 0.00016 0.00102 -0.00438 -0.00342 2.00161 A8 1.83585 0.00024 0.00187 0.00658 0.00791 1.84376 A9 1.81755 -0.00098 -0.00083 -0.00645 -0.00684 1.81071 A10 1.93825 0.00156 0.00059 0.00786 0.00812 1.94638 A11 2.14579 -0.00099 0.00053 -0.00512 -0.00447 2.14132 A12 2.19914 -0.00057 -0.00104 -0.00274 -0.00366 2.19548 A13 1.96578 0.00043 -0.00027 0.00025 -0.00021 1.96557 A14 2.17778 -0.00013 -0.00017 0.00045 0.00036 2.17814 A15 2.13961 -0.00029 0.00045 -0.00071 -0.00018 2.13943 A16 1.93568 -0.00092 -0.00213 0.00237 0.00073 1.93641 A17 1.96419 0.00085 0.00290 0.00513 0.00785 1.97203 A18 1.83834 -0.00137 -0.01637 -0.00952 -0.02582 1.81252 A19 1.95537 0.00091 -0.00515 0.01431 0.00883 1.96419 A20 1.81342 0.00077 0.01261 -0.00135 0.01052 1.82394 A21 1.94778 -0.00041 0.00843 -0.01323 -0.00448 1.94330 A22 2.01823 -0.00014 0.00167 0.00395 0.00526 2.02349 A23 2.19311 -0.00017 0.00130 -0.00429 -0.00282 2.19028 A24 2.07092 0.00032 -0.00292 0.00056 -0.00220 2.06872 A25 2.15213 0.00016 -0.00018 0.00124 0.00105 2.15317 A26 2.15674 0.00007 0.00001 0.00050 0.00049 2.15724 A27 1.97431 -0.00024 0.00017 -0.00170 -0.00154 1.97277 A28 2.16227 -0.00024 0.00066 -0.00203 -0.00138 2.16089 A29 2.15070 0.00030 -0.00057 0.00238 0.00180 2.15251 A30 1.97021 -0.00005 -0.00009 -0.00035 -0.00045 1.96976 A31 1.67699 -0.00075 0.00638 -0.00328 0.00188 1.67887 A32 1.87890 -0.00126 -0.00770 -0.01138 -0.01917 1.85973 A33 1.95141 0.00036 0.01461 -0.00600 0.00904 1.96045 A34 2.05174 -0.00006 0.00275 0.00307 0.00452 2.05626 D1 -0.92685 0.00047 -0.00372 0.00910 0.00531 -0.92154 D2 3.10060 0.00038 -0.00174 0.00459 0.00261 3.10321 D3 1.06986 0.00046 -0.00169 0.01127 0.00904 1.07890 D4 2.24833 0.00010 -0.00540 -0.00057 -0.00586 2.24246 D5 -0.00740 0.00002 -0.00342 -0.00508 -0.00857 -0.01597 D6 -2.03815 0.00010 -0.00338 0.00160 -0.00214 -2.04028 D7 -0.01046 0.00019 0.00196 0.00056 0.00248 -0.00799 D8 -3.10476 -0.00009 0.00085 -0.00514 -0.00411 -3.10887 D9 3.09483 0.00060 0.00375 0.01110 0.01459 3.10943 D10 0.00053 0.00031 0.00264 0.00539 0.00801 0.00854 D11 0.96330 -0.00022 0.00444 -0.00512 -0.00054 0.96277 D12 -2.17997 -0.00025 0.00972 -0.00479 0.00493 -2.17504 D13 -3.07341 0.00038 0.00123 0.00948 0.01091 -3.06250 D14 0.06650 0.00036 0.00651 0.00982 0.01638 0.08289 D15 -1.08578 -0.00058 0.00189 0.00360 0.00585 -1.07993 D16 2.05413 -0.00060 0.00718 0.00393 0.01132 2.06545 D17 -0.84869 -0.00042 -0.01887 -0.02360 -0.04259 -0.89129 D18 1.18351 -0.00136 -0.01999 -0.02541 -0.04541 1.13810 D19 -2.98446 -0.00153 -0.01836 -0.03039 -0.04891 -3.03336 D20 -0.11003 -0.00042 -0.00289 -0.00416 -0.00718 -0.11721 D21 3.02763 -0.00036 -0.00597 -0.00699 -0.01320 3.01443 D22 3.03331 -0.00039 -0.00841 -0.00451 -0.01286 3.02045 D23 -0.11222 -0.00033 -0.01148 -0.00733 -0.01887 -0.13109 D24 0.00812 -0.00028 -0.00178 -0.01137 -0.01303 -0.00491 D25 -3.13824 -0.00002 -0.00270 -0.00106 -0.00364 3.14131 D26 -3.13542 -0.00030 0.00435 -0.01097 -0.00674 3.14103 D27 0.00141 -0.00004 0.00343 -0.00066 0.00265 0.00406 D28 -0.80462 0.00041 0.00184 0.01122 0.01294 -0.79169 D29 -3.01063 -0.00074 0.00815 -0.01377 -0.00575 -3.01638 D30 1.14666 0.00017 0.00684 0.00577 0.01209 1.15875 D31 2.34080 0.00035 0.00483 0.01398 0.01879 2.35960 D32 0.13479 -0.00079 0.01114 -0.01102 0.00011 0.13490 D33 -1.99110 0.00012 0.00984 0.00852 0.01794 -1.97315 D34 -3.13924 -0.00026 0.00360 -0.00839 -0.00472 3.13923 D35 0.00346 -0.00005 0.00204 0.00108 0.00318 0.00664 D36 -0.00195 -0.00019 0.00024 -0.01148 -0.01131 -0.01326 D37 3.14075 0.00002 -0.00133 -0.00201 -0.00340 3.13734 D38 0.90636 -0.00096 -0.00083 -0.00938 -0.01009 0.89626 D39 -2.27902 -0.00071 0.00033 -0.00425 -0.00403 -2.28305 D40 3.11724 0.00015 -0.00278 0.01044 0.00799 3.12523 D41 -0.06814 0.00040 -0.00162 0.01558 0.01405 -0.05408 D42 -1.06081 0.00062 0.01225 0.00127 0.01395 -1.04686 D43 2.03700 0.00087 0.01341 0.00641 0.02001 2.05701 D44 -0.96562 0.00005 -0.02016 -0.01499 -0.03512 -1.00074 D45 -2.97646 0.00031 -0.03674 -0.00413 -0.04054 -3.01700 D46 1.07083 -0.00121 -0.02324 -0.01687 -0.04057 1.03025 D47 -0.94001 -0.00096 -0.03982 -0.00601 -0.04599 -0.98600 D48 -3.10212 0.00013 -0.01838 -0.00751 -0.02591 -3.12803 D49 1.17023 0.00039 -0.03496 0.00335 -0.03133 1.13890 D50 -0.15589 0.00131 0.02666 0.02542 0.05220 -0.10369 D51 1.79513 -0.00035 0.02447 0.00957 0.03422 1.82935 Item Value Threshold Converged? Maximum Force 0.011467 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.114993 0.001800 NO RMS Displacement 0.016511 0.001200 NO Predicted change in Energy=-4.902589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045080 1.809709 -0.015210 2 6 0 -0.315353 2.352297 -1.395311 3 6 0 -1.246811 3.560369 -1.261193 4 6 0 -0.686807 4.580654 -0.336567 5 6 0 0.565054 4.108791 0.357885 6 6 0 0.397953 2.713349 0.872350 7 1 0 -2.779555 2.879761 -2.571752 8 1 0 -0.195846 0.756873 0.174150 9 1 0 -0.644184 1.594211 -2.133280 10 6 0 -2.409461 3.647607 -1.905936 11 6 0 -1.208103 5.793267 -0.133729 12 1 0 0.917020 4.810964 1.140413 13 1 0 0.671531 2.504393 1.899307 14 1 0 -0.788925 6.521651 0.543862 15 1 0 -2.102795 6.145468 -0.627922 16 1 0 -3.078502 4.493255 -1.821890 17 16 0 1.810624 3.951635 -1.024135 18 8 0 0.912566 2.867550 -1.956292 19 8 0 2.992542 3.335971 -0.447813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507358 0.000000 3 C 2.462000 1.531352 0.000000 4 C 2.862380 2.494893 1.486445 0.000000 5 C 2.407745 2.633264 2.490991 1.507340 0.000000 6 C 1.341866 2.404464 2.823951 2.474876 1.496615 7 H 3.893363 2.781102 2.128402 3.502668 4.612992 8 H 1.080302 2.241176 3.320291 3.888853 3.442104 9 H 2.211693 1.107891 2.233713 3.485519 3.740491 10 C 3.541611 2.514727 1.332313 2.510186 3.766339 11 C 4.151554 3.772117 2.501701 1.335411 2.494640 12 H 3.356878 3.740813 3.466102 2.192436 1.108728 13 H 2.159049 3.442612 3.844981 3.339921 2.227423 14 H 4.802943 4.622572 3.498153 2.133788 2.773038 15 H 4.838224 4.262861 2.795796 2.130388 3.498183 16 H 4.434768 3.521458 2.130669 2.816741 4.263184 17 S 3.008224 2.686156 3.091471 2.665629 1.867117 18 O 2.409131 1.444981 2.371933 2.848900 2.648936 19 O 3.426918 3.578761 4.322505 3.885771 2.671909 6 7 8 9 10 6 C 0.000000 7 H 4.688933 0.000000 8 H 2.160528 4.326915 0.000000 9 H 3.372289 2.530753 2.495271 0.000000 10 C 4.058729 1.081604 4.193232 2.717411 0.000000 11 C 3.616284 4.111196 5.146331 4.684899 3.031144 12 H 2.177448 5.583403 4.313675 4.847879 4.658231 13 H 1.083119 5.660500 2.604292 4.338352 5.027854 14 H 4.002468 5.189704 5.806987 5.609609 4.109474 15 H 4.503776 3.860223 5.772065 5.010748 2.822530 16 H 4.744759 1.804169 5.123909 3.798333 1.081574 17 S 2.669391 4.961228 3.958323 3.579628 4.321935 18 O 2.879205 3.743086 3.197236 2.018956 3.412753 19 O 2.976975 6.167361 4.147819 4.370389 5.604005 11 12 13 14 15 11 C 0.000000 12 H 2.665428 0.000000 13 H 4.299180 2.440585 0.000000 14 H 1.079529 2.488488 4.484253 0.000000 15 H 1.081086 3.745290 5.228881 1.800235 0.000000 16 H 2.835192 4.984013 5.644965 3.866954 2.259949 17 S 3.646525 2.494443 3.455222 3.977594 4.503858 18 O 4.047072 3.656017 3.880158 4.743237 4.647765 19 O 4.876717 3.000976 3.404055 5.042962 5.821355 16 17 18 19 16 H 0.000000 17 S 4.983305 0.000000 18 O 4.311567 1.688392 0.000000 19 O 6.331269 1.451936 2.611748 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168250 -1.371640 1.321120 2 6 0 -0.405464 -1.453453 -0.070385 3 6 0 -1.534381 -0.425059 -0.184360 4 6 0 -1.065956 0.940363 0.170210 5 6 0 0.343495 0.949197 0.704480 6 6 0 0.541879 -0.142527 1.708790 7 1 0 -3.070081 -1.761793 -0.804737 8 1 0 0.265041 -2.276383 1.903463 9 1 0 -0.676476 -2.476285 -0.398701 10 6 0 -2.771641 -0.752799 -0.554269 11 6 0 -1.788751 2.054444 0.029806 12 1 0 0.654823 1.941628 1.088451 13 1 0 0.999132 0.105390 2.658845 14 1 0 -1.433020 3.038652 0.294710 15 1 0 -2.798818 2.062590 -0.355477 16 1 0 -3.579793 -0.039041 -0.639368 17 16 0 1.379785 0.431483 -0.759829 18 8 0 0.596066 -1.040041 -1.026417 19 8 0 2.733689 0.253837 -0.266367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6771166 0.9796945 0.8633908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4835480234 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008412 0.001709 0.003785 Ang= -1.07 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) = -0.338860261209E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000304737 -0.001119560 -0.000318063 2 6 -0.002033618 0.000028106 0.000170970 3 6 0.001092017 0.000015246 0.000603496 4 6 -0.000286745 -0.000631691 -0.000847720 5 6 -0.002900159 0.001363415 0.006114793 6 6 0.000551769 0.001154404 0.000196079 7 1 -0.000012483 0.000093959 0.000041374 8 1 0.000124631 0.000176480 0.000061073 9 1 0.000222326 0.000561125 -0.000486789 10 6 -0.000079936 -0.000093506 -0.000401161 11 6 -0.000400998 0.000308404 -0.000014735 12 1 0.000559104 -0.000524886 -0.001693976 13 1 0.000076929 -0.000163843 0.000152977 14 1 0.000045857 -0.000016689 0.000087867 15 1 0.000156165 0.000097453 -0.000042314 16 1 -0.000083809 -0.000128070 0.000160337 17 16 -0.000710111 0.003754636 -0.002133248 18 8 0.000340446 -0.002886999 -0.003036856 19 8 0.003643352 -0.001987983 0.001385896 ------------------------------------------------------------------- Cartesian Forces: Max 0.006114793 RMS 0.001441134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004358866 RMS 0.000714623 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -6.50D-04 DEPred=-4.90D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.7243D+00 4.8420D-01 Trust test= 1.33D+00 RLast= 1.61D-01 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01050 0.01197 0.01325 0.01748 Eigenvalues --- 0.01847 0.02030 0.02939 0.02952 0.02966 Eigenvalues --- 0.02998 0.04833 0.04976 0.05517 0.07302 Eigenvalues --- 0.08216 0.08563 0.10857 0.11811 0.13917 Eigenvalues --- 0.15920 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.16053 0.16335 0.18787 0.20511 0.24997 Eigenvalues --- 0.25025 0.25993 0.28469 0.28980 0.30964 Eigenvalues --- 0.32054 0.32753 0.32872 0.33543 0.35711 Eigenvalues --- 0.35754 0.35874 0.35919 0.36006 0.36101 Eigenvalues --- 0.37209 0.46450 0.55379 0.58268 0.59062 Eigenvalues --- 1.36678 RFO step: Lambda=-1.49560221D-04 EMin= 8.65138167D-03 Quartic linear search produced a step of 0.48351. Iteration 1 RMS(Cart)= 0.00731119 RMS(Int)= 0.00010817 Iteration 2 RMS(Cart)= 0.00007980 RMS(Int)= 0.00008185 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84849 0.00076 -0.00014 0.00146 0.00131 2.84981 R2 2.53576 0.00154 -0.00034 0.00277 0.00241 2.53817 R3 2.04148 -0.00018 -0.00146 0.00039 -0.00108 2.04040 R4 2.89384 -0.00023 -0.00265 0.00079 -0.00190 2.89194 R5 2.09361 -0.00013 -0.00036 -0.00031 -0.00067 2.09295 R6 2.73062 0.00135 0.00297 0.00073 0.00371 2.73433 R7 2.80897 0.00017 -0.00209 0.00053 -0.00160 2.80737 R8 2.51771 0.00024 0.00179 -0.00085 0.00094 2.51865 R9 2.84846 0.00050 -0.00007 0.00034 0.00029 2.84875 R10 2.52356 0.00044 0.00010 0.00091 0.00101 2.52458 R11 2.82819 -0.00025 0.00042 -0.00359 -0.00319 2.82500 R12 2.09519 -0.00135 -0.00347 -0.00344 -0.00691 2.08828 R13 3.52834 0.00316 0.01580 0.00597 0.02180 3.55014 R14 2.04680 0.00020 -0.00016 0.00084 0.00068 2.04748 R15 2.04394 -0.00009 0.00031 -0.00056 -0.00026 2.04368 R16 2.04388 -0.00004 0.00033 -0.00039 -0.00006 2.04382 R17 2.04001 0.00006 0.00009 0.00021 0.00030 2.04031 R18 2.04296 -0.00008 0.00041 -0.00059 -0.00018 2.04278 R19 3.19060 0.00282 -0.00144 0.00783 0.00645 3.19705 R20 2.74376 0.00436 0.00678 0.00125 0.00803 2.75179 A1 2.00688 0.00022 0.00055 0.00084 0.00134 2.00821 A2 2.07861 0.00000 0.00041 0.00002 0.00044 2.07906 A3 2.19745 -0.00022 -0.00081 -0.00109 -0.00190 2.19555 A4 1.88898 -0.00064 -0.00134 0.00189 0.00062 1.88961 A5 2.00070 0.00057 0.00589 0.00246 0.00830 2.00900 A6 1.90862 0.00032 -0.00381 -0.00224 -0.00612 1.90251 A7 2.00161 0.00017 -0.00165 -0.00022 -0.00190 1.99971 A8 1.84376 0.00038 0.00382 0.00271 0.00645 1.85020 A9 1.81071 -0.00076 -0.00331 -0.00502 -0.00818 1.80252 A10 1.94638 0.00077 0.00393 0.00209 0.00593 1.95231 A11 2.14132 -0.00055 -0.00216 -0.00176 -0.00389 2.13743 A12 2.19548 -0.00022 -0.00177 -0.00036 -0.00210 2.19338 A13 1.96557 0.00011 -0.00010 0.00016 0.00005 1.96562 A14 2.17814 0.00003 0.00017 0.00042 0.00058 2.17873 A15 2.13943 -0.00014 -0.00009 -0.00062 -0.00072 2.13871 A16 1.93641 -0.00016 0.00035 0.00272 0.00309 1.93951 A17 1.97203 0.00051 0.00379 0.00547 0.00899 1.98103 A18 1.81252 -0.00038 -0.01248 0.00048 -0.01205 1.80047 A19 1.96419 0.00043 0.00427 0.00640 0.01056 1.97476 A20 1.82394 -0.00020 0.00509 -0.00672 -0.00174 1.82219 A21 1.94330 -0.00034 -0.00216 -0.01011 -0.01215 1.93115 A22 2.02349 0.00014 0.00254 0.00079 0.00326 2.02675 A23 2.19028 -0.00020 -0.00137 -0.00136 -0.00270 2.18758 A24 2.06872 0.00006 -0.00106 0.00042 -0.00062 2.06811 A25 2.15317 0.00007 0.00051 0.00025 0.00075 2.15392 A26 2.15724 -0.00003 0.00024 -0.00040 -0.00017 2.15707 A27 1.97277 -0.00004 -0.00074 0.00018 -0.00057 1.97219 A28 2.16089 -0.00014 -0.00067 -0.00074 -0.00141 2.15948 A29 2.15251 0.00015 0.00087 0.00070 0.00157 2.15407 A30 1.96976 -0.00001 -0.00022 0.00009 -0.00014 1.96962 A31 1.67887 0.00026 0.00091 0.00455 0.00512 1.68399 A32 1.85973 0.00027 -0.00927 0.00147 -0.00770 1.85203 A33 1.96045 -0.00019 0.00437 -0.00783 -0.00342 1.95703 A34 2.05626 -0.00087 0.00218 -0.00702 -0.00528 2.05098 D1 -0.92154 0.00026 0.00257 0.00257 0.00512 -0.91642 D2 3.10321 0.00014 0.00126 -0.00073 0.00045 3.10366 D3 1.07890 0.00053 0.00437 0.00562 0.00987 1.08876 D4 2.24246 0.00019 -0.00283 0.01287 0.01006 2.25252 D5 -0.01597 0.00007 -0.00414 0.00957 0.00539 -0.01058 D6 -2.04028 0.00046 -0.00103 0.01591 0.01480 -2.02548 D7 -0.00799 0.00029 0.00120 0.00406 0.00523 -0.00276 D8 -3.10887 0.00012 -0.00199 0.00879 0.00683 -3.10204 D9 3.10943 0.00036 0.00706 -0.00703 -0.00005 3.10938 D10 0.00854 0.00020 0.00387 -0.00230 0.00155 0.01010 D11 0.96277 -0.00022 -0.00026 -0.00827 -0.00849 0.95427 D12 -2.17504 -0.00020 0.00239 -0.00323 -0.00084 -2.17588 D13 -3.06250 0.00013 0.00528 -0.00347 0.00185 -3.06065 D14 0.08289 0.00015 0.00792 0.00157 0.00950 0.09238 D15 -1.07993 -0.00047 0.00283 -0.00797 -0.00502 -1.08495 D16 2.06545 -0.00045 0.00547 -0.00293 0.00263 2.06809 D17 -0.89129 -0.00008 -0.02059 -0.00493 -0.02550 -0.91679 D18 1.13810 -0.00048 -0.02196 -0.00238 -0.02435 1.11374 D19 -3.03336 -0.00048 -0.02365 -0.00378 -0.02748 -3.06085 D20 -0.11721 -0.00028 -0.00347 0.00592 0.00244 -0.11477 D21 3.01443 -0.00028 -0.00638 0.00149 -0.00494 3.00949 D22 3.02045 -0.00031 -0.00622 0.00069 -0.00551 3.01494 D23 -0.13109 -0.00031 -0.00913 -0.00374 -0.01289 -0.14398 D24 -0.00491 -0.00002 -0.00630 0.00039 -0.00587 -0.01078 D25 3.14131 -0.00020 -0.00176 -0.01151 -0.01322 3.12808 D26 3.14103 0.00001 -0.00326 0.00616 0.00285 -3.13931 D27 0.00406 -0.00017 0.00128 -0.00574 -0.00450 -0.00044 D28 -0.79169 0.00029 0.00625 -0.00119 0.00505 -0.78663 D29 -3.01638 -0.00057 -0.00278 -0.01653 -0.01944 -3.03583 D30 1.15875 -0.00019 0.00584 -0.00753 -0.00181 1.15694 D31 2.35960 0.00029 0.00909 0.00312 0.01224 2.37183 D32 0.13490 -0.00057 0.00005 -0.01221 -0.01226 0.12264 D33 -1.97315 -0.00020 0.00868 -0.00322 0.00538 -1.96778 D34 3.13923 -0.00004 -0.00228 0.00336 0.00110 3.14032 D35 0.00664 -0.00013 0.00154 -0.00392 -0.00236 0.00428 D36 -0.01326 -0.00004 -0.00547 -0.00149 -0.00698 -0.02025 D37 3.13734 -0.00013 -0.00165 -0.00877 -0.01044 3.12690 D38 0.89626 -0.00057 -0.00488 -0.00503 -0.00992 0.88635 D39 -2.28305 -0.00043 -0.00195 -0.00946 -0.01147 -2.29452 D40 3.12523 0.00033 0.00386 0.00973 0.01365 3.13888 D41 -0.05408 0.00048 0.00680 0.00530 0.01210 -0.04198 D42 -1.04686 0.00003 0.00674 -0.00332 0.00355 -1.04332 D43 2.05701 0.00018 0.00967 -0.00775 0.00200 2.05900 D44 -1.00074 0.00031 -0.01698 0.00071 -0.01629 -1.01703 D45 -3.01700 0.00034 -0.01960 0.00702 -0.01252 -3.02952 D46 1.03025 -0.00010 -0.01962 0.00122 -0.01845 1.01180 D47 -0.98600 -0.00007 -0.02224 0.00753 -0.01469 -1.00069 D48 -3.12803 0.00011 -0.01253 -0.00075 -0.01344 -3.14146 D49 1.13890 0.00015 -0.01515 0.00555 -0.00967 1.12923 D50 -0.10369 0.00023 0.02524 0.00282 0.02805 -0.07565 D51 1.82935 0.00060 0.01655 0.00452 0.02098 1.85034 Item Value Threshold Converged? Maximum Force 0.004359 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.034234 0.001800 NO RMS Displacement 0.007320 0.001200 NO Predicted change in Energy=-1.480635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047786 1.807008 -0.014104 2 6 0 -0.319199 2.349406 -1.394815 3 6 0 -1.244044 3.561295 -1.260842 4 6 0 -0.690039 4.579879 -0.332097 5 6 0 0.558427 4.107690 0.368549 6 6 0 0.396374 2.710517 0.874951 7 1 0 -2.776389 2.882419 -2.573998 8 1 0 -0.193755 0.754007 0.174852 9 1 0 -0.649430 1.597947 -2.138389 10 6 0 -2.406857 3.648707 -1.906298 11 6 0 -1.208222 5.795456 -0.135595 12 1 0 0.923148 4.809772 1.140066 13 1 0 0.675460 2.496538 1.899767 14 1 0 -0.791103 6.522062 0.545419 15 1 0 -2.094785 6.153390 -0.640009 16 1 0 -3.079744 4.490576 -1.815643 17 16 0 1.802825 3.956233 -1.030692 18 8 0 0.916879 2.850786 -1.955510 19 8 0 2.994105 3.354087 -0.448677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508053 0.000000 3 C 2.462298 1.530347 0.000000 4 C 2.863987 2.498380 1.485598 0.000000 5 C 2.409784 2.640312 2.490455 1.507493 0.000000 6 C 1.343140 2.407132 2.824253 2.476242 1.494924 7 H 3.892922 2.777113 2.129163 3.501477 4.613120 8 H 1.079732 2.241626 3.323430 3.891091 3.442454 9 H 2.217717 1.107539 2.231230 3.486582 3.747328 10 C 3.540829 2.511596 1.332812 2.508515 3.765435 11 C 4.155610 3.775085 2.501788 1.335948 2.494748 12 H 3.360270 3.744657 3.466955 2.196017 1.105070 13 H 2.159036 3.444600 3.848071 3.344565 2.225789 14 H 4.805968 4.625826 3.497696 2.133618 2.771589 15 H 4.844895 4.265295 2.797884 2.131680 3.498801 16 H 4.431688 3.518851 2.131001 2.814174 4.260703 17 S 3.012869 2.686534 3.080967 2.662957 1.878654 18 O 2.406057 1.446945 2.378440 2.864859 2.666373 19 O 3.440263 3.589226 4.320238 3.884466 2.677369 6 7 8 9 10 6 C 0.000000 7 H 4.689480 0.000000 8 H 2.160167 4.330856 0.000000 9 H 3.378125 2.522613 2.504188 0.000000 10 C 4.058774 1.081469 4.196223 2.710725 0.000000 11 C 3.621158 4.109835 5.151867 4.684284 3.029958 12 H 2.180516 5.585297 4.316056 4.851504 4.660187 13 H 1.083478 5.663810 2.601400 4.343904 5.031332 14 H 4.005818 5.188364 5.810732 5.609795 4.108253 15 H 4.511580 3.860590 5.781976 5.008618 2.823883 16 H 4.742500 1.803689 5.123763 3.791819 1.081544 17 S 2.676076 4.950159 3.961555 3.577996 4.310763 18 O 2.881338 3.744831 3.188798 2.014044 3.418526 19 O 2.985696 6.167501 4.160728 4.383435 5.601951 11 12 13 14 15 11 C 0.000000 12 H 2.672382 0.000000 13 H 4.309735 2.447355 0.000000 14 H 1.079687 2.494835 4.493319 0.000000 15 H 1.080992 3.752586 5.243785 1.800206 0.000000 16 H 2.833350 4.986106 5.646416 3.865156 2.262126 17 S 3.640103 2.492900 3.462549 3.974427 4.491269 18 O 4.061925 3.663367 3.879038 4.759214 4.659169 19 O 4.870099 2.988643 3.409794 5.035087 5.811154 16 17 18 19 16 H 0.000000 17 S 4.974048 0.000000 18 O 4.322207 1.691804 0.000000 19 O 6.328653 1.456183 2.615095 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165452 -1.376596 1.321545 2 6 0 -0.408075 -1.456163 -0.070921 3 6 0 -1.530361 -0.422283 -0.187236 4 6 0 -1.065955 0.941393 0.175690 5 6 0 0.340639 0.949763 0.717871 6 6 0 0.541107 -0.147844 1.712793 7 1 0 -3.066951 -1.756011 -0.814447 8 1 0 0.265471 -2.282056 1.901165 9 1 0 -0.683172 -2.474539 -0.408376 10 6 0 -2.767830 -0.748457 -0.559617 11 6 0 -1.786131 2.056992 0.028914 12 1 0 0.663222 1.938603 1.091119 13 1 0 1.003657 0.093418 2.662406 14 1 0 -1.430936 3.039884 0.299991 15 1 0 -2.790576 2.068991 -0.370446 16 1 0 -3.577261 -0.035226 -0.636178 17 16 0 1.373164 0.431882 -0.763693 18 8 0 0.605551 -1.053505 -1.021751 19 8 0 2.733555 0.268004 -0.270796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684843 0.9803863 0.8634902 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2979940647 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000502 0.000129 -0.000123 Ang= -0.06 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) = -0.340578877763E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045224 0.000083016 -0.000246658 2 6 -0.000018536 0.000501923 0.000512971 3 6 -0.000008082 -0.000158951 0.000306431 4 6 0.000353742 0.000122066 -0.000236611 5 6 -0.001552846 0.000280540 0.001009568 6 6 0.000208760 0.000443343 -0.000419164 7 1 0.000061722 0.000078556 -0.000075690 8 1 0.000026174 -0.000059065 0.000036673 9 1 -0.000083844 -0.000088910 0.000021125 10 6 -0.000077241 -0.000145546 0.000102447 11 6 -0.000006726 -0.000113060 -0.000150804 12 1 0.000198853 0.000019590 -0.000314182 13 1 -0.000033410 -0.000149706 0.000108608 14 1 -0.000012964 -0.000051593 0.000102244 15 1 0.000063602 -0.000073544 0.000078192 16 1 0.000041646 0.000047436 -0.000056292 17 16 0.000333585 0.000681999 0.001101241 18 8 -0.000043499 -0.001147179 -0.001442472 19 8 0.000594287 -0.000270913 -0.000437629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001552846 RMS 0.000438322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090730 RMS 0.000222542 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.72D-04 DEPred=-1.48D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 2.7243D+00 2.8092D-01 Trust test= 1.16D+00 RLast= 9.36D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00858 0.01103 0.01199 0.01325 0.01723 Eigenvalues --- 0.01831 0.02029 0.02915 0.02952 0.02961 Eigenvalues --- 0.03025 0.04319 0.04972 0.05521 0.07326 Eigenvalues --- 0.08192 0.08466 0.10741 0.11839 0.13944 Eigenvalues --- 0.15916 0.15995 0.16000 0.16001 0.16004 Eigenvalues --- 0.16054 0.16809 0.18741 0.21166 0.24987 Eigenvalues --- 0.25015 0.26004 0.28433 0.28932 0.30914 Eigenvalues --- 0.32146 0.32435 0.32784 0.33148 0.35708 Eigenvalues --- 0.35754 0.35874 0.35923 0.36007 0.36128 Eigenvalues --- 0.37258 0.44926 0.54660 0.58379 0.59077 Eigenvalues --- 1.37586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.18235681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16793 -0.16793 Iteration 1 RMS(Cart)= 0.00294411 RMS(Int)= 0.00001086 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84981 -0.00025 0.00022 -0.00097 -0.00075 2.84906 R2 2.53817 0.00006 0.00040 -0.00041 0.00000 2.53816 R3 2.04040 0.00006 -0.00018 0.00021 0.00003 2.04042 R4 2.89194 -0.00006 -0.00032 -0.00072 -0.00104 2.89090 R5 2.09295 0.00007 -0.00011 0.00029 0.00018 2.09313 R6 2.73433 0.00032 0.00062 0.00024 0.00087 2.73520 R7 2.80737 0.00001 -0.00027 -0.00062 -0.00090 2.80648 R8 2.51865 -0.00001 0.00016 0.00007 0.00023 2.51888 R9 2.84875 -0.00033 0.00005 -0.00153 -0.00148 2.84726 R10 2.52458 -0.00023 0.00017 -0.00050 -0.00033 2.52424 R11 2.82500 -0.00030 -0.00054 -0.00108 -0.00161 2.82338 R12 2.08828 -0.00014 -0.00116 -0.00014 -0.00130 2.08698 R13 3.55014 0.00056 0.00366 0.00118 0.00484 3.55498 R14 2.04748 0.00012 0.00011 0.00036 0.00047 2.04795 R15 2.04368 -0.00003 -0.00004 -0.00006 -0.00010 2.04358 R16 2.04382 0.00001 -0.00001 0.00005 0.00004 2.04386 R17 2.04031 0.00002 0.00005 0.00005 0.00010 2.04042 R18 2.04278 -0.00011 -0.00003 -0.00033 -0.00036 2.04241 R19 3.19705 0.00109 0.00108 0.00347 0.00455 3.20160 R20 2.75179 0.00042 0.00135 0.00025 0.00159 2.75338 A1 2.00821 0.00007 0.00022 0.00028 0.00049 2.00871 A2 2.07906 0.00000 0.00007 0.00011 0.00019 2.07924 A3 2.19555 -0.00006 -0.00032 -0.00035 -0.00066 2.19489 A4 1.88961 -0.00023 0.00010 0.00044 0.00054 1.89015 A5 2.00900 0.00004 0.00139 -0.00146 -0.00007 2.00893 A6 1.90251 0.00022 -0.00103 0.00017 -0.00087 1.90164 A7 1.99971 0.00006 -0.00032 -0.00079 -0.00111 1.99860 A8 1.85020 0.00019 0.00108 0.00118 0.00227 1.85248 A9 1.80252 -0.00023 -0.00137 0.00075 -0.00062 1.80191 A10 1.95231 0.00017 0.00100 0.00004 0.00103 1.95334 A11 2.13743 -0.00011 -0.00065 -0.00010 -0.00075 2.13668 A12 2.19338 -0.00006 -0.00035 0.00010 -0.00026 2.19313 A13 1.96562 0.00000 0.00001 0.00013 0.00014 1.96576 A14 2.17873 0.00003 0.00010 0.00009 0.00019 2.17891 A15 2.13871 -0.00003 -0.00012 -0.00015 -0.00027 2.13843 A16 1.93951 -0.00001 0.00052 0.00116 0.00166 1.94117 A17 1.98103 0.00009 0.00151 0.00045 0.00191 1.98293 A18 1.80047 0.00006 -0.00202 0.00054 -0.00149 1.79897 A19 1.97476 0.00014 0.00177 0.00195 0.00370 1.97845 A20 1.82219 -0.00020 -0.00029 -0.00237 -0.00267 1.81953 A21 1.93115 -0.00011 -0.00204 -0.00221 -0.00423 1.92692 A22 2.02675 0.00013 0.00055 -0.00002 0.00052 2.02727 A23 2.18758 -0.00021 -0.00045 -0.00106 -0.00151 2.18607 A24 2.06811 0.00008 -0.00010 0.00111 0.00101 2.06911 A25 2.15392 0.00002 0.00013 0.00009 0.00021 2.15413 A26 2.15707 -0.00002 -0.00003 -0.00010 -0.00013 2.15694 A27 1.97219 0.00000 -0.00010 0.00002 -0.00008 1.97211 A28 2.15948 -0.00005 -0.00024 -0.00032 -0.00056 2.15892 A29 2.15407 0.00000 0.00026 -0.00004 0.00022 2.15429 A30 1.96962 0.00005 -0.00002 0.00034 0.00031 1.96993 A31 1.68399 0.00015 0.00086 0.00099 0.00183 1.68582 A32 1.85203 0.00088 -0.00129 0.00356 0.00227 1.85430 A33 1.95703 -0.00027 -0.00057 -0.00418 -0.00476 1.95227 A34 2.05098 -0.00057 -0.00089 -0.00310 -0.00401 2.04697 D1 -0.91642 0.00008 0.00086 0.00165 0.00251 -0.91391 D2 3.10366 0.00017 0.00008 0.00354 0.00361 3.10727 D3 1.08876 0.00029 0.00166 0.00337 0.00502 1.09379 D4 2.25252 0.00001 0.00169 0.00017 0.00186 2.25438 D5 -0.01058 0.00010 0.00090 0.00206 0.00296 -0.00762 D6 -2.02548 0.00022 0.00249 0.00189 0.00437 -2.02111 D7 -0.00276 0.00010 0.00088 -0.00117 -0.00030 -0.00306 D8 -3.10204 0.00000 0.00115 -0.00201 -0.00086 -3.10290 D9 3.10938 0.00018 -0.00001 0.00043 0.00042 3.10980 D10 0.01010 0.00008 0.00026 -0.00041 -0.00015 0.00995 D11 0.95427 0.00000 -0.00143 0.00036 -0.00107 0.95320 D12 -2.17588 -0.00002 -0.00014 -0.00373 -0.00387 -2.17975 D13 -3.06065 -0.00010 0.00031 -0.00191 -0.00159 -3.06224 D14 0.09238 -0.00012 0.00159 -0.00599 -0.00439 0.08799 D15 -1.08495 -0.00024 -0.00084 -0.00067 -0.00150 -1.08645 D16 2.06809 -0.00026 0.00044 -0.00475 -0.00430 2.06379 D17 -0.91679 0.00010 -0.00428 0.00121 -0.00306 -0.91984 D18 1.11374 0.00004 -0.00409 0.00243 -0.00165 1.11209 D19 -3.06085 0.00008 -0.00462 0.00242 -0.00220 -3.06304 D20 -0.11477 -0.00017 0.00041 -0.00224 -0.00183 -0.11660 D21 3.00949 -0.00003 -0.00083 0.00301 0.00218 3.01167 D22 3.01494 -0.00015 -0.00092 0.00199 0.00107 3.01601 D23 -0.14398 -0.00002 -0.00216 0.00725 0.00508 -0.13890 D24 -0.01078 -0.00009 -0.00099 -0.00190 -0.00289 -0.01367 D25 3.12808 0.00008 -0.00222 0.00585 0.00364 3.13172 D26 -3.13931 -0.00011 0.00048 -0.00657 -0.00609 3.13779 D27 -0.00044 0.00006 -0.00076 0.00119 0.00043 -0.00001 D28 -0.78663 0.00022 0.00085 0.00241 0.00326 -0.78338 D29 -3.03583 -0.00004 -0.00327 -0.00167 -0.00495 -3.04078 D30 1.15694 0.00001 -0.00030 0.00042 0.00011 1.15706 D31 2.37183 0.00009 0.00205 -0.00271 -0.00065 2.37118 D32 0.12264 -0.00017 -0.00206 -0.00678 -0.00886 0.11379 D33 -1.96778 -0.00012 0.00090 -0.00469 -0.00379 -1.97157 D34 3.14032 -0.00016 0.00018 -0.00618 -0.00600 3.13433 D35 0.00428 -0.00003 -0.00040 -0.00070 -0.00110 0.00319 D36 -0.02025 -0.00001 -0.00117 -0.00043 -0.00160 -0.02185 D37 3.12690 0.00011 -0.00175 0.00505 0.00329 3.13019 D38 0.88635 -0.00013 -0.00167 -0.00053 -0.00221 0.88414 D39 -2.29452 -0.00004 -0.00193 0.00019 -0.00174 -2.29626 D40 3.13888 0.00010 0.00229 0.00272 0.00503 -3.13927 D41 -0.04198 0.00019 0.00203 0.00345 0.00549 -0.03649 D42 -1.04332 -0.00010 0.00060 -0.00043 0.00017 -1.04314 D43 2.05900 -0.00001 0.00034 0.00030 0.00064 2.05964 D44 -1.01703 0.00015 -0.00274 0.00223 -0.00052 -1.01755 D45 -3.02952 0.00015 -0.00210 0.00542 0.00331 -3.02621 D46 1.01180 0.00008 -0.00310 0.00280 -0.00031 1.01149 D47 -1.00069 0.00008 -0.00247 0.00599 0.00352 -0.99717 D48 -3.14146 0.00007 -0.00226 0.00251 0.00024 -3.14122 D49 1.12923 0.00007 -0.00162 0.00570 0.00407 1.13330 D50 -0.07565 -0.00018 0.00471 -0.00308 0.00163 -0.07401 D51 1.85034 0.00080 0.00352 0.00021 0.00373 1.85407 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.009825 0.001800 NO RMS Displacement 0.002946 0.001200 NO Predicted change in Energy=-1.749492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046187 1.807950 -0.013376 2 6 0 -0.319989 2.349383 -1.393563 3 6 0 -1.243921 3.561264 -1.259506 4 6 0 -0.690254 4.580591 -0.332136 5 6 0 0.556520 4.109025 0.370250 6 6 0 0.397041 2.712061 0.875528 7 1 0 -2.772975 2.885021 -2.578143 8 1 0 -0.190357 0.754814 0.176281 9 1 0 -0.652899 1.597599 -2.135753 10 6 0 -2.405651 3.649348 -1.907069 11 6 0 -1.209973 5.795171 -0.134718 12 1 0 0.925067 4.812730 1.137474 13 1 0 0.676424 2.496843 1.900269 14 1 0 -0.795409 6.520140 0.549679 15 1 0 -2.097293 6.152174 -0.638048 16 1 0 -3.077062 4.492726 -1.819298 17 16 0 1.802098 3.955248 -1.031129 18 8 0 0.916805 2.846798 -1.957387 19 8 0 2.993881 3.348888 -0.452418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507657 0.000000 3 C 2.462014 1.529796 0.000000 4 C 2.864257 2.498402 1.485123 0.000000 5 C 2.409433 2.641144 2.489525 1.506708 0.000000 6 C 1.343138 2.407164 2.823521 2.476302 1.494070 7 H 3.895315 2.776199 2.129346 3.501033 4.612672 8 H 1.079746 2.241398 3.323799 3.891652 3.441828 9 H 2.217393 1.107635 2.230044 3.486068 3.748334 10 C 3.541735 2.510694 1.332934 2.508030 3.764564 11 C 4.155365 3.774946 2.501328 1.335772 2.493709 12 H 3.361026 3.744915 3.466437 2.196111 1.104382 13 H 2.158420 3.444402 3.847712 3.345661 2.225863 14 H 4.804487 4.625735 3.497036 2.133191 2.770087 15 H 4.844536 4.265071 2.797726 2.131481 3.497691 16 H 4.433461 3.518043 2.131055 2.813579 4.259609 17 S 3.010460 2.685780 3.079872 2.662980 1.881217 18 O 2.405356 1.447404 2.380386 2.868818 2.672249 19 O 3.436461 3.586990 4.319197 3.886439 2.682409 6 7 8 9 10 6 C 0.000000 7 H 4.691136 0.000000 8 H 2.159815 4.335268 0.000000 9 H 3.378197 2.519501 2.503944 0.000000 10 C 4.059118 1.081417 4.198357 2.708156 0.000000 11 C 3.620589 4.108804 5.151848 4.683384 3.029097 12 H 2.181796 5.585462 4.316798 4.851913 4.660084 13 H 1.083728 5.666146 2.599636 4.343410 5.032224 14 H 4.003695 5.187304 5.809001 5.609212 4.107302 15 H 4.510763 3.859378 5.781957 5.007349 2.823054 16 H 4.743654 1.803616 5.127123 3.789257 1.081565 17 S 2.674891 4.946709 3.958598 3.578507 4.308828 18 O 2.883351 3.741827 3.186651 2.014022 3.418381 19 O 2.985392 6.163644 4.154980 4.381739 5.600110 11 12 13 14 15 11 C 0.000000 12 H 2.672464 0.000000 13 H 4.310295 2.450921 0.000000 14 H 1.079742 2.494151 4.491915 0.000000 15 H 1.080799 3.752498 5.243854 1.800276 0.000000 16 H 2.831995 4.986175 5.648663 3.863728 2.260325 17 S 3.641627 2.491446 3.462251 3.978023 4.492911 18 O 4.066720 3.666486 3.880948 4.765553 4.663791 19 O 4.874180 2.991753 3.410531 5.041801 5.814888 16 17 18 19 16 H 0.000000 17 S 4.971549 0.000000 18 O 4.321935 1.694213 0.000000 19 O 6.327170 1.457026 2.613670 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170223 -1.370169 1.325598 2 6 0 -0.405073 -1.456301 -0.065318 3 6 0 -1.528918 -0.425310 -0.184923 4 6 0 -1.068465 0.940652 0.172459 5 6 0 0.336559 0.955036 0.716396 6 6 0 0.541877 -0.138984 1.712997 7 1 0 -3.060432 -1.763902 -0.814805 8 1 0 0.274241 -2.273239 1.908261 9 1 0 -0.680048 -2.476459 -0.397769 10 6 0 -2.764978 -0.755629 -0.558764 11 6 0 -1.792443 2.053325 0.023798 12 1 0 0.659512 1.946071 1.081377 13 1 0 1.004328 0.105129 2.662214 14 1 0 -1.441258 3.037372 0.296128 15 1 0 -2.797277 2.061198 -0.374164 16 1 0 -3.575401 -0.044127 -0.640995 17 16 0 1.371710 0.432358 -0.764903 18 8 0 0.608698 -1.058839 -1.018874 19 8 0 2.733336 0.268152 -0.273033 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6680844 0.9803149 0.8634774 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2785930153 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001721 -0.000039 -0.001004 Ang= 0.23 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) = -0.340784824961E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174832 -0.000054975 -0.000047023 2 6 0.000339618 0.000199863 0.000125089 3 6 -0.000136696 0.000017358 -0.000255015 4 6 0.000085030 -0.000045601 0.000149634 5 6 -0.000297604 0.000101623 -0.000058651 6 6 0.000076461 0.000191198 0.000038101 7 1 -0.000036630 -0.000042576 0.000080175 8 1 0.000045820 -0.000095937 0.000009083 9 1 -0.000057031 -0.000145101 0.000018114 10 6 0.000140686 0.000099674 -0.000172846 11 6 -0.000206277 0.000069059 0.000147536 12 1 0.000057284 0.000067188 0.000074056 13 1 -0.000001341 -0.000052084 0.000045551 14 1 0.000057342 0.000046458 -0.000035635 15 1 0.000049393 0.000014231 -0.000042605 16 1 -0.000031515 -0.000026375 0.000061590 17 16 0.000476416 -0.000062256 0.001037183 18 8 -0.000231904 -0.000465436 -0.000589867 19 8 -0.000154219 0.000183690 -0.000584470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037183 RMS 0.000229482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000629003 RMS 0.000124131 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.06D-05 DEPred=-1.75D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.7243D+00 8.0055D-02 Trust test= 1.18D+00 RLast= 2.67D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00817 0.01094 0.01197 0.01314 0.01707 Eigenvalues --- 0.01912 0.02026 0.02909 0.02955 0.02964 Eigenvalues --- 0.03272 0.04120 0.04970 0.05521 0.07224 Eigenvalues --- 0.07790 0.08490 0.10654 0.11938 0.13988 Eigenvalues --- 0.15910 0.15996 0.16000 0.16001 0.16004 Eigenvalues --- 0.16027 0.17240 0.18443 0.20830 0.24975 Eigenvalues --- 0.25011 0.25797 0.28548 0.29174 0.29242 Eigenvalues --- 0.31348 0.32296 0.32841 0.33148 0.35707 Eigenvalues --- 0.35754 0.35873 0.35913 0.36007 0.36155 Eigenvalues --- 0.37358 0.43556 0.54159 0.58703 0.59083 Eigenvalues --- 1.39777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.20777532D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17463 -0.14734 -0.02729 Iteration 1 RMS(Cart)= 0.00211342 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84906 0.00003 -0.00009 0.00017 0.00008 2.84914 R2 2.53816 0.00017 0.00006 -0.00004 0.00002 2.53819 R3 2.04042 0.00009 -0.00002 0.00026 0.00023 2.04066 R4 2.89090 0.00016 -0.00023 0.00026 0.00003 2.89092 R5 2.09313 0.00010 0.00001 0.00037 0.00038 2.09351 R6 2.73520 -0.00005 0.00025 -0.00058 -0.00033 2.73487 R7 2.80648 0.00021 -0.00020 0.00050 0.00030 2.80678 R8 2.51888 -0.00005 0.00007 0.00001 0.00007 2.51896 R9 2.84726 0.00001 -0.00025 -0.00010 -0.00035 2.84691 R10 2.52424 0.00017 -0.00003 0.00031 0.00027 2.52452 R11 2.82338 0.00000 -0.00037 -0.00055 -0.00092 2.82246 R12 2.08698 0.00011 -0.00042 0.00033 -0.00008 2.08690 R13 3.55498 0.00009 0.00144 -0.00051 0.00093 3.55592 R14 2.04795 0.00005 0.00010 0.00017 0.00027 2.04822 R15 2.04358 -0.00001 -0.00002 -0.00001 -0.00003 2.04355 R16 2.04386 0.00000 0.00001 0.00003 0.00004 2.04390 R17 2.04042 0.00003 0.00003 0.00009 0.00011 2.04053 R18 2.04241 -0.00002 -0.00007 -0.00006 -0.00013 2.04229 R19 3.20160 0.00049 0.00097 0.00165 0.00263 3.20422 R20 2.75338 -0.00043 0.00050 -0.00019 0.00030 2.75368 A1 2.00871 0.00000 0.00012 0.00027 0.00039 2.00909 A2 2.07924 0.00001 0.00005 -0.00005 0.00000 2.07924 A3 2.19489 -0.00001 -0.00017 -0.00027 -0.00043 2.19445 A4 1.89015 -0.00004 0.00011 0.00095 0.00106 1.89121 A5 2.00893 -0.00004 0.00021 -0.00121 -0.00100 2.00793 A6 1.90164 0.00016 -0.00032 0.00043 0.00011 1.90175 A7 1.99860 0.00002 -0.00025 -0.00010 -0.00035 1.99825 A8 1.85248 -0.00003 0.00057 -0.00057 0.00000 1.85248 A9 1.80191 -0.00007 -0.00033 0.00054 0.00021 1.80211 A10 1.95334 0.00003 0.00034 -0.00012 0.00022 1.95356 A11 2.13668 -0.00001 -0.00024 0.00004 -0.00020 2.13648 A12 2.19313 -0.00002 -0.00010 0.00007 -0.00003 2.19310 A13 1.96576 -0.00002 0.00003 0.00007 0.00009 1.96585 A14 2.17891 0.00001 0.00005 -0.00004 0.00000 2.17892 A15 2.13843 0.00001 -0.00007 -0.00004 -0.00010 2.13833 A16 1.94117 0.00002 0.00038 0.00023 0.00061 1.94178 A17 1.98293 0.00001 0.00058 0.00000 0.00057 1.98350 A18 1.79897 -0.00001 -0.00059 0.00074 0.00015 1.79913 A19 1.97845 -0.00001 0.00093 0.00008 0.00100 1.97945 A20 1.81953 -0.00004 -0.00051 -0.00070 -0.00121 1.81832 A21 1.92692 0.00002 -0.00107 -0.00039 -0.00145 1.92547 A22 2.02727 0.00004 0.00018 -0.00026 -0.00008 2.02720 A23 2.18607 -0.00007 -0.00034 -0.00030 -0.00063 2.18544 A24 2.06911 0.00003 0.00016 0.00057 0.00073 2.06984 A25 2.15413 0.00000 0.00006 -0.00001 0.00004 2.15417 A26 2.15694 -0.00001 -0.00003 -0.00003 -0.00006 2.15688 A27 1.97211 0.00001 -0.00003 0.00005 0.00002 1.97213 A28 2.15892 0.00000 -0.00014 -0.00002 -0.00016 2.15876 A29 2.15429 0.00000 0.00008 0.00000 0.00008 2.15437 A30 1.96993 0.00001 0.00005 0.00006 0.00010 1.97003 A31 1.68582 0.00008 0.00046 0.00070 0.00116 1.68697 A32 1.85430 0.00063 0.00019 0.00254 0.00273 1.85703 A33 1.95227 -0.00017 -0.00092 -0.00241 -0.00334 1.94893 A34 2.04697 -0.00019 -0.00084 -0.00146 -0.00231 2.04465 D1 -0.91391 0.00001 0.00058 0.00018 0.00076 -0.91315 D2 3.10727 0.00004 0.00064 0.00047 0.00112 3.10839 D3 1.09379 0.00004 0.00115 0.00024 0.00138 1.09517 D4 2.25438 0.00003 0.00060 0.00192 0.00252 2.25690 D5 -0.00762 0.00006 0.00066 0.00221 0.00287 -0.00475 D6 -2.02111 0.00006 0.00117 0.00197 0.00314 -2.01796 D7 -0.00306 0.00004 0.00009 0.00105 0.00114 -0.00192 D8 -3.10290 0.00003 0.00004 0.00046 0.00049 -3.10241 D9 3.10980 0.00002 0.00007 -0.00081 -0.00074 3.10905 D10 0.00995 0.00001 0.00002 -0.00141 -0.00139 0.00856 D11 0.95320 -0.00002 -0.00042 -0.00305 -0.00347 0.94974 D12 -2.17975 0.00003 -0.00070 -0.00180 -0.00250 -2.18224 D13 -3.06224 -0.00009 -0.00023 -0.00396 -0.00419 -3.06643 D14 0.08799 -0.00004 -0.00051 -0.00271 -0.00322 0.08478 D15 -1.08645 -0.00017 -0.00040 -0.00372 -0.00412 -1.09056 D16 2.06379 -0.00013 -0.00068 -0.00247 -0.00314 2.06064 D17 -0.91984 0.00011 -0.00123 0.00021 -0.00101 -0.92086 D18 1.11209 0.00012 -0.00095 0.00123 0.00027 1.11236 D19 -3.06304 0.00011 -0.00113 0.00111 -0.00002 -3.06306 D20 -0.11660 0.00000 -0.00025 0.00363 0.00338 -0.11322 D21 3.01167 0.00000 0.00025 0.00240 0.00265 3.01432 D22 3.01601 -0.00005 0.00004 0.00233 0.00236 3.01838 D23 -0.13890 -0.00004 0.00054 0.00110 0.00164 -0.13727 D24 -0.01367 0.00006 -0.00066 0.00203 0.00136 -0.01231 D25 3.13172 -0.00009 0.00027 -0.00274 -0.00247 3.12925 D26 3.13779 0.00011 -0.00099 0.00346 0.00247 3.14026 D27 -0.00001 -0.00004 -0.00005 -0.00131 -0.00136 -0.00137 D28 -0.78338 0.00001 0.00071 -0.00243 -0.00173 -0.78510 D29 -3.04078 0.00000 -0.00139 -0.00275 -0.00415 -3.04493 D30 1.15706 -0.00003 -0.00003 -0.00276 -0.00279 1.15426 D31 2.37118 0.00001 0.00022 -0.00124 -0.00102 2.37017 D32 0.11379 -0.00001 -0.00188 -0.00156 -0.00344 0.11034 D33 -1.97157 -0.00003 -0.00052 -0.00157 -0.00208 -1.97365 D34 3.13433 0.00006 -0.00102 0.00287 0.00186 3.13618 D35 0.00319 -0.00006 -0.00026 -0.00120 -0.00145 0.00173 D36 -0.02185 0.00007 -0.00047 0.00153 0.00106 -0.02079 D37 3.13019 -0.00005 0.00029 -0.00254 -0.00225 3.12794 D38 0.88414 -0.00001 -0.00066 -0.00028 -0.00094 0.88320 D39 -2.29626 0.00000 -0.00062 0.00025 -0.00037 -2.29663 D40 -3.13927 0.00002 0.00125 0.00000 0.00126 -3.13802 D41 -0.03649 0.00003 0.00129 0.00053 0.00182 -0.03467 D42 -1.04314 0.00002 0.00013 -0.00088 -0.00075 -1.04389 D43 2.05964 0.00003 0.00017 -0.00035 -0.00018 2.05946 D44 -1.01755 0.00004 -0.00053 0.00051 -0.00003 -1.01758 D45 -3.02621 0.00002 0.00024 0.00217 0.00240 -3.02381 D46 1.01149 0.00004 -0.00056 0.00079 0.00023 1.01173 D47 -0.99717 0.00002 0.00021 0.00245 0.00267 -0.99450 D48 -3.14122 0.00002 -0.00033 0.00027 -0.00006 -3.14129 D49 1.13330 0.00000 0.00045 0.00192 0.00237 1.13567 D50 -0.07401 -0.00013 0.00105 -0.00039 0.00066 -0.07336 D51 1.85407 0.00057 0.00122 0.00211 0.00332 1.85739 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.007866 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-4.870785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045793 1.808619 -0.012239 2 6 0 -0.320389 2.349194 -1.392650 3 6 0 -1.243404 3.561984 -1.260361 4 6 0 -0.691246 4.580583 -0.331036 5 6 0 0.555729 4.109584 0.370974 6 6 0 0.397927 2.712941 0.876226 7 1 0 -2.771172 2.886207 -2.580800 8 1 0 -0.188262 0.755185 0.177752 9 1 0 -0.654747 1.596198 -2.133264 10 6 0 -2.403884 3.650883 -1.910131 11 6 0 -1.212131 5.794619 -0.132367 12 1 0 0.925897 4.814053 1.136652 13 1 0 0.678081 2.497206 1.900796 14 1 0 -0.797596 6.519508 0.552227 15 1 0 -2.098505 6.152151 -0.636842 16 1 0 -3.075781 4.493865 -1.822037 17 16 0 1.801124 3.954671 -1.031105 18 8 0 0.916195 2.844571 -1.958276 19 8 0 2.993826 3.345754 -0.456581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507700 0.000000 3 C 2.463000 1.529810 0.000000 4 C 2.863918 2.498731 1.485283 0.000000 5 C 2.408967 2.641387 2.489578 1.506521 0.000000 6 C 1.343151 2.407506 2.824862 2.476260 1.493584 7 H 3.896972 2.776044 2.129392 3.501205 4.612796 8 H 1.079869 2.241536 3.325600 3.891725 3.441344 9 H 2.216911 1.107839 2.229976 3.486533 3.748809 10 C 3.543519 2.510604 1.332974 2.508189 3.764725 11 C 4.154873 3.775510 2.501601 1.335917 2.493597 12 H 3.361066 3.745147 3.466874 2.196308 1.104338 13 H 2.158205 3.444654 3.849516 3.346131 2.226003 14 H 4.803781 4.626208 3.497309 2.133283 2.769852 15 H 4.844587 4.265609 2.798023 2.131601 3.497532 16 H 4.434720 3.517978 2.131076 2.813647 4.259675 17 S 3.009107 2.684975 3.078297 2.663413 1.881710 18 O 2.405343 1.447229 2.380259 2.871500 2.674995 19 O 3.435041 3.585161 4.318210 3.888485 2.685628 6 7 8 9 10 6 C 0.000000 7 H 4.692998 0.000000 8 H 2.159697 4.338466 0.000000 9 H 3.378205 2.518664 2.503139 0.000000 10 C 4.061239 1.081400 4.201584 2.707582 0.000000 11 C 3.620260 4.109050 5.151735 4.684123 3.029245 12 H 2.182028 5.586086 4.316856 4.852358 4.660825 13 H 1.083869 5.668630 2.598859 4.343028 5.035141 14 H 4.003025 5.187652 5.808523 5.609925 4.107600 15 H 4.511065 3.859772 5.782718 5.008036 2.823271 16 H 4.745414 1.803628 5.129781 3.788765 1.081584 17 S 2.673717 4.944599 3.956728 3.578890 4.306631 18 O 2.884498 3.739778 3.185588 2.014178 3.416926 19 O 2.985887 6.161062 4.152000 4.379989 5.598320 11 12 13 14 15 11 C 0.000000 12 H 2.672654 0.000000 13 H 4.310405 2.452164 0.000000 14 H 1.079802 2.494105 4.491679 0.000000 15 H 1.080733 3.752705 5.244775 1.800334 0.000000 16 H 2.831984 4.986961 5.651337 3.863998 2.260456 17 S 3.643192 2.490728 3.461426 3.979784 4.493492 18 O 4.070197 3.668451 3.881984 4.769158 4.666336 19 O 4.877717 2.995099 3.411735 5.046314 5.817232 16 17 18 19 16 H 0.000000 17 S 4.969960 0.000000 18 O 4.321412 1.695603 0.000000 19 O 6.326354 1.457187 2.612053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173349 -1.364789 1.329986 2 6 0 -0.402610 -1.456605 -0.060338 3 6 0 -1.527770 -0.427591 -0.184683 4 6 0 -1.070613 0.940008 0.171328 5 6 0 0.334480 0.958626 0.714440 6 6 0 0.543337 -0.131858 1.713448 7 1 0 -3.056209 -1.770576 -0.812835 8 1 0 0.280731 -2.266023 1.915104 9 1 0 -0.676824 -2.478790 -0.387834 10 6 0 -2.762596 -0.760969 -0.560028 11 6 0 -1.797330 2.050894 0.021361 12 1 0 0.656992 1.951485 1.074691 13 1 0 1.006330 0.115153 2.661813 14 1 0 -1.447760 3.036263 0.291214 15 1 0 -2.801589 2.056153 -0.377914 16 1 0 -3.574575 -0.051361 -0.643516 17 16 0 1.370275 0.432396 -0.765777 18 8 0 0.610319 -1.062579 -1.015947 19 8 0 2.733059 0.267963 -0.276723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6674647 0.9802029 0.8635423 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2592399481 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001381 -0.000115 -0.000720 Ang= 0.18 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) = -0.340839774430E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101713 -0.000102482 -0.000055618 2 6 0.000264372 0.000102256 -0.000041754 3 6 -0.000193561 -0.000009550 -0.000041722 4 6 0.000004775 0.000095298 -0.000012730 5 6 0.000124845 0.000113890 -0.000266150 6 6 -0.000109736 -0.000049131 0.000214175 7 1 0.000013430 -0.000002136 -0.000004231 8 1 0.000003596 -0.000042060 -0.000013610 9 1 -0.000037696 -0.000079802 0.000030271 10 6 0.000060882 0.000014851 0.000072926 11 6 0.000025867 -0.000010848 -0.000016295 12 1 -0.000026678 0.000063738 0.000143684 13 1 0.000001775 0.000000467 -0.000000060 14 1 -0.000008159 -0.000005585 0.000006547 15 1 -0.000021473 -0.000018688 0.000016008 16 1 0.000024653 0.000017103 -0.000027477 17 16 0.000516045 -0.000246949 0.000656752 18 8 -0.000143878 -0.000170003 -0.000184972 19 8 -0.000397347 0.000329629 -0.000475742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656752 RMS 0.000172651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650540 RMS 0.000093006 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -5.49D-06 DEPred=-4.87D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.7243D+00 5.0756D-02 Trust test= 1.13D+00 RLast= 1.69D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00736 0.01077 0.01199 0.01309 0.01697 Eigenvalues --- 0.01924 0.02040 0.02944 0.02957 0.02974 Eigenvalues --- 0.03733 0.04181 0.04974 0.05532 0.07172 Eigenvalues --- 0.07621 0.08510 0.10691 0.11884 0.13761 Eigenvalues --- 0.15442 0.15992 0.15998 0.16002 0.16003 Eigenvalues --- 0.16022 0.16200 0.18413 0.20055 0.25005 Eigenvalues --- 0.25035 0.25733 0.28448 0.28903 0.29238 Eigenvalues --- 0.31344 0.32226 0.32846 0.33082 0.35706 Eigenvalues --- 0.35755 0.35873 0.35908 0.36011 0.36107 Eigenvalues --- 0.37239 0.42764 0.53835 0.58925 0.59144 Eigenvalues --- 1.38030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.26208943D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23947 -0.12696 -0.17676 0.06425 Iteration 1 RMS(Cart)= 0.00181532 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84914 0.00003 -0.00015 0.00019 0.00004 2.84918 R2 2.53819 0.00014 -0.00015 0.00028 0.00012 2.53831 R3 2.04066 0.00004 0.00013 0.00006 0.00019 2.04085 R4 2.89092 0.00009 0.00001 0.00022 0.00023 2.89116 R5 2.09351 0.00005 0.00016 0.00011 0.00027 2.09378 R6 2.73487 -0.00006 -0.00022 -0.00032 -0.00054 2.73433 R7 2.80678 0.00003 0.00007 0.00009 0.00017 2.80695 R8 2.51896 -0.00010 -0.00002 -0.00016 -0.00018 2.51878 R9 2.84691 0.00003 -0.00027 0.00026 -0.00001 2.84690 R10 2.52452 -0.00003 -0.00004 0.00004 0.00000 2.52452 R11 2.82246 0.00019 -0.00020 0.00019 -0.00001 2.82246 R12 2.08690 0.00013 0.00028 0.00011 0.00039 2.08729 R13 3.55592 0.00001 -0.00063 -0.00030 -0.00093 3.55499 R14 2.04822 0.00000 0.00007 -0.00001 0.00006 2.04828 R15 2.04355 0.00000 0.00000 0.00000 -0.00001 2.04354 R16 2.04390 0.00000 0.00002 -0.00002 0.00000 2.04390 R17 2.04053 0.00000 0.00002 0.00000 0.00002 2.04055 R18 2.04229 0.00000 -0.00006 0.00003 -0.00003 2.04226 R19 3.20422 0.00021 0.00073 0.00041 0.00114 3.20536 R20 2.75368 -0.00065 -0.00026 -0.00006 -0.00033 2.75336 A1 2.00909 -0.00001 0.00006 -0.00001 0.00005 2.00915 A2 2.07924 -0.00001 -0.00001 -0.00008 -0.00009 2.07916 A3 2.19445 0.00002 -0.00006 0.00008 0.00002 2.19447 A4 1.89121 -0.00002 0.00027 0.00014 0.00042 1.89162 A5 2.00793 -0.00006 -0.00078 -0.00024 -0.00102 2.00691 A6 1.90175 0.00013 0.00032 0.00003 0.00036 1.90210 A7 1.99825 0.00002 -0.00009 0.00006 -0.00002 1.99823 A8 1.85248 -0.00007 -0.00016 -0.00005 -0.00021 1.85227 A9 1.80211 0.00000 0.00051 0.00007 0.00057 1.80268 A10 1.95356 0.00001 -0.00021 0.00012 -0.00009 1.95347 A11 2.13648 0.00002 0.00012 0.00003 0.00015 2.13663 A12 2.19310 -0.00004 0.00010 -0.00014 -0.00005 2.19305 A13 1.96585 0.00001 0.00004 -0.00002 0.00001 1.96587 A14 2.17892 -0.00002 -0.00002 -0.00008 -0.00009 2.17882 A15 2.13833 0.00001 -0.00001 0.00010 0.00009 2.13842 A16 1.94178 -0.00004 0.00013 -0.00020 -0.00006 1.94172 A17 1.98350 -0.00001 -0.00023 0.00003 -0.00018 1.98332 A18 1.79913 -0.00004 0.00064 -0.00062 0.00002 1.79915 A19 1.97945 -0.00002 -0.00002 -0.00027 -0.00028 1.97917 A20 1.81832 0.00007 -0.00048 0.00072 0.00024 1.81856 A21 1.92547 0.00004 -0.00004 0.00040 0.00035 1.92582 A22 2.02720 -0.00003 -0.00017 0.00000 -0.00017 2.02703 A23 2.18544 0.00001 -0.00015 0.00006 -0.00009 2.18535 A24 2.06984 0.00001 0.00033 -0.00007 0.00025 2.07010 A25 2.15417 -0.00001 -0.00001 -0.00005 -0.00007 2.15410 A26 2.15688 0.00000 -0.00002 0.00000 -0.00002 2.15686 A27 1.97213 0.00001 0.00003 0.00005 0.00009 1.97222 A28 2.15876 0.00001 -0.00001 0.00001 0.00000 2.15876 A29 2.15437 -0.00001 -0.00006 -0.00002 -0.00008 2.15429 A30 1.97003 0.00001 0.00007 0.00001 0.00008 1.97011 A31 1.68697 0.00000 0.00015 0.00028 0.00044 1.68742 A32 1.85703 0.00036 0.00141 0.00070 0.00210 1.85914 A33 1.94893 -0.00005 -0.00112 -0.00042 -0.00153 1.94740 A34 2.04465 -0.00003 -0.00067 -0.00020 -0.00086 2.04379 D1 -0.91315 -0.00001 0.00014 0.00021 0.00034 -0.91281 D2 3.10839 0.00003 0.00065 0.00020 0.00085 3.10924 D3 1.09517 -0.00003 0.00026 0.00024 0.00051 1.09568 D4 2.25690 0.00000 0.00017 0.00070 0.00086 2.25776 D5 -0.00475 0.00003 0.00068 0.00069 0.00137 -0.00338 D6 -2.01796 -0.00002 0.00029 0.00073 0.00103 -2.01694 D7 -0.00192 -0.00002 -0.00010 -0.00007 -0.00017 -0.00208 D8 -3.10241 0.00001 -0.00042 0.00044 0.00002 -3.10239 D9 3.10905 -0.00002 -0.00013 -0.00060 -0.00073 3.10832 D10 0.00856 0.00000 -0.00045 -0.00009 -0.00054 0.00802 D11 0.94974 0.00006 -0.00041 -0.00063 -0.00104 0.94870 D12 -2.18224 0.00004 -0.00098 -0.00136 -0.00233 -2.18458 D13 -3.06643 -0.00002 -0.00130 -0.00079 -0.00209 -3.06852 D14 0.08478 -0.00003 -0.00187 -0.00152 -0.00339 0.08139 D15 -1.09056 -0.00005 -0.00083 -0.00071 -0.00154 -1.09211 D16 2.06064 -0.00007 -0.00141 -0.00143 -0.00284 2.05780 D17 -0.92086 0.00005 0.00105 -0.00136 -0.00032 -0.92118 D18 1.11236 0.00006 0.00144 -0.00121 0.00023 1.11259 D19 -3.06306 0.00005 0.00151 -0.00113 0.00038 -3.06268 D20 -0.11322 -0.00001 0.00045 0.00088 0.00132 -0.11190 D21 3.01432 0.00002 0.00120 0.00105 0.00224 3.01656 D22 3.01838 0.00001 0.00104 0.00164 0.00267 3.02105 D23 -0.13727 0.00003 0.00179 0.00180 0.00359 -0.13367 D24 -0.01231 0.00000 0.00038 0.00043 0.00081 -0.01150 D25 3.12925 0.00004 0.00067 0.00104 0.00170 3.13095 D26 3.14026 -0.00001 -0.00028 -0.00040 -0.00067 3.13959 D27 -0.00137 0.00003 0.00001 0.00021 0.00022 -0.00115 D28 -0.78510 -0.00002 -0.00037 -0.00071 -0.00109 -0.78619 D29 -3.04493 0.00005 -0.00030 -0.00019 -0.00048 -3.04541 D30 1.15426 0.00002 -0.00054 -0.00029 -0.00082 1.15344 D31 2.37017 -0.00004 -0.00110 -0.00087 -0.00198 2.36819 D32 0.11034 0.00003 -0.00103 -0.00035 -0.00137 0.10897 D33 -1.97365 0.00000 -0.00127 -0.00045 -0.00172 -1.97537 D34 3.13618 -0.00002 -0.00030 -0.00034 -0.00064 3.13554 D35 0.00173 0.00001 -0.00032 0.00049 0.00016 0.00190 D36 -0.02079 0.00000 0.00052 -0.00016 0.00037 -0.02043 D37 3.12794 0.00004 0.00050 0.00067 0.00117 3.12912 D38 0.88320 0.00004 0.00016 0.00026 0.00043 0.88364 D39 -2.29663 0.00001 0.00045 -0.00021 0.00025 -2.29638 D40 -3.13802 -0.00002 -0.00001 -0.00011 -0.00012 -3.13814 D41 -0.03467 -0.00004 0.00028 -0.00058 -0.00030 -0.03497 D42 -1.04389 0.00006 -0.00039 0.00070 0.00031 -1.04358 D43 2.05946 0.00004 -0.00010 0.00022 0.00012 2.05959 D44 -1.01758 0.00001 0.00098 -0.00119 -0.00020 -1.01778 D45 -3.02381 -0.00003 0.00175 -0.00104 0.00072 -3.02309 D46 1.01173 -0.00002 0.00121 -0.00138 -0.00017 1.01156 D47 -0.99450 -0.00006 0.00198 -0.00123 0.00075 -0.99375 D48 -3.14129 0.00002 0.00088 -0.00106 -0.00018 -3.14146 D49 1.13567 -0.00002 0.00165 -0.00091 0.00074 1.13641 D50 -0.07336 -0.00006 -0.00146 0.00172 0.00026 -0.07310 D51 1.85739 0.00033 -0.00013 0.00251 0.00238 1.85977 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007385 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-1.438870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045683 1.808778 -0.011158 2 6 0 -0.320705 2.348710 -1.391758 3 6 0 -1.243403 3.561994 -1.260347 4 6 0 -0.691310 4.580573 -0.330819 5 6 0 0.556036 4.109837 0.370693 6 6 0 0.398282 2.713522 0.876854 7 1 0 -2.769642 2.887612 -2.583062 8 1 0 -0.187627 0.755228 0.179163 9 1 0 -0.656029 1.594597 -2.131011 10 6 0 -2.402692 3.652010 -1.911898 11 6 0 -1.213242 5.793968 -0.130967 12 1 0 0.926350 4.814696 1.136238 13 1 0 0.678735 2.498113 1.901447 14 1 0 -0.799155 6.518664 0.554115 15 1 0 -2.100503 6.150771 -0.634369 16 1 0 -3.073483 4.496050 -1.825532 17 16 0 1.800373 3.954397 -1.031607 18 8 0 0.915328 2.843287 -1.958558 19 8 0 2.994237 3.344970 -0.460489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507721 0.000000 3 C 2.463488 1.529934 0.000000 4 C 2.863890 2.498831 1.485373 0.000000 5 C 2.408890 2.641302 2.489660 1.506514 0.000000 6 C 1.343217 2.407619 2.825361 2.476200 1.493580 7 H 3.898528 2.776132 2.129265 3.501168 4.612877 8 H 1.079971 2.241581 3.326377 3.891920 3.441383 9 H 2.216342 1.107981 2.230182 3.486831 3.748874 10 C 3.544828 2.510738 1.332881 2.508160 3.764824 11 C 4.154430 3.775714 2.501623 1.335919 2.493653 12 H 3.361088 3.745264 3.467090 2.196337 1.104544 13 H 2.158245 3.444765 3.850117 3.346144 2.226189 14 H 4.803153 4.626429 3.497360 2.133291 2.769951 15 H 4.843922 4.265792 2.797898 2.131546 3.497536 16 H 4.436322 3.518098 2.130983 2.813549 4.259809 17 S 3.008807 2.684569 3.077478 2.663021 1.881217 18 O 2.405435 1.446943 2.379949 2.872105 2.675566 19 O 3.435534 3.584499 4.317923 3.889317 2.687137 6 7 8 9 10 6 C 0.000000 7 H 4.694365 0.000000 8 H 2.159855 4.340938 0.000000 9 H 3.377990 2.518650 2.502168 0.000000 10 C 4.062431 1.081396 4.203616 2.707727 0.000000 11 C 3.619649 4.108778 5.151404 4.684589 3.028942 12 H 2.181987 5.586341 4.316968 4.852615 4.661061 13 H 1.083904 5.670435 2.598941 4.342655 5.036692 14 H 4.002139 5.187411 5.807903 5.610420 4.107341 15 H 4.510255 3.859191 5.782111 5.008509 2.822624 16 H 4.746941 1.803675 5.132320 3.788909 1.081584 17 S 2.673547 4.942679 3.956360 3.579281 4.304892 18 O 2.885089 3.737776 3.185333 2.014480 3.415474 19 O 2.987674 6.159284 4.152128 4.379370 5.597115 11 12 13 14 15 11 C 0.000000 12 H 2.672571 0.000000 13 H 4.309634 2.452227 0.000000 14 H 1.079810 2.493941 4.490467 0.000000 15 H 1.080719 3.752597 5.243705 1.800374 0.000000 16 H 2.831367 4.987212 5.653430 3.863451 2.259128 17 S 3.643768 2.490699 3.461451 3.980894 4.494295 18 O 4.071537 3.669379 3.882623 4.770888 4.667779 19 O 4.879452 2.997630 3.414302 5.048918 5.818860 16 17 18 19 16 H 0.000000 17 S 4.967713 0.000000 18 O 4.319715 1.696204 0.000000 19 O 6.324994 1.457014 2.611084 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174609 -1.362275 1.332642 2 6 0 -0.401307 -1.456863 -0.057536 3 6 0 -1.527230 -0.428795 -0.184307 4 6 0 -1.071323 0.939645 0.170453 5 6 0 0.333881 0.960151 0.713190 6 6 0 0.543568 -0.128362 1.714166 7 1 0 -3.053551 -1.773202 -0.814133 8 1 0 0.283213 -2.262658 1.919030 9 1 0 -0.675104 -2.480253 -0.382083 10 6 0 -2.761034 -0.763166 -0.561789 11 6 0 -1.799656 2.049492 0.020617 12 1 0 0.655528 1.954009 1.072088 13 1 0 1.006393 0.120456 2.662180 14 1 0 -1.451291 3.035417 0.290032 15 1 0 -2.804394 2.053097 -0.377432 16 1 0 -3.572992 -0.053910 -0.648424 17 16 0 1.369461 0.432410 -0.766014 18 8 0 0.610942 -1.064332 -1.014049 19 8 0 2.733030 0.268021 -0.279657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6670349 0.9801688 0.8636848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2537359786 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000651 -0.000025 -0.000343 Ang= 0.08 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) = -0.340860779029E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034877 -0.000051603 0.000034108 2 6 0.000082149 0.000007623 -0.000055920 3 6 -0.000005341 -0.000005548 0.000019088 4 6 -0.000069641 0.000039884 -0.000017173 5 6 0.000168620 0.000118960 -0.000104733 6 6 -0.000139022 -0.000165230 0.000147676 7 1 -0.000005965 -0.000012018 0.000003796 8 1 -0.000010146 0.000016415 -0.000010414 9 1 -0.000012752 0.000000926 0.000013437 10 6 0.000000082 0.000029212 -0.000009128 11 6 0.000025153 -0.000037351 0.000026918 12 1 -0.000040403 0.000021328 0.000070226 13 1 -0.000008107 0.000021190 -0.000022479 14 1 -0.000000467 0.000000494 -0.000012841 15 1 -0.000013305 0.000000909 -0.000004142 16 1 0.000000986 0.000001126 -0.000008247 17 16 0.000507855 -0.000185356 0.000316741 18 8 -0.000080732 -0.000095773 -0.000075910 19 8 -0.000364087 0.000294811 -0.000311002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507855 RMS 0.000124784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543546 RMS 0.000068670 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -2.10D-06 DEPred=-1.44D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 2.7243D+00 3.0486D-02 Trust test= 1.46D+00 RLast= 1.02D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00602 0.01163 0.01206 0.01364 0.01702 Eigenvalues --- 0.01980 0.02045 0.02907 0.02954 0.02958 Eigenvalues --- 0.03919 0.04407 0.04703 0.05289 0.07279 Eigenvalues --- 0.07760 0.08331 0.10739 0.11481 0.11949 Eigenvalues --- 0.15479 0.15991 0.15998 0.16002 0.16009 Eigenvalues --- 0.16035 0.16122 0.18557 0.20657 0.25004 Eigenvalues --- 0.25027 0.25895 0.28555 0.28695 0.29161 Eigenvalues --- 0.31319 0.32397 0.32859 0.32921 0.35715 Eigenvalues --- 0.35756 0.35876 0.35895 0.36006 0.36080 Eigenvalues --- 0.36881 0.43172 0.54479 0.59097 0.59522 Eigenvalues --- 1.22771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.89911675D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89340 -0.92200 -0.07661 0.12743 -0.02223 Iteration 1 RMS(Cart)= 0.00200093 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 0.00005 0.00014 -0.00014 0.00000 2.84918 R2 2.53831 0.00003 0.00016 -0.00030 -0.00013 2.53818 R3 2.04085 -0.00002 0.00014 -0.00011 0.00003 2.04088 R4 2.89116 0.00001 0.00028 -0.00017 0.00011 2.89126 R5 2.09378 -0.00001 0.00020 -0.00007 0.00013 2.09391 R6 2.73433 0.00000 -0.00048 -0.00004 -0.00052 2.73380 R7 2.80695 -0.00001 0.00020 -0.00014 0.00006 2.80701 R8 2.51878 0.00001 -0.00016 0.00015 -0.00001 2.51877 R9 2.84690 0.00004 0.00016 -0.00008 0.00008 2.84698 R10 2.52452 -0.00004 0.00005 -0.00014 -0.00009 2.52444 R11 2.82246 0.00019 0.00012 0.00003 0.00015 2.82261 R12 2.08729 0.00005 0.00033 -0.00008 0.00025 2.08754 R13 3.55499 0.00009 -0.00088 -0.00003 -0.00091 3.55407 R14 2.04828 -0.00003 0.00002 -0.00009 -0.00008 2.04820 R15 2.04354 0.00001 0.00000 0.00003 0.00003 2.04357 R16 2.04390 0.00000 -0.00001 0.00001 0.00001 2.04390 R17 2.04055 -0.00001 0.00001 -0.00002 -0.00002 2.04053 R18 2.04226 0.00001 0.00002 0.00000 0.00002 2.04228 R19 3.20536 0.00015 0.00061 0.00047 0.00108 3.20644 R20 2.75336 -0.00054 -0.00029 -0.00026 -0.00055 2.75281 A1 2.00915 0.00000 0.00001 -0.00002 -0.00001 2.00914 A2 2.07916 -0.00001 -0.00009 0.00001 -0.00008 2.07908 A3 2.19447 0.00001 0.00006 0.00002 0.00008 2.19455 A4 1.89162 -0.00002 0.00030 -0.00002 0.00028 1.89190 A5 2.00691 -0.00002 -0.00070 -0.00002 -0.00071 2.00620 A6 1.90210 0.00009 0.00027 0.00002 0.00028 1.90239 A7 1.99823 0.00000 0.00006 -0.00025 -0.00019 1.99804 A8 1.85227 -0.00005 -0.00028 0.00025 -0.00004 1.85223 A9 1.80268 0.00000 0.00039 0.00007 0.00046 1.80314 A10 1.95347 0.00001 -0.00007 0.00004 -0.00003 1.95344 A11 2.13663 0.00000 0.00013 -0.00006 0.00007 2.13670 A12 2.19305 -0.00001 -0.00006 0.00002 -0.00004 2.19302 A13 1.96587 0.00001 0.00000 -0.00001 -0.00001 1.96585 A14 2.17882 0.00000 -0.00009 0.00008 0.00000 2.17882 A15 2.13842 -0.00001 0.00010 -0.00007 0.00002 2.13844 A16 1.94172 -0.00006 -0.00018 -0.00031 -0.00049 1.94122 A17 1.98332 0.00000 -0.00018 -0.00015 -0.00033 1.98299 A18 1.79915 -0.00003 -0.00009 -0.00018 -0.00027 1.79888 A19 1.97917 0.00000 -0.00044 -0.00006 -0.00050 1.97867 A20 1.81856 0.00009 0.00049 0.00064 0.00113 1.81969 A21 1.92582 0.00002 0.00053 0.00013 0.00066 1.92648 A22 2.02703 -0.00002 -0.00013 0.00003 -0.00010 2.02693 A23 2.18535 0.00003 0.00004 0.00004 0.00008 2.18542 A24 2.07010 0.00000 0.00009 -0.00004 0.00004 2.07014 A25 2.15410 -0.00001 -0.00007 0.00000 -0.00007 2.15403 A26 2.15686 0.00001 0.00000 0.00006 0.00005 2.15692 A27 1.97222 0.00000 0.00007 -0.00006 0.00002 1.97223 A28 2.15876 0.00001 0.00003 -0.00001 0.00002 2.15878 A29 2.15429 -0.00001 -0.00006 0.00000 -0.00006 2.15423 A30 1.97011 0.00000 0.00003 0.00001 0.00004 1.97015 A31 1.68742 -0.00005 0.00028 -0.00009 0.00019 1.68761 A32 1.85914 0.00018 0.00139 0.00031 0.00170 1.86083 A33 1.94740 0.00000 -0.00085 -0.00016 -0.00100 1.94639 A34 2.04379 0.00003 -0.00040 -0.00010 -0.00050 2.04330 D1 -0.91281 -0.00002 0.00014 -0.00025 -0.00011 -0.91292 D2 3.10924 0.00001 0.00035 0.00013 0.00048 3.10972 D3 1.09568 -0.00004 0.00010 0.00004 0.00015 1.09582 D4 2.25776 -0.00002 0.00073 -0.00077 -0.00004 2.25772 D5 -0.00338 0.00001 0.00095 -0.00039 0.00055 -0.00283 D6 -2.01694 -0.00004 0.00070 -0.00048 0.00022 -2.01672 D7 -0.00208 -0.00002 -0.00004 0.00028 0.00025 -0.00183 D8 -3.10239 0.00000 0.00025 -0.00050 -0.00025 -3.10264 D9 3.10832 -0.00002 -0.00068 0.00085 0.00017 3.10849 D10 0.00802 0.00000 -0.00039 0.00006 -0.00033 0.00769 D11 0.94870 0.00004 -0.00090 -0.00041 -0.00131 0.94739 D12 -2.18458 0.00004 -0.00163 -0.00041 -0.00204 -2.18661 D13 -3.06852 0.00000 -0.00154 -0.00065 -0.00219 -3.07071 D14 0.08139 0.00000 -0.00226 -0.00065 -0.00292 0.07847 D15 -1.09211 -0.00003 -0.00122 -0.00054 -0.00176 -1.09386 D16 2.05780 -0.00003 -0.00194 -0.00055 -0.00249 2.05532 D17 -0.92118 0.00002 -0.00050 -0.00130 -0.00180 -0.92298 D18 1.11259 0.00002 -0.00017 -0.00119 -0.00135 1.11124 D19 -3.06268 0.00000 -0.00004 -0.00133 -0.00137 -3.06405 D20 -0.11190 0.00001 0.00133 0.00087 0.00220 -0.10970 D21 3.01656 0.00002 0.00159 0.00108 0.00267 3.01923 D22 3.02105 0.00001 0.00209 0.00087 0.00296 3.02401 D23 -0.13367 0.00002 0.00234 0.00109 0.00343 -0.13024 D24 -0.01150 0.00001 0.00086 0.00026 0.00112 -0.01038 D25 3.13095 0.00001 0.00092 -0.00003 0.00089 3.13184 D26 3.13959 0.00001 0.00003 0.00025 0.00029 3.13987 D27 -0.00115 0.00001 0.00009 -0.00004 0.00005 -0.00109 D28 -0.78619 -0.00004 -0.00115 -0.00073 -0.00188 -0.78807 D29 -3.04541 0.00003 -0.00022 -0.00025 -0.00047 -3.04588 D30 1.15344 0.00003 -0.00071 -0.00022 -0.00093 1.15251 D31 2.36819 -0.00004 -0.00140 -0.00094 -0.00234 2.36584 D32 0.10897 0.00002 -0.00047 -0.00046 -0.00093 0.10804 D33 -1.97537 0.00002 -0.00096 -0.00043 -0.00138 -1.97675 D34 3.13554 0.00001 0.00003 0.00018 0.00021 3.13576 D35 0.00190 0.00000 0.00025 -0.00030 -0.00005 0.00185 D36 -0.02043 0.00001 0.00031 0.00042 0.00073 -0.01970 D37 3.12912 0.00000 0.00053 -0.00006 0.00047 3.12958 D38 0.88364 0.00004 0.00042 0.00012 0.00055 0.88418 D39 -2.29638 0.00002 0.00016 0.00086 0.00102 -2.29537 D40 -3.13814 -0.00003 -0.00037 -0.00041 -0.00077 -3.13891 D41 -0.03497 -0.00004 -0.00063 0.00033 -0.00030 -0.03527 D42 -1.04358 0.00005 0.00036 0.00013 0.00049 -1.04309 D43 2.05959 0.00003 0.00009 0.00087 0.00096 2.06055 D44 -1.01778 0.00000 -0.00049 -0.00102 -0.00151 -1.01930 D45 -3.02309 -0.00003 -0.00006 -0.00090 -0.00096 -3.02405 D46 1.01156 -0.00005 -0.00053 -0.00120 -0.00173 1.00983 D47 -0.99375 -0.00008 -0.00010 -0.00108 -0.00118 -0.99493 D48 -3.14146 0.00001 -0.00048 -0.00082 -0.00130 3.14042 D49 1.13641 -0.00002 -0.00005 -0.00069 -0.00074 1.13567 D50 -0.07310 -0.00001 0.00067 0.00162 0.00228 -0.07082 D51 1.85977 0.00017 0.00211 0.00187 0.00398 1.86375 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008577 0.001800 NO RMS Displacement 0.002001 0.001200 NO Predicted change in Energy=-8.878405D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046205 1.808809 -0.009862 2 6 0 -0.321038 2.347983 -1.390798 3 6 0 -1.243064 3.561972 -1.260532 4 6 0 -0.691248 4.580250 -0.330459 5 6 0 0.556725 4.109780 0.370209 6 6 0 0.398455 2.713820 0.877425 7 1 0 -2.768061 2.888833 -2.585262 8 1 0 -0.188795 0.755447 0.181103 9 1 0 -0.657395 1.593068 -2.128861 10 6 0 -2.401188 3.653183 -1.913974 11 6 0 -1.214169 5.792924 -0.129134 12 1 0 0.926939 4.814836 1.135813 13 1 0 0.678688 2.499055 1.902169 14 1 0 -0.800182 6.517470 0.556153 15 1 0 -2.102124 6.149300 -0.631635 16 1 0 -3.071098 4.498074 -1.829054 17 16 0 1.799433 3.954762 -1.032933 18 8 0 0.914855 2.841176 -1.958403 19 8 0 2.995340 3.347034 -0.465028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507722 0.000000 3 C 2.463783 1.529991 0.000000 4 C 2.863520 2.498878 1.485405 0.000000 5 C 2.408826 2.641125 2.489710 1.506557 0.000000 6 C 1.343147 2.407559 2.825740 2.475883 1.493660 7 H 3.899698 2.776182 2.129235 3.501168 4.612995 8 H 1.079987 2.241547 3.326617 3.891436 3.441382 9 H 2.215909 1.108048 2.230154 3.486926 3.748770 10 C 3.545886 2.510833 1.332875 2.508161 3.765000 11 C 4.153497 3.775858 2.501609 1.335873 2.493669 12 H 3.360920 3.745207 3.467139 2.196250 1.104678 13 H 2.158187 3.444693 3.850404 3.345553 2.226255 14 H 4.802119 4.626535 3.497351 2.133254 2.769973 15 H 4.842857 4.265983 2.797814 2.131478 3.497544 16 H 4.437520 3.518208 2.131012 2.813579 4.260121 17 S 3.009679 2.684438 3.076179 2.662366 1.880734 18 O 2.405458 1.446667 2.379745 2.873003 2.675826 19 O 3.438649 3.585180 4.317765 3.889711 2.688167 6 7 8 9 10 6 C 0.000000 7 H 4.695493 0.000000 8 H 2.159850 4.342434 0.000000 9 H 3.377670 2.518377 2.501425 0.000000 10 C 4.063534 1.081413 4.204867 2.707594 0.000000 11 C 3.618646 4.108636 5.150128 4.684837 3.028723 12 H 2.181818 5.586494 4.316825 4.852629 4.661231 13 H 1.083862 5.671777 2.598993 4.342250 5.037917 14 H 4.000963 5.187296 5.806494 5.610653 4.107176 15 H 4.509177 3.858857 5.780573 5.008810 2.822133 16 H 4.748303 1.803702 5.133777 3.788787 1.081588 17 S 2.674349 4.940439 3.957594 3.579757 4.302604 18 O 2.885274 3.736187 3.185246 2.014646 3.414304 19 O 2.991145 6.158095 4.156023 4.380321 5.596042 11 12 13 14 15 11 C 0.000000 12 H 2.672282 0.000000 13 H 4.307978 2.451892 0.000000 14 H 1.079801 2.493575 4.488483 0.000000 15 H 1.080729 3.752318 5.241886 1.800401 0.000000 16 H 2.830998 4.987492 5.654998 3.863189 2.258156 17 S 3.643829 2.490870 3.462655 3.981290 4.494350 18 O 4.073302 3.670103 3.882891 4.772786 4.669707 19 O 4.880078 2.999236 3.419000 5.049798 5.819329 16 17 18 19 16 H 0.000000 17 S 4.964984 0.000000 18 O 4.318549 1.696776 0.000000 19 O 6.323537 1.456723 2.610456 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173859 -1.360744 1.335300 2 6 0 -0.400878 -1.457143 -0.055244 3 6 0 -1.526598 -0.429118 -0.184815 4 6 0 -1.071329 0.939551 0.170012 5 6 0 0.333964 0.960695 0.712617 6 6 0 0.542834 -0.126460 1.715358 7 1 0 -3.051586 -1.773755 -0.817272 8 1 0 0.281716 -2.260390 1.922986 9 1 0 -0.674921 -2.481195 -0.377714 10 6 0 -2.759487 -0.763500 -0.565249 11 6 0 -1.800400 2.048945 0.020818 12 1 0 0.655047 1.955041 1.071079 13 1 0 1.004690 0.123680 2.663449 14 1 0 -1.452449 3.035047 0.290078 15 1 0 -2.805345 2.051957 -0.376740 16 1 0 -3.571070 -0.054152 -0.654653 17 16 0 1.368793 0.432050 -0.766174 18 8 0 0.611921 -1.066607 -1.011574 19 8 0 2.733260 0.268807 -0.282828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6661103 0.9801636 0.8638833 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2454253198 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 0.000108 -0.000105 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) = -0.340874268580E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015476 -0.000081927 0.000025931 2 6 -0.000042521 -0.000049794 -0.000081284 3 6 0.000017840 0.000007529 0.000041283 4 6 -0.000084349 -0.000009722 -0.000056186 5 6 0.000112843 0.000109470 0.000054158 6 6 -0.000090021 -0.000113561 0.000136248 7 1 0.000000240 0.000000078 -0.000005956 8 1 -0.000010760 0.000022815 -0.000006903 9 1 0.000012408 0.000034517 -0.000014311 10 6 -0.000014856 0.000002911 0.000006199 11 6 0.000018069 0.000016104 0.000013533 12 1 -0.000011372 0.000001021 0.000006770 13 1 0.000006104 0.000022154 -0.000011279 14 1 -0.000007367 0.000002626 -0.000001427 15 1 -0.000013761 0.000006944 0.000000238 16 1 0.000002139 -0.000003597 -0.000005348 17 16 0.000377802 -0.000140844 0.000066789 18 8 -0.000015156 -0.000026806 -0.000024901 19 8 -0.000241806 0.000200084 -0.000143551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377802 RMS 0.000082757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337949 RMS 0.000045331 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.35D-06 DEPred=-8.88D-07 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 2.7243D+00 3.4061D-02 Trust test= 1.52D+00 RLast= 1.14D-02 DXMaxT set to 1.62D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00529 0.01170 0.01202 0.01338 0.01702 Eigenvalues --- 0.01942 0.02044 0.02877 0.02958 0.02959 Eigenvalues --- 0.03995 0.04046 0.04887 0.05184 0.07258 Eigenvalues --- 0.07928 0.08131 0.10623 0.11471 0.11951 Eigenvalues --- 0.15569 0.15991 0.15999 0.16005 0.16010 Eigenvalues --- 0.16061 0.16142 0.18438 0.20745 0.24994 Eigenvalues --- 0.25109 0.25820 0.28375 0.28690 0.29370 Eigenvalues --- 0.31422 0.32508 0.32857 0.33059 0.35419 Eigenvalues --- 0.35758 0.35806 0.35875 0.35942 0.36022 Eigenvalues --- 0.36347 0.41791 0.54463 0.59346 0.59527 Eigenvalues --- 1.07640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.96864473D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71908 -0.96193 0.13622 0.11989 -0.01325 Iteration 1 RMS(Cart)= 0.00115209 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84918 0.00008 -0.00003 0.00023 0.00021 2.84939 R2 2.53818 0.00007 -0.00013 0.00019 0.00006 2.53824 R3 2.04088 -0.00002 -0.00005 0.00000 -0.00005 2.04083 R4 2.89126 0.00001 0.00000 0.00014 0.00014 2.89140 R5 2.09391 -0.00002 -0.00001 0.00001 0.00000 2.09391 R6 2.73380 0.00004 -0.00020 0.00002 -0.00017 2.73363 R7 2.80701 -0.00001 -0.00004 0.00007 0.00002 2.80703 R8 2.51877 0.00001 0.00003 -0.00002 0.00001 2.51878 R9 2.84698 0.00008 0.00008 0.00027 0.00035 2.84733 R10 2.52444 0.00003 -0.00010 0.00016 0.00006 2.52450 R11 2.82261 0.00015 0.00019 0.00017 0.00036 2.82297 R12 2.08754 0.00000 0.00008 -0.00002 0.00005 2.08759 R13 3.55407 0.00013 -0.00047 0.00027 -0.00020 3.55388 R14 2.04820 -0.00001 -0.00009 0.00002 -0.00007 2.04813 R15 2.04357 0.00000 0.00003 0.00000 0.00002 2.04359 R16 2.04390 0.00000 0.00000 -0.00002 -0.00002 2.04389 R17 2.04053 0.00000 -0.00003 0.00002 0.00000 2.04052 R18 2.04228 0.00001 0.00003 0.00002 0.00005 2.04234 R19 3.20644 0.00008 0.00028 0.00015 0.00043 3.20687 R20 2.75281 -0.00034 -0.00033 -0.00009 -0.00042 2.75239 A1 2.00914 0.00000 -0.00005 0.00000 -0.00005 2.00909 A2 2.07908 -0.00001 -0.00003 -0.00002 -0.00005 2.07902 A3 2.19455 0.00001 0.00009 0.00002 0.00011 2.19466 A4 1.89190 -0.00002 -0.00001 -0.00005 -0.00005 1.89185 A5 2.00620 0.00001 -0.00016 0.00021 0.00005 2.00625 A6 1.90239 0.00004 0.00010 -0.00010 0.00000 1.90239 A7 1.99804 0.00000 -0.00011 0.00002 -0.00009 1.99795 A8 1.85223 -0.00002 0.00005 0.00013 0.00019 1.85242 A9 1.80314 -0.00001 0.00016 -0.00023 -0.00007 1.80306 A10 1.95344 0.00002 -0.00001 0.00012 0.00011 1.95354 A11 2.13670 -0.00002 0.00003 -0.00008 -0.00006 2.13665 A12 2.19302 -0.00001 -0.00002 -0.00003 -0.00005 2.19297 A13 1.96585 0.00001 -0.00002 -0.00005 -0.00007 1.96578 A14 2.17882 0.00001 0.00002 0.00007 0.00010 2.17891 A15 2.13844 -0.00002 0.00000 -0.00003 -0.00002 2.13842 A16 1.94122 -0.00005 -0.00038 -0.00011 -0.00050 1.94072 A17 1.98299 0.00000 -0.00023 0.00015 -0.00008 1.98292 A18 1.79888 -0.00002 -0.00024 -0.00011 -0.00034 1.79853 A19 1.97867 0.00001 -0.00035 0.00008 -0.00026 1.97841 A20 1.81969 0.00005 0.00085 0.00016 0.00101 1.82070 A21 1.92648 0.00000 0.00049 -0.00020 0.00029 1.92677 A22 2.02693 -0.00002 -0.00002 0.00000 -0.00001 2.02691 A23 2.18542 0.00003 0.00012 0.00008 0.00021 2.18563 A24 2.07014 -0.00001 -0.00010 -0.00010 -0.00019 2.06994 A25 2.15403 0.00000 -0.00004 0.00000 -0.00003 2.15400 A26 2.15692 0.00000 0.00005 0.00000 0.00005 2.15696 A27 1.97223 0.00000 -0.00001 0.00000 -0.00002 1.97222 A28 2.15878 0.00001 0.00002 0.00003 0.00005 2.15884 A29 2.15423 0.00000 -0.00003 0.00003 0.00000 2.15423 A30 1.97015 -0.00001 0.00001 -0.00007 -0.00006 1.97009 A31 1.68761 -0.00004 -0.00007 0.00005 -0.00002 1.68759 A32 1.86083 0.00004 0.00045 0.00005 0.00050 1.86133 A33 1.94639 0.00004 -0.00006 0.00010 0.00004 1.94644 A34 2.04330 0.00004 0.00004 0.00001 0.00005 2.04335 D1 -0.91292 -0.00001 -0.00021 0.00007 -0.00014 -0.91306 D2 3.10972 0.00000 0.00007 -0.00008 -0.00001 3.10971 D3 1.09582 -0.00002 -0.00010 0.00015 0.00005 1.09587 D4 2.25772 -0.00001 -0.00048 0.00018 -0.00030 2.25742 D5 -0.00283 0.00000 -0.00020 0.00003 -0.00017 -0.00300 D6 -2.01672 -0.00002 -0.00037 0.00026 -0.00011 -2.01683 D7 -0.00183 -0.00001 0.00009 -0.00006 0.00003 -0.00180 D8 -3.10264 0.00000 -0.00025 0.00034 0.00008 -3.10256 D9 3.10849 -0.00001 0.00038 -0.00019 0.00020 3.10869 D10 0.00769 0.00000 0.00004 0.00022 0.00025 0.00794 D11 0.94739 0.00003 -0.00033 -0.00013 -0.00046 0.94694 D12 -2.18661 0.00002 -0.00068 -0.00008 -0.00076 -2.18737 D13 -3.07071 0.00002 -0.00064 0.00013 -0.00051 -3.07122 D14 0.07847 0.00002 -0.00099 0.00018 -0.00081 0.07766 D15 -1.09386 0.00001 -0.00047 -0.00006 -0.00053 -1.09440 D16 2.05532 0.00000 -0.00082 -0.00001 -0.00083 2.05448 D17 -0.92298 0.00000 -0.00115 -0.00048 -0.00163 -0.92461 D18 1.11124 -0.00001 -0.00108 -0.00051 -0.00159 1.10965 D19 -3.06405 -0.00002 -0.00110 -0.00055 -0.00165 -3.06570 D20 -0.10970 0.00001 0.00088 0.00020 0.00108 -0.10862 D21 3.01923 0.00000 0.00112 0.00027 0.00139 3.02063 D22 3.02401 0.00001 0.00124 0.00015 0.00139 3.02541 D23 -0.13024 0.00001 0.00149 0.00022 0.00171 -0.12854 D24 -0.01038 0.00000 0.00042 -0.00018 0.00024 -0.01014 D25 3.13184 0.00001 0.00053 -0.00010 0.00043 3.13227 D26 3.13987 -0.00001 0.00002 -0.00013 -0.00010 3.13977 D27 -0.00109 0.00000 0.00014 -0.00004 0.00009 -0.00100 D28 -0.78807 -0.00003 -0.00086 -0.00023 -0.00109 -0.78917 D29 -3.04588 0.00000 0.00015 -0.00037 -0.00022 -3.04610 D30 1.15251 0.00001 -0.00017 -0.00014 -0.00031 1.15220 D31 2.36584 -0.00002 -0.00110 -0.00030 -0.00140 2.36445 D32 0.10804 0.00000 -0.00009 -0.00044 -0.00052 0.10751 D33 -1.97675 0.00001 -0.00041 -0.00021 -0.00061 -1.97737 D34 3.13576 0.00000 0.00003 -0.00015 -0.00012 3.13564 D35 0.00185 0.00001 0.00007 0.00002 0.00009 0.00194 D36 -0.01970 -0.00001 0.00030 -0.00008 0.00022 -0.01948 D37 3.12958 0.00000 0.00034 0.00009 0.00043 3.13001 D38 0.88418 0.00002 0.00036 0.00014 0.00050 0.88468 D39 -2.29537 0.00000 0.00069 -0.00023 0.00046 -2.29491 D40 -3.13891 -0.00001 -0.00060 0.00032 -0.00027 -3.13918 D41 -0.03527 -0.00002 -0.00027 -0.00005 -0.00031 -0.03559 D42 -1.04309 0.00003 0.00036 0.00023 0.00059 -1.04250 D43 2.06055 0.00001 0.00069 -0.00014 0.00055 2.06110 D44 -1.01930 0.00001 -0.00104 -0.00032 -0.00136 -1.02066 D45 -3.02405 -0.00003 -0.00108 -0.00046 -0.00154 -3.02559 D46 1.00983 -0.00002 -0.00123 -0.00042 -0.00166 1.00817 D47 -0.99493 -0.00006 -0.00127 -0.00057 -0.00183 -0.99676 D48 3.14042 0.00002 -0.00088 -0.00033 -0.00122 3.13921 D49 1.13567 -0.00003 -0.00091 -0.00048 -0.00139 1.13428 D50 -0.07082 0.00001 0.00153 0.00058 0.00211 -0.06871 D51 1.86375 0.00005 0.00198 0.00069 0.00266 1.86641 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004661 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-3.314483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046827 1.808611 -0.009118 2 6 0 -0.321272 2.347418 -1.390395 3 6 0 -1.242856 3.561888 -1.260623 4 6 0 -0.691134 4.580071 -0.330369 5 6 0 0.557293 4.109630 0.369912 6 6 0 0.398264 2.713805 0.877815 7 1 0 -2.767259 2.889414 -2.586365 8 1 0 -0.190167 0.755449 0.182238 9 1 0 -0.657975 1.592429 -2.128224 10 6 0 -2.400467 3.653663 -1.914902 11 6 0 -1.214495 5.792455 -0.128226 12 1 0 0.927590 4.814701 1.135504 13 1 0 0.678420 2.499559 1.902651 14 1 0 -0.800599 6.516859 0.557262 15 1 0 -2.102912 6.148664 -0.630089 16 1 0 -3.069916 4.498983 -1.830719 17 16 0 1.799005 3.955062 -1.034023 18 8 0 0.914871 2.839611 -1.958088 19 8 0 2.996303 3.349501 -0.467306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507833 0.000000 3 C 2.463885 1.530064 0.000000 4 C 2.863446 2.499038 1.485418 0.000000 5 C 2.409007 2.641202 2.489820 1.506744 0.000000 6 C 1.343180 2.407644 2.825852 2.475772 1.493849 7 H 3.900140 2.776140 2.129230 3.501162 4.613150 8 H 1.079960 2.241591 3.326576 3.891204 3.441577 9 H 2.216043 1.108047 2.230154 3.487031 3.748848 10 C 3.546244 2.510863 1.332879 2.508145 3.765186 11 C 4.153149 3.776135 2.501710 1.335906 2.493847 12 H 3.360986 3.745305 3.467247 2.196384 1.104706 13 H 2.158299 3.444806 3.850473 3.345233 2.226273 14 H 4.801724 4.626809 3.497449 2.133312 2.770148 15 H 4.842432 4.266354 2.797978 2.131533 3.497764 16 H 4.437950 3.518261 2.131034 2.813580 4.260401 17 S 3.010777 2.684604 3.075524 2.662059 1.880630 18 O 2.405475 1.446575 2.379901 2.873660 2.675891 19 O 3.441645 3.586443 4.317978 3.889762 2.688401 6 7 8 9 10 6 C 0.000000 7 H 4.695947 0.000000 8 H 2.159916 4.342854 0.000000 9 H 3.377780 2.518163 2.501522 0.000000 10 C 4.063926 1.081424 4.205124 2.707485 0.000000 11 C 3.618176 4.108670 5.149473 4.685075 3.028724 12 H 2.181824 5.586676 4.316900 4.852729 4.661432 13 H 1.083825 5.672386 2.599266 4.342440 5.038373 14 H 4.000406 5.187341 5.805783 5.610900 4.107197 15 H 4.508649 3.858897 5.779727 5.009145 2.822111 16 H 4.748820 1.803695 5.134102 3.788671 1.081580 17 S 2.675429 4.939245 3.958992 3.579953 4.301436 18 O 2.885318 3.735679 3.185253 2.014511 3.414090 19 O 2.993873 6.157982 4.159881 4.381746 5.595818 11 12 13 14 15 11 C 0.000000 12 H 2.672367 0.000000 13 H 4.307058 2.451629 0.000000 14 H 1.079799 2.493660 4.487345 0.000000 15 H 1.080757 3.752428 5.240853 1.800386 0.000000 16 H 2.830925 4.987806 5.655596 3.863170 2.257888 17 S 3.643853 2.491022 3.463850 3.981574 4.494442 18 O 4.074541 3.670348 3.882892 4.774095 4.671235 19 O 4.879941 2.999231 3.422234 5.049591 5.819262 16 17 18 19 16 H 0.000000 17 S 4.963564 0.000000 18 O 4.318364 1.697004 0.000000 19 O 6.322913 1.456501 2.610513 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172485 -1.360707 1.336523 2 6 0 -0.401153 -1.457394 -0.054575 3 6 0 -1.526348 -0.428846 -0.185428 4 6 0 -1.071040 0.939702 0.169867 5 6 0 0.334356 0.960500 0.712737 6 6 0 0.541834 -0.126415 1.716307 7 1 0 -3.050980 -1.772897 -0.819971 8 1 0 0.279153 -2.260147 1.924694 9 1 0 -0.675516 -2.481410 -0.376885 10 6 0 -2.758846 -0.762734 -0.567572 11 6 0 -1.800069 2.049241 0.021252 12 1 0 0.655524 1.954798 1.071342 13 1 0 1.003082 0.124120 2.664547 14 1 0 -1.452092 3.035211 0.290957 15 1 0 -2.805130 2.052493 -0.376085 16 1 0 -3.569992 -0.053070 -0.658308 17 16 0 1.368671 0.431629 -0.766202 18 8 0 0.612650 -1.067952 -1.010147 19 8 0 2.733587 0.269798 -0.284319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652916 0.9801016 0.8639191 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2305028708 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000129 0.000064 Ang= 0.02 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) = -0.340879508081E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000162 0.000006473 0.000013589 2 6 -0.000045251 -0.000029684 -0.000006219 3 6 0.000047832 0.000011356 0.000037412 4 6 -0.000037191 -0.000002595 -0.000013046 5 6 -0.000035146 0.000050618 0.000066628 6 6 -0.000025598 -0.000043143 -0.000001227 7 1 -0.000000527 0.000001796 -0.000001909 8 1 -0.000005697 0.000018126 -0.000002199 9 1 0.000010599 0.000026057 -0.000004839 10 6 -0.000005664 -0.000003478 -0.000002654 11 6 0.000022335 -0.000035823 0.000003724 12 1 0.000000154 -0.000007643 -0.000024678 13 1 -0.000000478 0.000009807 -0.000006901 14 1 -0.000000921 -0.000002310 -0.000004012 15 1 0.000002451 0.000001117 -0.000000907 16 1 -0.000002046 -0.000004207 0.000002870 17 16 0.000202602 -0.000114734 0.000018466 18 8 -0.000001120 0.000009810 -0.000012859 19 8 -0.000126494 0.000108457 -0.000061240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202602 RMS 0.000043842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172904 RMS 0.000021696 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.24D-07 DEPred=-3.31D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 7.26D-03 DXMaxT set to 1.62D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00509 0.01033 0.01201 0.01312 0.01703 Eigenvalues --- 0.01886 0.02044 0.02916 0.02959 0.02969 Eigenvalues --- 0.03949 0.04157 0.04966 0.05287 0.07203 Eigenvalues --- 0.07656 0.08011 0.10625 0.11710 0.12115 Eigenvalues --- 0.15217 0.15895 0.15996 0.16000 0.16005 Eigenvalues --- 0.16012 0.16087 0.18470 0.20152 0.24928 Eigenvalues --- 0.25074 0.25804 0.28125 0.28510 0.29320 Eigenvalues --- 0.31219 0.32070 0.32827 0.33258 0.34324 Eigenvalues --- 0.35756 0.35807 0.35876 0.35922 0.36019 Eigenvalues --- 0.36263 0.40028 0.55114 0.59379 0.60501 Eigenvalues --- 0.93347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.12248473D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23154 -0.07945 -0.38027 0.22380 0.00437 Iteration 1 RMS(Cart)= 0.00035692 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00004 -0.00004 0.00000 2.84939 R2 2.53824 -0.00001 -0.00003 0.00000 -0.00003 2.53821 R3 2.04083 -0.00002 -0.00005 -0.00001 -0.00006 2.04077 R4 2.89140 -0.00002 -0.00001 -0.00004 -0.00005 2.89135 R5 2.09391 -0.00002 -0.00004 -0.00001 -0.00006 2.09385 R6 2.73363 0.00003 0.00000 0.00000 0.00000 2.73363 R7 2.80703 -0.00004 -0.00003 -0.00009 -0.00011 2.80692 R8 2.51878 0.00001 0.00004 -0.00003 0.00000 2.51878 R9 2.84733 -0.00002 0.00010 -0.00010 0.00000 2.84734 R10 2.52450 -0.00004 0.00000 -0.00007 -0.00007 2.52442 R11 2.82297 0.00002 0.00011 -0.00004 0.00007 2.82304 R12 2.08759 -0.00002 -0.00004 -0.00003 -0.00007 2.08752 R13 3.55388 0.00007 0.00002 0.00012 0.00014 3.55402 R14 2.04813 -0.00001 -0.00004 0.00000 -0.00004 2.04809 R15 2.04359 0.00000 0.00001 -0.00001 0.00000 2.04360 R16 2.04389 0.00000 0.00000 -0.00001 -0.00001 2.04388 R17 2.04052 0.00000 -0.00001 -0.00001 -0.00001 2.04051 R18 2.04234 0.00000 0.00002 -0.00002 0.00001 2.04234 R19 3.20687 0.00002 -0.00001 0.00002 0.00002 3.20689 R20 2.75239 -0.00017 -0.00011 -0.00010 -0.00020 2.75219 A1 2.00909 0.00001 -0.00003 0.00001 -0.00001 2.00908 A2 2.07902 0.00000 0.00000 -0.00002 -0.00002 2.07900 A3 2.19466 0.00000 0.00003 0.00000 0.00004 2.19470 A4 1.89185 -0.00002 -0.00007 -0.00007 -0.00014 1.89171 A5 2.00625 0.00001 0.00014 0.00005 0.00020 2.00645 A6 1.90239 0.00001 -0.00004 0.00001 -0.00003 1.90236 A7 1.99795 0.00000 -0.00004 0.00001 -0.00003 1.99792 A8 1.85242 0.00000 0.00009 0.00006 0.00014 1.85256 A9 1.80306 -0.00001 -0.00008 -0.00006 -0.00014 1.80292 A10 1.95354 0.00001 0.00004 0.00005 0.00009 1.95364 A11 2.13665 -0.00001 -0.00004 -0.00004 -0.00007 2.13657 A12 2.19297 0.00000 -0.00001 -0.00002 -0.00002 2.19295 A13 1.96578 0.00001 -0.00002 0.00001 -0.00001 1.96577 A14 2.17891 0.00001 0.00004 0.00003 0.00007 2.17899 A15 2.13842 -0.00002 -0.00002 -0.00004 -0.00006 2.13836 A16 1.94072 -0.00002 -0.00018 -0.00003 -0.00021 1.94052 A17 1.98292 0.00000 -0.00003 0.00006 0.00003 1.98295 A18 1.79853 0.00001 -0.00013 0.00001 -0.00012 1.79841 A19 1.97841 0.00001 -0.00008 0.00012 0.00005 1.97845 A20 1.82070 0.00001 0.00036 -0.00005 0.00031 1.82100 A21 1.92677 -0.00001 0.00009 -0.00014 -0.00005 1.92672 A22 2.02691 0.00000 0.00002 0.00001 0.00003 2.02695 A23 2.18563 0.00001 0.00008 0.00001 0.00009 2.18572 A24 2.06994 -0.00001 -0.00010 -0.00002 -0.00012 2.06982 A25 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A26 2.15696 0.00000 0.00002 -0.00001 0.00001 2.15697 A27 1.97222 0.00000 -0.00002 0.00001 -0.00002 1.97220 A28 2.15884 0.00000 0.00002 -0.00001 0.00001 2.15884 A29 2.15423 0.00000 0.00001 0.00000 0.00001 2.15424 A30 1.97009 0.00000 -0.00003 0.00001 -0.00002 1.97008 A31 1.68759 -0.00002 -0.00008 0.00004 -0.00004 1.68755 A32 1.86133 0.00001 -0.00012 0.00003 -0.00009 1.86124 A33 1.94644 0.00004 0.00022 0.00015 0.00037 1.94681 A34 2.04335 0.00001 0.00014 -0.00005 0.00009 2.04344 D1 -0.91306 0.00000 -0.00013 -0.00001 -0.00014 -0.91320 D2 3.10971 0.00000 -0.00013 -0.00001 -0.00014 3.10957 D3 1.09587 0.00000 -0.00009 0.00003 -0.00006 1.09582 D4 2.25742 0.00000 -0.00028 0.00002 -0.00026 2.25715 D5 -0.00300 0.00000 -0.00028 0.00002 -0.00026 -0.00326 D6 -2.01683 0.00000 -0.00024 0.00006 -0.00018 -2.01701 D7 -0.00180 0.00000 0.00008 0.00006 0.00014 -0.00167 D8 -3.10256 0.00000 -0.00003 0.00007 0.00004 -3.10252 D9 3.10869 0.00000 0.00024 0.00003 0.00027 3.10896 D10 0.00794 0.00000 0.00014 0.00003 0.00017 0.00811 D11 0.94694 0.00001 -0.00005 -0.00001 -0.00007 0.94687 D12 -2.18737 0.00001 0.00006 0.00003 0.00008 -2.18729 D13 -3.07122 0.00001 0.00004 0.00001 0.00006 -3.07117 D14 0.07766 0.00001 0.00016 0.00005 0.00021 0.07786 D15 -1.09440 0.00000 -0.00002 -0.00002 -0.00004 -1.09443 D16 2.05448 0.00000 0.00009 0.00002 0.00011 2.05460 D17 -0.92461 0.00001 -0.00057 -0.00005 -0.00062 -0.92524 D18 1.10965 -0.00001 -0.00063 -0.00010 -0.00072 1.10892 D19 -3.06570 -0.00001 -0.00068 -0.00008 -0.00076 -3.06646 D20 -0.10862 0.00000 0.00027 0.00001 0.00028 -0.10833 D21 3.02063 0.00000 0.00021 0.00005 0.00025 3.02088 D22 3.02541 0.00000 0.00015 -0.00003 0.00013 3.02553 D23 -0.12854 0.00000 0.00009 0.00001 0.00010 -0.12844 D24 -0.01014 0.00000 0.00003 -0.00019 -0.00015 -0.01029 D25 3.13227 0.00000 -0.00014 -0.00005 -0.00019 3.13208 D26 3.13977 0.00000 0.00016 -0.00014 0.00002 3.13979 D27 -0.00100 0.00000 -0.00002 0.00000 -0.00002 -0.00102 D28 -0.78917 -0.00001 -0.00028 -0.00001 -0.00029 -0.78946 D29 -3.04610 -0.00001 0.00001 -0.00020 -0.00020 -3.04630 D30 1.15220 0.00000 -0.00001 -0.00007 -0.00008 1.15212 D31 2.36445 0.00000 -0.00022 -0.00004 -0.00026 2.36418 D32 0.10751 0.00000 0.00007 -0.00024 -0.00017 0.10734 D33 -1.97737 0.00000 0.00005 -0.00010 -0.00005 -1.97742 D34 3.13564 0.00000 0.00014 -0.00008 0.00006 3.13570 D35 0.00194 0.00000 -0.00002 0.00001 -0.00001 0.00193 D36 -0.01948 0.00000 0.00007 -0.00004 0.00003 -0.01945 D37 3.13001 0.00000 -0.00009 0.00005 -0.00004 3.12998 D38 0.88468 0.00000 0.00010 -0.00004 0.00007 0.88475 D39 -2.29491 0.00000 0.00021 -0.00004 0.00016 -2.29474 D40 -3.13918 0.00000 -0.00016 0.00013 -0.00003 -3.13921 D41 -0.03559 0.00000 -0.00006 0.00012 0.00007 -0.03552 D42 -1.04250 0.00000 0.00014 -0.00001 0.00014 -1.04236 D43 2.06110 0.00000 0.00025 -0.00001 0.00023 2.06133 D44 -1.02066 0.00001 -0.00050 0.00001 -0.00049 -1.02114 D45 -3.02559 -0.00002 -0.00068 -0.00017 -0.00085 -3.02643 D46 1.00817 0.00000 -0.00061 -0.00003 -0.00065 1.00752 D47 -0.99676 -0.00003 -0.00079 -0.00022 -0.00101 -0.99777 D48 3.13921 0.00001 -0.00044 0.00001 -0.00043 3.13877 D49 1.13428 -0.00002 -0.00061 -0.00018 -0.00079 1.13349 D50 -0.06871 0.00000 0.00077 0.00005 0.00082 -0.06789 D51 1.86641 0.00001 0.00066 0.00014 0.00081 1.86722 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-8.140974D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047162 1.808572 -0.008996 2 6 0 -0.321320 2.347271 -1.390372 3 6 0 -1.242715 3.561859 -1.260658 4 6 0 -0.691077 4.579958 -0.330358 5 6 0 0.557420 4.109552 0.369825 6 6 0 0.398098 2.713757 0.877836 7 1 0 -2.767084 2.889470 -2.586494 8 1 0 -0.190936 0.755525 0.182490 9 1 0 -0.658042 1.592430 -2.128297 10 6 0 -2.400302 3.653681 -1.914978 11 6 0 -1.214441 5.792269 -0.128039 12 1 0 0.927812 4.814618 1.135321 13 1 0 0.678146 2.499677 1.902713 14 1 0 -0.800510 6.516614 0.557480 15 1 0 -2.102887 6.148534 -0.629818 16 1 0 -3.069764 4.498980 -1.830760 17 16 0 1.798942 3.955161 -1.034399 18 8 0 0.915028 2.839094 -1.957946 19 8 0 2.996660 3.350753 -0.467613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507832 0.000000 3 C 2.463741 1.530039 0.000000 4 C 2.863299 2.499049 1.485358 0.000000 5 C 2.409053 2.641233 2.489765 1.506746 0.000000 6 C 1.343164 2.407621 2.825721 2.475629 1.493888 7 H 3.899976 2.776050 2.129237 3.501101 4.613106 8 H 1.079928 2.241551 3.326323 3.890944 3.441602 9 H 2.216152 1.108016 2.230088 3.486977 3.748849 10 C 3.546048 2.510794 1.332881 2.508079 3.765138 11 C 4.152897 3.776131 2.501670 1.335867 2.493772 12 H 3.361005 3.745298 3.467176 2.196379 1.104669 13 H 2.158317 3.444788 3.850306 3.344988 2.226211 14 H 4.801467 4.626789 3.497391 2.133276 2.770043 15 H 4.842179 4.266383 2.797989 2.131505 3.497709 16 H 4.437707 3.518201 2.131037 2.813524 4.260363 17 S 3.011211 2.684685 3.075313 2.661999 1.880706 18 O 2.405450 1.446577 2.380011 2.873887 2.675904 19 O 3.442891 3.587123 4.318076 3.889625 2.688302 6 7 8 9 10 6 C 0.000000 7 H 4.695831 0.000000 8 H 2.159893 4.342526 0.000000 9 H 3.377816 2.517998 2.501667 0.000000 10 C 4.063779 1.081426 4.204756 2.707347 0.000000 11 C 3.617914 4.108642 5.149056 4.685004 3.028692 12 H 2.181860 5.586623 4.316911 4.852694 4.661377 13 H 1.083804 5.672259 2.599334 4.342527 5.038187 14 H 4.000126 5.187307 5.805372 5.610818 4.107160 15 H 4.508396 3.858916 5.779269 5.009102 2.822124 16 H 4.748639 1.803683 5.133642 3.788531 1.081574 17 S 2.675834 4.938956 3.959558 3.579927 4.301157 18 O 2.885236 3.735714 3.185260 2.014383 3.414207 19 O 2.994749 6.158180 4.161563 4.382513 5.595875 11 12 13 14 15 11 C 0.000000 12 H 2.672289 0.000000 13 H 4.306623 2.451566 0.000000 14 H 1.079792 2.493549 4.486854 0.000000 15 H 1.080760 3.752357 5.240422 1.800374 0.000000 16 H 2.830914 4.987772 5.655339 3.863165 2.257906 17 S 3.643752 2.491027 3.464280 3.981491 4.494312 18 O 4.074854 3.670308 3.882783 4.774368 4.671630 19 O 4.879516 2.998738 3.423197 5.048959 5.818871 16 17 18 19 16 H 0.000000 17 S 4.963287 0.000000 18 O 4.318560 1.697012 0.000000 19 O 6.322823 1.456394 2.610762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171576 -1.360939 1.336689 2 6 0 -0.401507 -1.457438 -0.054649 3 6 0 -1.526283 -0.428503 -0.185763 4 6 0 -1.070786 0.939832 0.169866 5 6 0 0.334548 0.960242 0.712916 6 6 0 0.541286 -0.126799 1.716560 7 1 0 -3.051095 -1.772082 -0.820895 8 1 0 0.277484 -2.260369 1.924952 9 1 0 -0.676106 -2.481261 -0.377266 10 6 0 -2.758771 -0.762030 -0.568261 11 6 0 -1.799486 2.049560 0.021405 12 1 0 0.655953 1.954397 1.071591 13 1 0 1.002261 0.123677 2.664924 14 1 0 -1.451284 3.035383 0.291331 15 1 0 -2.804491 2.053171 -0.376081 16 1 0 -3.569735 -0.052172 -0.659049 17 16 0 1.368787 0.431309 -0.766149 18 8 0 0.612879 -1.068391 -1.009768 19 8 0 2.733741 0.270237 -0.284444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650796 0.9801064 0.8639328 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2286825541 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 0.000072 0.000090 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) = -0.340880563087E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000589 -0.000000735 -0.000001616 2 6 -0.000016225 -0.000015582 0.000001979 3 6 0.000014139 0.000001734 0.000010538 4 6 0.000004048 -0.000011879 -0.000003676 5 6 -0.000049447 0.000017994 0.000043949 6 6 0.000008606 0.000003033 -0.000007387 7 1 -0.000000052 0.000002035 -0.000001870 8 1 -0.000001353 0.000001363 0.000001570 9 1 0.000003085 0.000004436 -0.000002548 10 6 -0.000012812 -0.000004665 -0.000006922 11 6 -0.000005476 0.000013682 0.000000696 12 1 0.000007278 -0.000003026 -0.000012792 13 1 0.000000271 -0.000000610 0.000001593 14 1 -0.000000534 0.000001252 0.000001140 15 1 0.000000520 0.000001678 0.000000704 16 1 -0.000002160 -0.000000358 0.000001471 17 16 0.000108596 -0.000087110 0.000025247 18 8 0.000003839 0.000019406 -0.000013418 19 8 -0.000061735 0.000057353 -0.000038658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108596 RMS 0.000025049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089616 RMS 0.000011162 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -1.06D-07 DEPred=-8.14D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.75D-03 DXMaxT set to 1.62D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00543 0.01006 0.01207 0.01306 0.01702 Eigenvalues --- 0.01872 0.02046 0.02910 0.02950 0.02959 Eigenvalues --- 0.04017 0.04230 0.04760 0.05319 0.06858 Eigenvalues --- 0.07608 0.07915 0.10702 0.11453 0.11917 Eigenvalues --- 0.15481 0.15913 0.15995 0.16001 0.16006 Eigenvalues --- 0.16025 0.16178 0.18550 0.20015 0.23722 Eigenvalues --- 0.25016 0.25555 0.27474 0.28706 0.29603 Eigenvalues --- 0.31751 0.32137 0.32833 0.32987 0.34493 Eigenvalues --- 0.35760 0.35818 0.35877 0.35934 0.36017 Eigenvalues --- 0.36237 0.39554 0.55087 0.59515 0.62384 Eigenvalues --- 0.79981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.98632785D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34697 -0.28838 -0.18381 0.18391 -0.05869 Iteration 1 RMS(Cart)= 0.00011930 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 2.84939 0.00000 0.00001 -0.00001 0.00001 2.84940 R2 2.53821 0.00001 0.00002 -0.00002 0.00000 2.53821 R3 2.04077 0.00000 -0.00002 0.00000 -0.00001 2.04076 R4 2.89135 0.00000 -0.00001 0.00002 0.00001 2.89136 R5 2.09385 0.00000 -0.00002 0.00000 -0.00002 2.09383 R6 2.73363 0.00002 0.00003 0.00002 0.00005 2.73368 R7 2.80692 0.00000 -0.00003 0.00003 -0.00001 2.80692 R8 2.51878 0.00002 -0.00001 0.00004 0.00003 2.51882 R9 2.84734 0.00000 0.00001 0.00001 0.00002 2.84736 R10 2.52442 0.00002 -0.00001 0.00004 0.00002 2.52445 R11 2.82304 0.00000 0.00003 -0.00001 0.00001 2.82305 R12 2.08752 -0.00001 -0.00003 0.00000 -0.00003 2.08749 R13 3.55402 0.00004 0.00010 0.00008 0.00018 3.55420 R14 2.04809 0.00000 0.00000 0.00000 0.00000 2.04809 R15 2.04360 0.00000 0.00000 0.00000 0.00000 2.04360 R16 2.04388 0.00000 -0.00001 0.00001 0.00000 2.04388 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R19 3.20689 0.00000 -0.00004 -0.00002 -0.00006 3.20683 R20 2.75219 -0.00009 -0.00005 -0.00007 -0.00012 2.75207 A1 2.00908 0.00000 0.00000 0.00001 0.00000 2.00908 A2 2.07900 0.00000 -0.00001 0.00001 0.00000 2.07900 A3 2.19470 0.00000 0.00001 -0.00001 0.00000 2.19470 A4 1.89171 0.00000 -0.00006 0.00000 -0.00006 1.89165 A5 2.00645 0.00001 0.00010 -0.00002 0.00008 2.00653 A6 1.90236 0.00000 -0.00003 0.00001 -0.00002 1.90234 A7 1.99792 0.00000 0.00001 -0.00001 0.00000 1.99792 A8 1.85256 0.00000 0.00005 0.00000 0.00005 1.85261 A9 1.80292 0.00000 -0.00008 0.00002 -0.00006 1.80287 A10 1.95364 0.00000 0.00004 -0.00002 0.00002 1.95366 A11 2.13657 0.00000 -0.00003 0.00000 -0.00003 2.13654 A12 2.19295 0.00000 -0.00001 0.00002 0.00001 2.19295 A13 1.96577 0.00000 0.00000 -0.00001 -0.00001 1.96576 A14 2.17899 0.00000 0.00003 0.00001 0.00003 2.17902 A15 2.13836 0.00000 -0.00002 0.00000 -0.00002 2.13833 A16 1.94052 0.00000 -0.00004 0.00003 -0.00002 1.94050 A17 1.98295 0.00000 0.00004 0.00002 0.00006 1.98300 A18 1.79841 0.00001 -0.00003 0.00004 0.00002 1.79843 A19 1.97845 0.00001 0.00005 0.00002 0.00007 1.97852 A20 1.82100 -0.00001 0.00004 -0.00006 -0.00003 1.82098 A21 1.92672 0.00000 -0.00006 -0.00005 -0.00011 1.92660 A22 2.02695 0.00000 0.00001 0.00000 0.00001 2.02696 A23 2.18572 0.00000 0.00003 -0.00001 0.00002 2.18574 A24 2.06982 0.00000 -0.00004 0.00001 -0.00003 2.06979 A25 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15698 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15884 0.00000 0.00000 0.00000 0.00000 2.15885 A29 2.15424 0.00000 0.00001 0.00001 0.00001 2.15426 A30 1.97008 0.00000 -0.00001 -0.00001 -0.00002 1.97006 A31 1.68755 0.00000 -0.00001 -0.00002 -0.00003 1.68752 A32 1.86124 0.00002 -0.00009 0.00006 -0.00003 1.86121 A33 1.94681 0.00002 0.00017 0.00012 0.00029 1.94710 A34 2.04344 0.00000 0.00005 0.00001 0.00006 2.04350 D1 -0.91320 0.00000 -0.00002 -0.00002 -0.00004 -0.91324 D2 3.10957 0.00000 -0.00006 0.00001 -0.00005 3.10952 D3 1.09582 0.00000 -0.00001 -0.00002 -0.00002 1.09579 D4 2.25715 0.00000 -0.00005 -0.00007 -0.00013 2.25703 D5 -0.00326 0.00000 -0.00009 -0.00005 -0.00014 -0.00340 D6 -2.01701 0.00000 -0.00004 -0.00007 -0.00011 -2.01712 D7 -0.00167 0.00000 0.00001 0.00001 0.00002 -0.00165 D8 -3.10252 0.00000 0.00005 -0.00006 -0.00001 -3.10253 D9 3.10896 0.00000 0.00004 0.00007 0.00011 3.10907 D10 0.00811 0.00000 0.00008 0.00000 0.00008 0.00820 D11 0.94687 0.00000 0.00005 0.00004 0.00009 0.94696 D12 -2.18729 0.00000 0.00010 0.00005 0.00016 -2.18713 D13 -3.07117 0.00000 0.00014 0.00001 0.00015 -3.07102 D14 0.07786 0.00000 0.00019 0.00003 0.00022 0.07808 D15 -1.09443 0.00000 0.00008 0.00003 0.00011 -1.09432 D16 2.05460 0.00000 0.00013 0.00005 0.00018 2.05478 D17 -0.92524 0.00001 -0.00011 0.00012 0.00002 -0.92522 D18 1.10892 0.00000 -0.00016 0.00012 -0.00004 1.10888 D19 -3.06646 0.00000 -0.00017 0.00012 -0.00004 -3.06650 D20 -0.10833 0.00000 -0.00004 -0.00006 -0.00010 -0.10843 D21 3.02088 0.00000 -0.00003 -0.00005 -0.00008 3.02080 D22 3.02553 0.00000 -0.00009 -0.00008 -0.00017 3.02537 D23 -0.12844 0.00000 -0.00009 -0.00007 -0.00015 -0.12859 D24 -0.01029 0.00000 -0.00013 -0.00001 -0.00014 -0.01043 D25 3.13208 0.00000 -0.00005 -0.00008 -0.00013 3.13195 D26 3.13979 0.00000 -0.00007 0.00002 -0.00006 3.13974 D27 -0.00102 0.00000 0.00001 -0.00005 -0.00005 -0.00107 D28 -0.78946 0.00000 0.00001 0.00005 0.00006 -0.78940 D29 -3.04630 -0.00001 -0.00005 -0.00002 -0.00007 -3.04637 D30 1.15212 0.00000 0.00002 0.00001 0.00003 1.15215 D31 2.36418 0.00000 0.00000 0.00004 0.00005 2.36423 D32 0.10734 0.00000 -0.00005 -0.00003 -0.00008 0.10726 D33 -1.97742 0.00000 0.00002 0.00000 0.00002 -1.97740 D34 3.13570 0.00000 -0.00005 0.00003 -0.00002 3.13568 D35 0.00193 0.00000 0.00002 -0.00003 -0.00002 0.00192 D36 -0.01945 0.00000 -0.00005 0.00004 0.00000 -0.01945 D37 3.12998 0.00000 0.00002 -0.00002 0.00000 3.12998 D38 0.88475 0.00000 0.00001 -0.00002 -0.00001 0.88474 D39 -2.29474 0.00000 -0.00003 0.00005 0.00002 -2.29472 D40 -3.13921 0.00000 0.00006 0.00005 0.00011 -3.13910 D41 -0.03552 0.00001 0.00002 0.00011 0.00014 -0.03538 D42 -1.04236 -0.00001 0.00004 -0.00005 -0.00001 -1.04237 D43 2.06133 0.00000 0.00000 0.00002 0.00002 2.06135 D44 -1.02114 0.00001 -0.00007 0.00009 0.00002 -1.02112 D45 -3.02643 -0.00001 -0.00022 -0.00005 -0.00027 -3.02670 D46 1.00752 0.00001 -0.00011 0.00011 0.00000 1.00752 D47 -0.99777 -0.00001 -0.00026 -0.00002 -0.00029 -0.99806 D48 3.13877 0.00001 -0.00007 0.00007 0.00000 3.13878 D49 1.13349 -0.00001 -0.00022 -0.00007 -0.00029 1.13320 D50 -0.06789 -0.00001 0.00014 -0.00015 -0.00001 -0.06790 D51 1.86722 0.00001 0.00008 -0.00006 0.00002 1.86724 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-2.005172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8807 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.1119 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1181 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3871 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9609 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.9971 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4722 -DE/DX = 0.0 ! ! A8 A(3,2,18) 106.1441 -DE/DX = 0.0 ! ! A9 A(9,2,18) 103.2999 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9352 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4167 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6466 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6306 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8467 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5187 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1834 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6146 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0414 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3571 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3359 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3928 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1356 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2327 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.592 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4156 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.5855 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9988 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6927 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4289 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.8771 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.6894 -DE/DX = 0.0 ! ! A32 A(5,17,19) 106.6414 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5439 -DE/DX = 0.0 ! ! A34 A(2,18,17) 117.0804 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3226 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1653 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 62.7856 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.3254 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1867 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -115.5664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0956 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7611 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.1304 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4649 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2515 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.3223 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.965 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.4612 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -62.7065 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 117.7197 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -53.0121 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 63.5365 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -175.695 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.207 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0837 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3503 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.3591 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.5896 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 179.4551 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.8969 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.0585 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2327 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5401 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0117 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4577 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1503 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -113.2979 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6622 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) 0.1109 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1142 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 179.3344 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6927 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.8636 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0352 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -59.723 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 118.1054 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -58.5073 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -173.4019 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 57.7268 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -57.1678 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 179.8385 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 64.9439 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) -3.8897 -DE/DX = 0.0 ! ! D51 D(19,17,18,2) 106.9838 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047162 1.808572 -0.008996 2 6 0 -0.321320 2.347271 -1.390372 3 6 0 -1.242715 3.561859 -1.260658 4 6 0 -0.691077 4.579958 -0.330358 5 6 0 0.557420 4.109552 0.369825 6 6 0 0.398098 2.713757 0.877836 7 1 0 -2.767084 2.889470 -2.586494 8 1 0 -0.190936 0.755525 0.182490 9 1 0 -0.658042 1.592430 -2.128297 10 6 0 -2.400302 3.653681 -1.914978 11 6 0 -1.214441 5.792269 -0.128039 12 1 0 0.927812 4.814618 1.135321 13 1 0 0.678146 2.499677 1.902713 14 1 0 -0.800510 6.516614 0.557480 15 1 0 -2.102887 6.148534 -0.629818 16 1 0 -3.069764 4.498980 -1.830760 17 16 0 1.798942 3.955161 -1.034399 18 8 0 0.915028 2.839094 -1.957946 19 8 0 2.996660 3.350753 -0.467613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507832 0.000000 3 C 2.463741 1.530039 0.000000 4 C 2.863299 2.499049 1.485358 0.000000 5 C 2.409053 2.641233 2.489765 1.506746 0.000000 6 C 1.343164 2.407621 2.825721 2.475629 1.493888 7 H 3.899976 2.776050 2.129237 3.501101 4.613106 8 H 1.079928 2.241551 3.326323 3.890944 3.441602 9 H 2.216152 1.108016 2.230088 3.486977 3.748849 10 C 3.546048 2.510794 1.332881 2.508079 3.765138 11 C 4.152897 3.776131 2.501670 1.335867 2.493772 12 H 3.361005 3.745298 3.467176 2.196379 1.104669 13 H 2.158317 3.444788 3.850306 3.344988 2.226211 14 H 4.801467 4.626789 3.497391 2.133276 2.770043 15 H 4.842179 4.266383 2.797989 2.131505 3.497709 16 H 4.437707 3.518201 2.131037 2.813524 4.260363 17 S 3.011211 2.684685 3.075313 2.661999 1.880706 18 O 2.405450 1.446577 2.380011 2.873887 2.675904 19 O 3.442891 3.587123 4.318076 3.889625 2.688302 6 7 8 9 10 6 C 0.000000 7 H 4.695831 0.000000 8 H 2.159893 4.342526 0.000000 9 H 3.377816 2.517998 2.501667 0.000000 10 C 4.063779 1.081426 4.204756 2.707347 0.000000 11 C 3.617914 4.108642 5.149056 4.685004 3.028692 12 H 2.181860 5.586623 4.316911 4.852694 4.661377 13 H 1.083804 5.672259 2.599334 4.342527 5.038187 14 H 4.000126 5.187307 5.805372 5.610818 4.107160 15 H 4.508396 3.858916 5.779269 5.009102 2.822124 16 H 4.748639 1.803683 5.133642 3.788531 1.081574 17 S 2.675834 4.938956 3.959558 3.579927 4.301157 18 O 2.885236 3.735714 3.185260 2.014383 3.414207 19 O 2.994749 6.158180 4.161563 4.382513 5.595875 11 12 13 14 15 11 C 0.000000 12 H 2.672289 0.000000 13 H 4.306623 2.451566 0.000000 14 H 1.079792 2.493549 4.486854 0.000000 15 H 1.080760 3.752357 5.240422 1.800374 0.000000 16 H 2.830914 4.987772 5.655339 3.863165 2.257906 17 S 3.643752 2.491027 3.464280 3.981491 4.494312 18 O 4.074854 3.670308 3.882783 4.774368 4.671630 19 O 4.879516 2.998738 3.423197 5.048959 5.818871 16 17 18 19 16 H 0.000000 17 S 4.963287 0.000000 18 O 4.318560 1.697012 0.000000 19 O 6.322823 1.456394 2.610762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171576 -1.360939 1.336689 2 6 0 -0.401507 -1.457438 -0.054649 3 6 0 -1.526283 -0.428503 -0.185763 4 6 0 -1.070786 0.939832 0.169866 5 6 0 0.334548 0.960242 0.712916 6 6 0 0.541286 -0.126799 1.716560 7 1 0 -3.051095 -1.772082 -0.820895 8 1 0 0.277484 -2.260369 1.924952 9 1 0 -0.676106 -2.481261 -0.377266 10 6 0 -2.758771 -0.762030 -0.568261 11 6 0 -1.799486 2.049560 0.021405 12 1 0 0.655953 1.954397 1.071591 13 1 0 1.002261 0.123677 2.664924 14 1 0 -1.451284 3.035383 0.291331 15 1 0 -2.804491 2.053171 -0.376081 16 1 0 -3.569735 -0.052172 -0.659049 17 16 0 1.368787 0.431309 -0.766149 18 8 0 0.612879 -1.068391 -1.009768 19 8 0 2.733741 0.270237 -0.284444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650796 0.9801064 0.8639328 ********************************************************************** 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 -- -1.17485 -1.11393 -1.04104 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47775 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36635 -0.32436 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01385 0.03073 0.04613 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23116 0.26570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11393 -1.04104 -1.01048 -0.99284 1 1 C 1S 0.19191 -0.22653 0.03525 0.32557 -0.27040 2 1PX 0.00320 0.02635 0.00754 0.05051 0.03507 3 1PY 0.08144 -0.06153 -0.03510 0.13574 -0.00529 4 1PZ -0.05935 0.06791 -0.05445 0.06000 0.03372 5 2 C 1S 0.22288 -0.32559 0.17631 -0.07231 -0.27393 6 1PX 0.05910 -0.01470 0.15979 0.05487 0.11662 7 1PY 0.08895 -0.07994 0.00111 -0.02278 0.02589 8 1PZ 0.00382 0.00124 -0.10521 0.16042 -0.10211 9 3 C 1S 0.15934 -0.29674 -0.21352 -0.32532 -0.26878 10 1PX 0.07407 -0.06121 0.08512 0.13133 0.07638 11 1PY 0.00925 0.00193 -0.11438 0.01275 0.17311 12 1PZ 0.01951 -0.01736 -0.01836 0.06993 0.01997 13 4 C 1S 0.18053 -0.25086 -0.39759 -0.11019 0.27661 14 1PX 0.06389 -0.00886 0.05183 0.14818 0.02916 15 1PY -0.04678 0.06062 -0.05819 0.01218 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08056 0.01134 17 5 C 1S 0.28243 -0.14365 -0.20821 0.25198 0.20623 18 1PX 0.01902 0.09733 0.08571 0.03623 -0.06458 19 1PY -0.08813 0.05436 -0.02949 -0.08451 0.06841 20 1PZ -0.04885 -0.01664 0.00572 0.09621 -0.06265 21 6 C 1S 0.21983 -0.17901 -0.07503 0.44141 -0.09938 22 1PX -0.02103 0.05277 0.02045 -0.02673 0.01937 23 1PY -0.00471 0.03898 -0.05329 -0.04919 0.12494 24 1PZ -0.10016 0.05899 0.01432 -0.05543 -0.00809 25 7 H 1S 0.01302 -0.04655 -0.05214 -0.13496 -0.13524 26 8 H 1S 0.04649 -0.06480 0.01626 0.11326 -0.11175 27 9 H 1S 0.05729 -0.10945 0.06973 -0.05331 -0.13520 28 10 C 1S 0.04098 -0.13496 -0.18213 -0.35934 -0.30147 29 1PX 0.03468 -0.07585 -0.05057 -0.09910 -0.09128 30 1PY 0.00747 -0.01703 -0.05139 -0.03617 0.02265 31 1PZ 0.00996 -0.02303 -0.02730 -0.02405 -0.02806 32 11 C 1S 0.05285 -0.11037 -0.32612 -0.15166 0.31600 33 1PX 0.02881 -0.03202 -0.06474 0.01055 0.08161 34 1PY -0.03310 0.05993 0.10815 0.05679 -0.05423 35 1PZ 0.00519 -0.00541 -0.01443 0.01594 0.01911 36 12 H 1S 0.08825 -0.03349 -0.09782 0.09586 0.10447 37 13 H 1S 0.05923 -0.04569 -0.03107 0.16768 -0.03107 38 14 H 1S 0.01856 -0.03360 -0.11816 -0.04122 0.13780 39 15 H 1S 0.01405 -0.03966 -0.12367 -0.08242 0.10197 40 16 H 1S 0.01164 -0.04428 -0.08565 -0.14379 -0.09396 41 17 S 1S 0.52256 0.27393 0.01935 -0.04698 0.11093 42 1PX 0.08321 0.28341 -0.07696 -0.04402 -0.16377 43 1PY -0.10775 -0.00372 -0.14172 0.07036 -0.05693 44 1PZ 0.16695 0.05751 -0.05578 0.06084 -0.00885 45 1D 0 -0.02313 -0.02163 -0.00836 0.01754 -0.00103 46 1D+1 0.01766 0.03896 0.00026 -0.01642 -0.01568 47 1D-1 0.00382 0.00045 -0.00076 0.00052 0.01257 48 1D+2 0.03950 0.04548 -0.02103 -0.00596 -0.02508 49 1D-2 0.00323 -0.01222 0.02174 -0.00747 0.01316 50 18 O 1S 0.30194 -0.20374 0.59889 -0.29465 0.33288 51 1PX -0.00413 0.12762 -0.06059 0.04016 0.06328 52 1PY 0.10057 0.02801 0.02207 -0.01398 0.10096 53 1PZ 0.11696 -0.09056 0.11236 -0.01399 -0.01495 54 19 O 1S 0.39371 0.49890 -0.10825 -0.10971 -0.21257 55 1PX -0.22856 -0.20508 0.02717 0.02814 0.02800 56 1PY 0.01126 0.02737 -0.02795 0.00668 -0.01514 57 1PZ -0.05393 -0.07621 0.00415 0.02953 0.01725 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71285 1 1 C 1S 0.24744 0.24687 0.21678 -0.10074 0.25161 2 1PX -0.04008 0.11786 -0.02910 0.04021 -0.01294 3 1PY -0.09004 0.10030 -0.04750 0.15612 -0.19328 4 1PZ -0.07400 0.19261 0.01271 0.10999 0.00829 5 2 C 1S 0.29269 -0.28856 -0.08221 -0.18970 -0.09897 6 1PX 0.07888 0.10308 -0.06625 -0.00961 0.18835 7 1PY -0.08122 -0.01619 0.10093 0.16912 -0.10948 8 1PZ 0.05303 0.04184 0.22017 -0.08927 0.13367 9 3 C 1S -0.12497 -0.10442 0.13877 0.22592 -0.20156 10 1PX 0.15752 -0.24778 0.08038 0.08789 -0.09508 11 1PY 0.01070 0.03837 0.12893 0.22678 0.13860 12 1PZ 0.05340 -0.05080 0.06762 0.05683 0.02929 13 4 C 1S 0.11740 -0.10167 0.10417 0.23467 0.22382 14 1PX -0.14685 -0.18735 -0.07829 -0.05647 0.16079 15 1PY 0.16509 0.12664 -0.14475 -0.24235 0.06176 16 1PZ -0.02589 -0.02680 -0.09044 -0.00990 0.07145 17 5 C 1S -0.27653 -0.22349 -0.27473 -0.11313 0.12882 18 1PX -0.08630 0.05711 -0.04165 -0.16732 -0.20626 19 1PY 0.04258 -0.05866 -0.09545 -0.10481 0.14096 20 1PZ -0.00684 0.11287 -0.21478 0.10663 -0.12247 21 6 C 1S -0.10859 0.31965 -0.17885 0.16365 -0.22790 22 1PX -0.03157 0.02419 -0.05195 -0.03117 -0.09240 23 1PY -0.16092 -0.17502 -0.23454 -0.00444 -0.12050 24 1PZ 0.02991 0.09922 -0.03024 0.06473 -0.08699 25 7 H 1S -0.13673 0.12216 -0.12068 -0.16557 0.14044 26 8 H 1S 0.12956 0.13156 0.12289 -0.08549 0.21843 27 9 H 1S 0.14700 -0.13485 -0.11562 -0.16325 -0.03238 28 10 C 1S -0.31383 0.27808 -0.15252 -0.18022 0.19339 29 1PX -0.02444 -0.06897 0.06561 0.11168 -0.22107 30 1PY -0.00470 0.03310 0.06342 0.10640 -0.00404 31 1PZ -0.00507 -0.01061 0.03677 0.04610 -0.04620 32 11 C 1S 0.37980 0.24357 -0.05585 -0.21315 -0.22151 33 1PX 0.01243 -0.06669 -0.01654 0.02798 0.19165 34 1PY -0.01921 0.01917 -0.07801 -0.16693 -0.16841 35 1PZ 0.00498 -0.01473 -0.02987 0.00419 0.05557 36 12 H 1S -0.11357 -0.09664 -0.22225 -0.11522 0.07217 37 13 H 1S -0.06121 0.17654 -0.14300 0.09852 -0.19450 38 14 H 1S 0.16836 0.10811 -0.07561 -0.18205 -0.15614 39 15 H 1S 0.16310 0.15450 -0.01641 -0.12145 -0.21811 40 16 H 1S -0.13010 0.17307 -0.07902 -0.10100 0.18435 41 17 S 1S -0.20609 -0.03163 0.33908 -0.31871 -0.13035 42 1PX 0.16891 0.03471 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1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01449 32 11 C 1S 1.12111 33 1PX 1.11303 34 1PY 1.07413 35 1PZ 1.07626 36 12 H 1S 0.81847 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 H 1S 0.83486 40 16 H 1S 0.84058 41 17 S 1S 1.85306 42 1PX 0.73960 43 1PY 0.81732 44 1PZ 1.03861 45 1D 0 0.04854 46 1D+1 0.09433 47 1D-1 0.02513 48 1D+2 0.08308 49 1D-2 0.11279 50 18 O 1S 1.87967 51 1PX 1.57580 52 1PY 1.55177 53 1PZ 1.56547 54 19 O 1S 1.88295 55 1PX 1.34880 56 1PY 1.68111 57 1PZ 1.74682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269269 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909726 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062005 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 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0.000000 7 H 0.841004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850704 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320808 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818474 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845600 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834862 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812472 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572707 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659666 Mulliken charges: 1 1 C -0.269269 2 C 0.161635 3 C -0.047481 4 C 0.090274 5 C -0.422872 6 C -0.062005 7 H 0.158996 8 H 0.169315 9 H 0.149296 10 C -0.320808 11 C -0.384529 12 H 0.181526 13 H 0.154400 14 H 0.161809 15 H 0.165138 16 H 0.159418 17 S 1.187528 18 O -0.572707 19 O -0.659666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099954 2 C 0.310931 3 C -0.047481 4 C 0.090274 5 C -0.241346 6 C 0.092396 10 C -0.002394 11 C -0.057582 17 S 1.187528 18 O -0.572707 19 O -0.659666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6579 Y= 1.1148 Z= 0.5403 Tot= 3.8620 N-N= 3.512286825541D+02 E-N=-6.304272735862D+02 KE=-3.450282897856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174851 -0.999137 2 O -1.113928 -0.984248 3 O -1.041036 -0.953617 4 O -1.010478 -0.991936 5 O -0.992843 -0.952990 6 O -0.904353 -0.877155 7 O -0.867340 -0.847387 8 O -0.801769 -0.734021 9 O -0.784298 -0.744195 10 O -0.712855 -0.711310 11 O -0.646216 -0.615966 12 O -0.640483 -0.560235 13 O -0.612989 -0.600427 14 O -0.600752 -0.537657 15 O -0.560667 -0.515137 16 O -0.549647 -0.451256 17 O -0.531215 -0.498869 18 O -0.525231 -0.499928 19 O -0.509948 -0.482509 20 O -0.484381 -0.402326 21 O -0.477746 -0.417606 22 O -0.474112 -0.393641 23 O -0.455960 -0.424256 24 O -0.436575 -0.417056 25 O -0.410818 -0.334174 26 O -0.400238 -0.294395 27 O -0.386277 -0.372238 28 O -0.366350 -0.359607 29 O -0.324364 -0.278133 30 V -0.011769 -0.278033 31 V -0.002830 -0.160298 32 V 0.013853 -0.209476 33 V 0.030734 -0.193979 34 V 0.046133 -0.141538 35 V 0.055577 -0.241816 36 V 0.111766 -0.210111 37 V 0.114562 -0.160538 38 V 0.126656 -0.216735 39 V 0.130972 -0.218828 40 V 0.135325 -0.214682 41 V 0.146378 -0.230439 42 V 0.184453 -0.243442 43 V 0.188371 -0.243560 44 V 0.194552 -0.178988 45 V 0.198098 -0.200271 46 V 0.202589 -0.147041 47 V 0.204941 -0.166091 48 V 0.205798 -0.227498 49 V 0.208959 -0.166407 50 V 0.211243 -0.219593 51 V 0.213809 -0.220707 52 V 0.215880 -0.261277 53 V 0.217669 -0.247183 54 V 0.226248 -0.246337 55 V 0.226742 -0.129367 56 V 0.231158 -0.117594 57 V 0.265703 -0.035432 Total kinetic energy from orbitals=-3.450282897856D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0471619472,1.80857170 13,-0.0089964554|C,-0.3213197754,2.3472705284,-1.3903718816|C,-1.24271 47597,3.5618591009,-1.2606581086|C,-0.6910767885,4.5799583433,-0.33035 75189|C,0.5574203976,4.1095515809,0.3698250584|C,0.3980976993,2.713757 2174,0.8778356699|H,-2.7670840528,2.8894703424,-2.5864938893|H,-0.1909 358139,0.7555249054,0.1824900543|H,-0.6580422252,1.5924299016,-2.12829 73852|C,-2.4003018204,3.6536809057,-1.9149775334|C,-1.2144412397,5.792 2689055,-0.1280392833|H,0.9278120625,4.8146181297,1.1353209539|H,0.678 1464766,2.4996770317,1.9027125998|H,-0.8005098569,6.5166138133,0.55747 99002|H,-2.1028868353,6.1485341463,-0.6298184795|H,-3.0697635156,4.498 9804722,-1.8307596692|S,1.7989416056,3.9551606726,-1.0343987159|O,0.91 50276448,2.8390941563,-1.9579461085|O,2.9966595542,3.3507529954,-0.467 6128478||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.824e- 009|RMSF=2.505e-005|Dipole=-1.3783932,0.6183373,0.1623982|PG=C01 [X(C8 H8O2S1)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:58:43 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0471619472,1.8085717013,-0.0089964554 C,0,-0.3213197754,2.3472705284,-1.3903718816 C,0,-1.2427147597,3.5618591009,-1.2606581086 C,0,-0.6910767885,4.5799583433,-0.3303575189 C,0,0.5574203976,4.1095515809,0.3698250584 C,0,0.3980976993,2.7137572174,0.8778356699 H,0,-2.7670840528,2.8894703424,-2.5864938893 H,0,-0.1909358139,0.7555249054,0.1824900543 H,0,-0.6580422252,1.5924299016,-2.1282973852 C,0,-2.4003018204,3.6536809057,-1.9149775334 C,0,-1.2144412397,5.7922689055,-0.1280392833 H,0,0.9278120625,4.8146181297,1.1353209539 H,0,0.6781464766,2.4996770317,1.9027125998 H,0,-0.8005098569,6.5166138133,0.5574799002 H,0,-2.1028868353,6.1485341463,-0.6298184795 H,0,-3.0697635156,4.4989804722,-1.8307596692 S,0,1.7989416056,3.9551606726,-1.0343987159 O,0,0.9150276448,2.8390941563,-1.9579461085 O,0,2.9966595542,3.3507529954,-0.4676128478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8807 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.697 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1119 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1181 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7469 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3871 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9609 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 108.9971 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.4722 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 106.1441 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 103.2999 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9352 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4167 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6466 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6306 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8467 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5187 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1834 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6146 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.0414 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3571 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.3359 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.3928 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1356 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2327 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.592 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4156 calculate D2E/DX2 analytically ! ! A26 A(3,10,16) 123.5855 calculate D2E/DX2 analytically ! ! A27 A(7,10,16) 112.9988 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.6927 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 123.4289 calculate D2E/DX2 analytically ! ! A30 A(14,11,15) 112.8771 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 96.6894 calculate D2E/DX2 analytically ! ! A32 A(5,17,19) 106.6414 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5439 calculate D2E/DX2 analytically ! ! A34 A(2,18,17) 117.0804 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.3226 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.1653 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 62.7856 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 129.3254 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.1867 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) -115.5664 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0956 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -177.7611 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.1304 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4649 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 54.2515 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -125.3223 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -175.965 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 4.4612 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) -62.7065 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) 117.7197 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) -53.0121 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) 63.5365 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) -175.695 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -6.207 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) 173.0837 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 173.3503 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -7.3591 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) -0.5896 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,16) 179.4551 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) 179.8969 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,16) -0.0585 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -45.2327 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -174.5401 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) 66.0117 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) 135.4577 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) 6.1503 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) -113.2979 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) 179.6622 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,15) 0.1109 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -1.1142 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,15) 179.3344 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) 50.6927 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) -131.479 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) -179.8636 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) -2.0352 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) -59.723 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) 118.1054 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,18) -58.5073 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,19) -173.4019 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,18) 57.7268 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,19) -57.1678 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,18) 179.8385 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,19) 64.9439 calculate D2E/DX2 analytically ! ! D50 D(5,17,18,2) -3.8897 calculate D2E/DX2 analytically ! ! D51 D(19,17,18,2) 106.9838 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047162 1.808572 -0.008996 2 6 0 -0.321320 2.347271 -1.390372 3 6 0 -1.242715 3.561859 -1.260658 4 6 0 -0.691077 4.579958 -0.330358 5 6 0 0.557420 4.109552 0.369825 6 6 0 0.398098 2.713757 0.877836 7 1 0 -2.767084 2.889470 -2.586494 8 1 0 -0.190936 0.755525 0.182490 9 1 0 -0.658042 1.592430 -2.128297 10 6 0 -2.400302 3.653681 -1.914978 11 6 0 -1.214441 5.792269 -0.128039 12 1 0 0.927812 4.814618 1.135321 13 1 0 0.678146 2.499677 1.902713 14 1 0 -0.800510 6.516614 0.557480 15 1 0 -2.102887 6.148534 -0.629818 16 1 0 -3.069764 4.498980 -1.830760 17 16 0 1.798942 3.955161 -1.034399 18 8 0 0.915028 2.839094 -1.957946 19 8 0 2.996660 3.350753 -0.467613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507832 0.000000 3 C 2.463741 1.530039 0.000000 4 C 2.863299 2.499049 1.485358 0.000000 5 C 2.409053 2.641233 2.489765 1.506746 0.000000 6 C 1.343164 2.407621 2.825721 2.475629 1.493888 7 H 3.899976 2.776050 2.129237 3.501101 4.613106 8 H 1.079928 2.241551 3.326323 3.890944 3.441602 9 H 2.216152 1.108016 2.230088 3.486977 3.748849 10 C 3.546048 2.510794 1.332881 2.508079 3.765138 11 C 4.152897 3.776131 2.501670 1.335867 2.493772 12 H 3.361005 3.745298 3.467176 2.196379 1.104669 13 H 2.158317 3.444788 3.850306 3.344988 2.226211 14 H 4.801467 4.626789 3.497391 2.133276 2.770043 15 H 4.842179 4.266383 2.797989 2.131505 3.497709 16 H 4.437707 3.518201 2.131037 2.813524 4.260363 17 S 3.011211 2.684685 3.075313 2.661999 1.880706 18 O 2.405450 1.446577 2.380011 2.873887 2.675904 19 O 3.442891 3.587123 4.318076 3.889625 2.688302 6 7 8 9 10 6 C 0.000000 7 H 4.695831 0.000000 8 H 2.159893 4.342526 0.000000 9 H 3.377816 2.517998 2.501667 0.000000 10 C 4.063779 1.081426 4.204756 2.707347 0.000000 11 C 3.617914 4.108642 5.149056 4.685004 3.028692 12 H 2.181860 5.586623 4.316911 4.852694 4.661377 13 H 1.083804 5.672259 2.599334 4.342527 5.038187 14 H 4.000126 5.187307 5.805372 5.610818 4.107160 15 H 4.508396 3.858916 5.779269 5.009102 2.822124 16 H 4.748639 1.803683 5.133642 3.788531 1.081574 17 S 2.675834 4.938956 3.959558 3.579927 4.301157 18 O 2.885236 3.735714 3.185260 2.014383 3.414207 19 O 2.994749 6.158180 4.161563 4.382513 5.595875 11 12 13 14 15 11 C 0.000000 12 H 2.672289 0.000000 13 H 4.306623 2.451566 0.000000 14 H 1.079792 2.493549 4.486854 0.000000 15 H 1.080760 3.752357 5.240422 1.800374 0.000000 16 H 2.830914 4.987772 5.655339 3.863165 2.257906 17 S 3.643752 2.491027 3.464280 3.981491 4.494312 18 O 4.074854 3.670308 3.882783 4.774368 4.671630 19 O 4.879516 2.998738 3.423197 5.048959 5.818871 16 17 18 19 16 H 0.000000 17 S 4.963287 0.000000 18 O 4.318560 1.697012 0.000000 19 O 6.322823 1.456394 2.610762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171576 -1.360939 1.336689 2 6 0 -0.401507 -1.457438 -0.054649 3 6 0 -1.526283 -0.428503 -0.185763 4 6 0 -1.070786 0.939832 0.169866 5 6 0 0.334548 0.960242 0.712916 6 6 0 0.541286 -0.126799 1.716560 7 1 0 -3.051095 -1.772082 -0.820895 8 1 0 0.277484 -2.260369 1.924952 9 1 0 -0.676106 -2.481261 -0.377266 10 6 0 -2.758771 -0.762030 -0.568261 11 6 0 -1.799486 2.049560 0.021405 12 1 0 0.655953 1.954397 1.071591 13 1 0 1.002261 0.123677 2.664924 14 1 0 -1.451284 3.035383 0.291331 15 1 0 -2.804491 2.053171 -0.376081 16 1 0 -3.569735 -0.052172 -0.659049 17 16 0 1.368787 0.431309 -0.766149 18 8 0 0.612879 -1.068391 -1.009768 19 8 0 2.733741 0.270237 -0.284444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650796 0.9801064 0.8639328 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.324231112547 -2.571801660037 2.525975565179 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.758737498655 -2.754158831721 -0.103272309338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.884256387287 -0.809753212284 -0.351041777762 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 -2.023492575734 1.776024817529 0.321000836200 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.632203637951 1.814595132644 1.347216784134 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 1.022881548565 -0.239615781463 3.243828286979 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 -5.765733964316 -3.348749649540 -1.551266061686 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 0.524367838196 -4.271478738488 3.637632734710 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.277654653000 -4.688904312791 -0.712930220001 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 -5.213321918905 -1.440028567689 -1.073858474770 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 -3.400535547928 3.873106395239 0.040449073432 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 1.239572456846 3.693275494204 2.025013150157 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 1.893999033468 0.233715610855 5.035975863905 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 -2.742530191177 5.736041686114 0.550536041670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.299719393662 3.879931007359 -0.710690696004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -6.745820735144 -0.098590587606 -1.245421261041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.586632719189 0.815055458528 -1.447811538520 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 1.158172833323 -2.018967058440 -1.908184468479 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 5.166022401482 0.510674858458 -0.537522136484 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2286825541 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: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Extra\THY-TS-32-pdt2.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) = -0.340880563062E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.08D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.33D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.29 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 -- -1.17485 -1.11393 -1.04104 -1.01048 -0.99284 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60075 -0.56067 Alpha occ. eigenvalues -- -0.54965 -0.53122 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47775 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40024 -0.38628 -0.36635 -0.32436 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01385 0.03073 0.04613 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12666 0.13097 Alpha virt. eigenvalues -- 0.13533 0.14638 0.18445 0.18837 0.19455 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20580 0.20896 Alpha virt. eigenvalues -- 0.21124 0.21381 0.21588 0.21767 0.22625 Alpha virt. eigenvalues -- 0.22674 0.23116 0.26570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17485 -1.11393 -1.04104 -1.01048 -0.99284 1 1 C 1S 0.19191 -0.22653 0.03525 0.32557 -0.27040 2 1PX 0.00320 0.02635 0.00754 0.05051 0.03507 3 1PY 0.08144 -0.06153 -0.03510 0.13574 -0.00529 4 1PZ -0.05935 0.06791 -0.05445 0.06000 0.03372 5 2 C 1S 0.22288 -0.32559 0.17631 -0.07231 -0.27393 6 1PX 0.05910 -0.01470 0.15979 0.05487 0.11662 7 1PY 0.08895 -0.07994 0.00111 -0.02278 0.02589 8 1PZ 0.00382 0.00124 -0.10521 0.16042 -0.10211 9 3 C 1S 0.15934 -0.29674 -0.21352 -0.32532 -0.26878 10 1PX 0.07407 -0.06121 0.08512 0.13133 0.07638 11 1PY 0.00925 0.00193 -0.11438 0.01275 0.17311 12 1PZ 0.01951 -0.01736 -0.01836 0.06993 0.01997 13 4 C 1S 0.18053 -0.25086 -0.39759 -0.11019 0.27661 14 1PX 0.06389 -0.00886 0.05183 0.14818 0.02916 15 1PY -0.04678 0.06062 -0.05819 0.01218 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08056 0.01134 17 5 C 1S 0.28243 -0.14365 -0.20821 0.25198 0.20623 18 1PX 0.01902 0.09733 0.08571 0.03623 -0.06458 19 1PY -0.08813 0.05436 -0.02949 -0.08451 0.06841 20 1PZ -0.04885 -0.01664 0.00572 0.09621 -0.06265 21 6 C 1S 0.21983 -0.17901 -0.07503 0.44141 -0.09938 22 1PX -0.02103 0.05277 0.02045 -0.02673 0.01937 23 1PY -0.00471 0.03898 -0.05329 -0.04919 0.12494 24 1PZ -0.10016 0.05899 0.01432 -0.05543 -0.00809 25 7 H 1S 0.01302 -0.04655 -0.05214 -0.13496 -0.13524 26 8 H 1S 0.04649 -0.06480 0.01626 0.11326 -0.11175 27 9 H 1S 0.05729 -0.10945 0.06973 -0.05331 -0.13520 28 10 C 1S 0.04098 -0.13496 -0.18213 -0.35934 -0.30147 29 1PX 0.03468 -0.07585 -0.05057 -0.09910 -0.09128 30 1PY 0.00747 -0.01703 -0.05139 -0.03617 0.02265 31 1PZ 0.00996 -0.02303 -0.02730 -0.02405 -0.02806 32 11 C 1S 0.05285 -0.11037 -0.32612 -0.15166 0.31600 33 1PX 0.02881 -0.03202 -0.06474 0.01055 0.08161 34 1PY -0.03310 0.05993 0.10815 0.05679 -0.05423 35 1PZ 0.00519 -0.00541 -0.01443 0.01594 0.01911 36 12 H 1S 0.08825 -0.03349 -0.09782 0.09586 0.10447 37 13 H 1S 0.05923 -0.04569 -0.03107 0.16768 -0.03107 38 14 H 1S 0.01856 -0.03360 -0.11816 -0.04122 0.13780 39 15 H 1S 0.01405 -0.03966 -0.12367 -0.08242 0.10197 40 16 H 1S 0.01164 -0.04428 -0.08565 -0.14379 -0.09396 41 17 S 1S 0.52256 0.27393 0.01935 -0.04698 0.11093 42 1PX 0.08321 0.28341 -0.07696 -0.04402 -0.16377 43 1PY -0.10775 -0.00372 -0.14172 0.07036 -0.05693 44 1PZ 0.16695 0.05751 -0.05578 0.06084 -0.00885 45 1D 0 -0.02313 -0.02163 -0.00836 0.01754 -0.00103 46 1D+1 0.01766 0.03896 0.00026 -0.01642 -0.01568 47 1D-1 0.00382 0.00045 -0.00076 0.00052 0.01257 48 1D+2 0.03950 0.04548 -0.02103 -0.00596 -0.02508 49 1D-2 0.00323 -0.01222 0.02174 -0.00747 0.01316 50 18 O 1S 0.30194 -0.20374 0.59889 -0.29465 0.33288 51 1PX -0.00413 0.12762 -0.06059 0.04016 0.06328 52 1PY 0.10057 0.02801 0.02207 -0.01398 0.10096 53 1PZ 0.11696 -0.09056 0.11236 -0.01399 -0.01495 54 19 O 1S 0.39371 0.49890 -0.10825 -0.10971 -0.21257 55 1PX -0.22856 -0.20508 0.02717 0.02814 0.02800 56 1PY 0.01126 0.02737 -0.02795 0.00668 -0.01514 57 1PZ -0.05393 -0.07621 0.00415 0.02953 0.01725 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78430 -0.71285 1 1 C 1S 0.24744 0.24687 0.21678 -0.10074 0.25161 2 1PX -0.04008 0.11786 -0.02910 0.04021 -0.01294 3 1PY -0.09004 0.10030 -0.04750 0.15612 -0.19328 4 1PZ -0.07400 0.19261 0.01271 0.10999 0.00829 5 2 C 1S 0.29269 -0.28856 -0.08221 -0.18970 -0.09897 6 1PX 0.07888 0.10308 -0.06625 -0.00961 0.18835 7 1PY -0.08122 -0.01619 0.10093 0.16912 -0.10948 8 1PZ 0.05303 0.04184 0.22017 -0.08927 0.13367 9 3 C 1S -0.12497 -0.10442 0.13877 0.22592 -0.20156 10 1PX 0.15752 -0.24778 0.08038 0.08789 -0.09508 11 1PY 0.01070 0.03837 0.12893 0.22678 0.13860 12 1PZ 0.05340 -0.05080 0.06762 0.05683 0.02929 13 4 C 1S 0.11740 -0.10167 0.10417 0.23467 0.22382 14 1PX -0.14685 -0.18735 -0.07829 -0.05647 0.16079 15 1PY 0.16509 0.12664 -0.14475 -0.24235 0.06176 16 1PZ -0.02589 -0.02680 -0.09044 -0.00990 0.07145 17 5 C 1S -0.27653 -0.22349 -0.27473 -0.11313 0.12882 18 1PX -0.08630 0.05711 -0.04165 -0.16732 -0.20626 19 1PY 0.04258 -0.05866 -0.09545 -0.10481 0.14096 20 1PZ -0.00684 0.11287 -0.21478 0.10663 -0.12247 21 6 C 1S -0.10859 0.31965 -0.17885 0.16365 -0.22790 22 1PX -0.03157 0.02419 -0.05195 -0.03117 -0.09240 23 1PY -0.16092 -0.17502 -0.23454 -0.00444 -0.12050 24 1PZ 0.02991 0.09922 -0.03024 0.06473 -0.08699 25 7 H 1S -0.13673 0.12216 -0.12068 -0.16557 0.14044 26 8 H 1S 0.12956 0.13156 0.12289 -0.08549 0.21843 27 9 H 1S 0.14700 -0.13485 -0.11562 -0.16325 -0.03238 28 10 C 1S -0.31383 0.27808 -0.15252 -0.18022 0.19339 29 1PX -0.02444 -0.06897 0.06561 0.11168 -0.22107 30 1PY -0.00470 0.03310 0.06342 0.10640 -0.00404 31 1PZ -0.00507 -0.01061 0.03677 0.04610 -0.04620 32 11 C 1S 0.37980 0.24357 -0.05585 -0.21315 -0.22151 33 1PX 0.01243 -0.06669 -0.01654 0.02798 0.19165 34 1PY -0.01921 0.01917 -0.07801 -0.16693 -0.16841 35 1PZ 0.00498 -0.01473 -0.02987 0.00419 0.05557 36 12 H 1S -0.11357 -0.09664 -0.22225 -0.11522 0.07217 37 13 H 1S -0.06121 0.17654 -0.14300 0.09852 -0.19450 38 14 H 1S 0.16836 0.10811 -0.07561 -0.18205 -0.15614 39 15 H 1S 0.16310 0.15450 -0.01641 -0.12145 -0.21811 40 16 H 1S -0.13010 0.17307 -0.07902 -0.10100 0.18435 41 17 S 1S -0.20609 -0.03163 0.33908 -0.31871 -0.13035 42 1PX 0.16891 0.03471 -0.10896 0.10084 0.00106 43 1PY 0.01815 -0.13263 -0.11659 -0.06663 0.01448 44 1PZ -0.03881 -0.08164 -0.07736 -0.07574 -0.00501 45 1D 0 -0.01038 -0.01008 -0.01472 -0.01360 -0.00692 46 1D+1 0.02125 0.01481 -0.00220 0.01821 -0.00638 47 1D-1 -0.01634 0.00043 0.00562 -0.00820 0.00364 48 1D+2 0.02559 -0.01900 -0.02351 0.01422 0.00062 49 1D-2 -0.01059 0.01613 0.02072 0.00410 -0.00955 50 18 O 1S -0.02160 0.25528 -0.15790 0.17979 0.10764 51 1PX -0.11500 0.15457 0.21121 -0.02749 0.07187 52 1PY -0.16588 0.06511 0.29357 -0.04046 -0.08595 53 1PZ 0.07872 -0.06878 -0.03684 -0.06878 -0.00421 54 19 O 1S 0.27971 0.00275 -0.28147 0.32045 0.14411 55 1PX 0.01293 0.00863 -0.08986 0.11360 0.08420 56 1PY 0.00528 -0.03294 -0.03132 -0.02776 -0.00529 57 1PZ -0.02137 -0.01557 -0.04908 0.00227 0.01447 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64048 -0.61299 -0.60075 -0.56067 1 1 C 1S 0.08087 0.02116 0.14425 -0.08258 0.01877 2 1PX -0.01889 -0.14122 -0.00189 -0.15217 0.05467 3 1PY -0.25487 0.08220 -0.20257 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1S 0.00000 0.84560 38 14 H 1S 0.00000 0.00000 0.83819 39 15 H 1S 0.00000 0.00000 0.00000 0.83486 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84058 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.85306 42 1PX 0.00000 0.73960 43 1PY 0.00000 0.00000 0.81732 44 1PZ 0.00000 0.00000 0.00000 1.03861 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.04854 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09433 47 1D-1 0.00000 0.02513 48 1D+2 0.00000 0.00000 0.08308 49 1D-2 0.00000 0.00000 0.00000 0.11279 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87967 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57580 52 1PY 0.00000 1.55177 53 1PZ 0.00000 0.00000 1.56547 54 19 O 1S 0.00000 0.00000 0.00000 1.88295 55 1PX 0.00000 0.00000 0.00000 0.00000 1.34880 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.68111 57 1PZ 0.00000 1.74682 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05458 3 1PY 1.05701 4 1PZ 1.03200 5 2 C 1S 1.09976 6 1PX 0.84778 7 1PY 1.01802 8 1PZ 0.87280 9 3 C 1S 1.11193 10 1PX 0.97881 11 1PY 0.97446 12 1PZ 0.98227 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94773 17 5 C 1S 1.13461 18 1PX 1.06555 19 1PY 1.11647 20 1PZ 1.10624 21 6 C 1S 1.11026 22 1PX 0.97527 23 1PY 0.95441 24 1PZ 1.02206 25 7 H 1S 0.84100 26 8 H 1S 0.83068 27 9 H 1S 0.85070 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01449 32 11 C 1S 1.12111 33 1PX 1.11303 34 1PY 1.07413 35 1PZ 1.07626 36 12 H 1S 0.81847 37 13 H 1S 0.84560 38 14 H 1S 0.83819 39 15 H 1S 0.83486 40 16 H 1S 0.84058 41 17 S 1S 1.85306 42 1PX 0.73960 43 1PY 0.81732 44 1PZ 1.03861 45 1D 0 0.04854 46 1D+1 0.09433 47 1D-1 0.02513 48 1D+2 0.08308 49 1D-2 0.11279 50 18 O 1S 1.87967 51 1PX 1.57580 52 1PY 1.55177 53 1PZ 1.56547 54 19 O 1S 1.88295 55 1PX 1.34880 56 1PY 1.68111 57 1PZ 1.74682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269269 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909726 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062005 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841004 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850704 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320808 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384529 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818474 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.845600 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838191 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834862 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812472 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572707 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.659666 Mulliken charges: 1 1 C -0.269269 2 C 0.161635 3 C -0.047481 4 C 0.090274 5 C -0.422872 6 C -0.062005 7 H 0.158996 8 H 0.169315 9 H 0.149296 10 C -0.320808 11 C -0.384529 12 H 0.181526 13 H 0.154400 14 H 0.161809 15 H 0.165138 16 H 0.159418 17 S 1.187528 18 O -0.572707 19 O -0.659666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099954 2 C 0.310931 3 C -0.047481 4 C 0.090274 5 C -0.241346 6 C 0.092396 10 C -0.002394 11 C -0.057582 17 S 1.187528 18 O -0.572707 19 O -0.659666 APT charges: 1 1 C -0.387648 2 C 0.368161 3 C -0.057876 4 C 0.227635 5 C -0.587299 6 C 0.005080 7 H 0.206533 8 H 0.204250 9 H 0.105459 10 C -0.411189 11 C -0.514725 12 H 0.174062 13 H 0.172484 14 H 0.210544 15 H 0.186282 16 H 0.174683 17 S 1.476267 18 O -0.777578 19 O -0.775113 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183397 2 C 0.473620 3 C -0.057876 4 C 0.227635 5 C -0.413236 6 C 0.177564 10 C -0.029972 11 C -0.117899 17 S 1.476267 18 O -0.777578 19 O -0.775113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6579 Y= 1.1148 Z= 0.5403 Tot= 3.8620 N-N= 3.512286825541D+02 E-N=-6.304272735879D+02 KE=-3.450282897878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174851 -0.999137 2 O -1.113928 -0.984248 3 O -1.041036 -0.953617 4 O -1.010478 -0.991936 5 O -0.992843 -0.952990 6 O -0.904353 -0.877155 7 O -0.867340 -0.847387 8 O -0.801769 -0.734021 9 O -0.784298 -0.744195 10 O -0.712855 -0.711310 11 O -0.646216 -0.615966 12 O -0.640483 -0.560235 13 O -0.612989 -0.600427 14 O -0.600752 -0.537657 15 O -0.560667 -0.515137 16 O -0.549647 -0.451256 17 O -0.531215 -0.498869 18 O -0.525231 -0.499928 19 O -0.509948 -0.482509 20 O -0.484381 -0.402326 21 O -0.477746 -0.417606 22 O -0.474112 -0.393641 23 O -0.455960 -0.424256 24 O -0.436575 -0.417056 25 O -0.410818 -0.334174 26 O -0.400238 -0.294395 27 O -0.386277 -0.372238 28 O -0.366350 -0.359607 29 O -0.324364 -0.278133 30 V -0.011769 -0.278033 31 V -0.002830 -0.160298 32 V 0.013853 -0.209476 33 V 0.030734 -0.193979 34 V 0.046133 -0.141538 35 V 0.055577 -0.241816 36 V 0.111766 -0.210111 37 V 0.114562 -0.160538 38 V 0.126656 -0.216735 39 V 0.130972 -0.218828 40 V 0.135325 -0.214682 41 V 0.146378 -0.230439 42 V 0.184453 -0.243442 43 V 0.188371 -0.243560 44 V 0.194552 -0.178988 45 V 0.198098 -0.200271 46 V 0.202589 -0.147041 47 V 0.204941 -0.166091 48 V 0.205798 -0.227498 49 V 0.208959 -0.166407 50 V 0.211243 -0.219593 51 V 0.213809 -0.220707 52 V 0.215880 -0.261277 53 V 0.217669 -0.247183 54 V 0.226248 -0.246337 55 V 0.226742 -0.129367 56 V 0.231158 -0.117594 57 V 0.265703 -0.035432 Total kinetic energy from orbitals=-3.450282897878D+01 Exact polarizability: 118.122 7.055 107.599 5.897 8.025 57.157 Approx polarizability: 88.042 8.797 85.178 7.799 8.348 44.194 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8372 -0.5973 -0.2045 0.1364 0.5121 1.3340 Low frequencies --- 61.4493 114.8081 173.1339 Diagonal vibrational polarizability: 21.1061790 25.9827218 22.2705572 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.4492 114.8080 173.1339 Red. masses -- 3.9438 6.6748 5.4206 Frc consts -- 0.0088 0.0518 0.0957 IR Inten -- 0.3064 3.4085 5.4783 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.09 0.09 0.13 -0.07 0.20 0.00 0.03 2 6 0.01 0.01 -0.09 0.03 0.06 -0.05 0.03 0.00 0.10 3 6 -0.03 -0.02 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 4 6 0.01 -0.01 -0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 5 6 -0.02 -0.02 0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 6 6 -0.03 -0.07 -0.02 0.03 0.16 -0.10 0.13 0.01 0.06 7 1 -0.13 -0.07 0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 8 1 0.04 -0.09 -0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 9 1 0.03 0.02 -0.16 0.07 0.03 0.00 0.06 -0.01 0.12 10 6 -0.10 -0.06 0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 11 6 0.09 0.01 -0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 12 1 -0.05 -0.03 0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 13 1 -0.04 -0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 14 1 0.11 0.03 -0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 15 1 0.13 0.02 -0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 16 1 -0.13 -0.08 0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 17 16 0.03 0.05 0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 8 -0.02 0.10 -0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 19 8 0.00 -0.02 0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 4 5 6 A A A Frequencies -- 217.2244 288.5787 300.3953 Red. masses -- 6.8311 8.0360 3.0544 Frc consts -- 0.1899 0.3943 0.1624 IR Inten -- 19.7805 10.6922 2.0162 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 0.08 -0.02 -0.05 2 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 0.01 -0.01 -0.03 3 6 -0.04 0.00 0.07 0.18 0.08 -0.10 0.04 0.01 -0.02 4 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 -0.03 0.03 0.04 6 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 0.06 -0.02 -0.03 7 1 -0.09 0.13 -0.13 0.24 -0.10 0.16 -0.27 0.33 -0.01 8 1 0.36 -0.05 -0.10 0.13 -0.01 -0.10 0.20 -0.04 -0.10 9 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 -0.04 0.00 -0.03 10 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 -0.04 0.25 0.04 11 6 0.06 0.03 -0.05 0.12 0.19 0.07 -0.19 -0.11 -0.08 12 1 0.05 -0.02 -0.10 0.08 0.01 0.03 -0.05 0.03 0.06 13 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 0.15 -0.06 -0.07 14 1 0.13 0.03 -0.12 0.20 0.11 0.26 -0.41 -0.03 -0.10 15 1 0.06 0.07 -0.04 0.15 0.35 -0.01 -0.16 -0.34 -0.16 16 1 0.04 0.17 -0.15 0.06 -0.16 0.22 0.09 0.42 0.16 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 -0.02 0.01 0.03 18 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 0.12 -0.09 0.07 19 8 -0.11 0.30 0.34 -0.29 -0.11 0.15 -0.01 -0.05 -0.02 7 8 9 A A A Frequencies -- 349.0614 362.3533 394.3659 Red. masses -- 3.9281 4.6319 2.7059 Frc consts -- 0.2820 0.3583 0.2479 IR Inten -- 8.4655 12.1717 5.3195 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 2 6 0.10 -0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.11 -0.02 0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 4 6 0.07 0.00 0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 5 6 0.04 0.00 0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 6 6 -0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 7 1 -0.03 0.17 -0.01 0.29 -0.19 0.01 -0.37 0.13 0.05 8 1 0.05 0.02 0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 9 1 0.09 -0.05 0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 10 6 0.09 0.12 0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 11 6 -0.04 -0.08 -0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 12 1 0.14 -0.01 -0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 13 1 -0.63 0.12 0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 14 1 -0.16 -0.03 -0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 15 1 -0.04 -0.22 -0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 16 1 0.18 0.23 0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 17 16 -0.01 -0.09 -0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 8 -0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 19 8 0.00 0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 10 11 12 A A A Frequencies -- 445.6888 470.3917 529.7801 Red. masses -- 3.3161 3.8511 3.1622 Frc consts -- 0.3881 0.5021 0.5229 IR Inten -- 15.1759 4.3101 20.8712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 2 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 3 6 -0.08 -0.03 0.22 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 4 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 5 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 6 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 7 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 8 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 9 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 10 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 12 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 13 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 14 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 15 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 16 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 19 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 560.0042 609.6129 615.4084 Red. masses -- 2.6938 2.2167 1.5988 Frc consts -- 0.4977 0.4854 0.3568 IR Inten -- 8.0480 10.6345 7.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 -0.03 0.03 -0.06 2 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 -0.03 -0.04 -0.03 3 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 -0.03 -0.02 0.10 4 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 -0.01 -0.02 0.10 5 6 0.15 0.02 0.01 0.03 0.12 -0.01 0.01 0.06 0.01 6 6 -0.06 0.02 0.06 -0.09 0.03 -0.12 -0.02 0.02 -0.04 7 1 0.08 -0.13 0.07 0.15 0.06 -0.38 -0.11 -0.10 0.48 8 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 -0.06 0.05 -0.01 9 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 -0.07 -0.03 -0.02 10 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 -0.01 -0.01 11 6 0.05 -0.11 0.01 0.05 -0.04 0.01 0.02 -0.01 0.00 12 1 0.17 0.01 0.02 0.05 0.10 -0.01 0.02 0.06 0.00 13 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 -0.09 -0.02 0.00 14 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 -0.11 -0.05 0.29 15 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 0.17 0.03 -0.39 16 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 0.15 0.08 -0.60 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 0.02 0.04 0.00 18 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 -0.09 -0.03 19 8 -0.03 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.01 16 17 18 A A A Frequencies -- 629.5428 699.6542 752.8181 Red. masses -- 2.6882 3.4280 4.6437 Frc consts -- 0.6277 0.9887 1.5506 IR Inten -- 58.4449 41.9078 4.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 3 6 -0.01 0.03 -0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 5 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 6 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.17 0.06 -0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 8 1 0.02 -0.02 0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 9 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 11 6 -0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 12 1 0.02 -0.06 -0.02 -0.25 0.13 0.34 -0.19 0.05 0.26 13 1 -0.11 0.09 0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 14 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 15 1 0.10 0.02 -0.32 -0.12 0.05 0.37 -0.03 0.07 0.06 16 1 -0.17 -0.13 0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 17 16 0.04 0.12 0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 8 -0.12 -0.20 -0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 19 8 0.05 0.01 0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 819.6531 841.1238 860.3427 Red. masses -- 2.2651 3.9858 1.9115 Frc consts -- 0.8966 1.6614 0.8336 IR Inten -- 11.3584 4.9031 7.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 2 6 -0.08 0.08 -0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.07 0.04 0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 4 6 -0.02 -0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 5 6 -0.06 -0.13 -0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 6 6 -0.06 0.03 0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 7 1 0.21 0.01 0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 8 1 0.51 -0.09 -0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 9 1 -0.14 0.10 -0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 10 6 0.12 0.04 0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 11 6 0.02 -0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 12 1 -0.07 -0.07 -0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 13 1 0.48 0.01 -0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 14 1 0.16 -0.15 0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 15 1 0.04 0.05 -0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 16 1 0.13 0.03 -0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 17 16 0.00 0.01 0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 930.1119 947.7974 965.3815 Red. masses -- 1.7852 1.5816 1.5879 Frc consts -- 0.9099 0.8371 0.8719 IR Inten -- 7.6664 4.3784 1.9313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 4 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 5 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 6 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 7 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 8 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 9 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.03 0.02 0.01 10 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 11 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 12 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 13 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 14 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 15 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 16 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1027.2858 1030.3158 1041.7852 Red. masses -- 3.5220 1.3596 1.3570 Frc consts -- 2.1899 0.8504 0.8678 IR Inten -- 105.1449 35.1794 108.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 3 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 4 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 8 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 10 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 11 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 12 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 13 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 14 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 15 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 16 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.09 0.63 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1069.4691 1076.6425 1086.2520 Red. masses -- 1.7466 4.3634 1.5932 Frc consts -- 1.1770 2.9800 1.1076 IR Inten -- 36.4947 182.0731 51.6192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 2 6 0.03 0.05 0.14 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 4 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 5 6 0.03 -0.08 0.00 0.06 -0.08 -0.02 0.06 -0.05 -0.02 6 6 -0.05 0.00 -0.09 -0.03 0.03 -0.02 -0.02 0.03 -0.02 7 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 8 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 9 1 0.24 -0.19 0.70 -0.15 0.01 -0.04 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 12 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 13 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 14 1 -0.02 -0.01 0.06 0.10 -0.08 0.11 0.05 -0.05 0.08 15 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 16 1 -0.07 -0.05 0.10 0.06 0.05 0.03 0.05 0.05 -0.01 17 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 18 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 19 8 0.01 0.00 0.00 -0.35 0.04 -0.11 0.12 -0.01 0.04 31 32 33 A A A Frequencies -- 1115.4663 1146.6219 1192.4322 Red. masses -- 1.7664 1.1696 1.2258 Frc consts -- 1.2950 0.9060 1.0269 IR Inten -- 89.1302 1.9981 3.3172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 4 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 5 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 6 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 8 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 9 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 10 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 11 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 12 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 13 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 14 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 15 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 16 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1198.3001 1230.0291 1262.9265 Red. masses -- 1.9592 2.0922 1.8212 Frc consts -- 1.6575 1.8650 1.7114 IR Inten -- 21.1074 8.1219 42.6473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 2 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 4 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 5 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 6 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 7 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 8 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 10 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 11 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 12 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 13 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 14 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 15 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 16 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.2843 1313.6019 1330.6776 Red. masses -- 2.1599 2.4611 1.2070 Frc consts -- 2.1882 2.5021 1.2592 IR Inten -- 13.9160 7.3937 18.6906 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.16 0.04 0.01 0.09 0.01 0.00 0.01 2 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 -0.02 0.01 -0.01 3 6 0.03 -0.07 0.00 -0.08 0.17 0.01 0.03 0.01 0.01 4 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 -0.07 0.01 -0.02 5 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 0.05 -0.02 0.04 6 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 -0.01 0.01 -0.02 7 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 -0.39 0.16 -0.08 8 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 -0.01 -0.02 -0.02 9 1 -0.10 0.00 0.00 0.12 -0.11 0.05 0.07 -0.03 0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 0.01 0.01 11 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 -0.02 0.05 0.00 12 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 -0.07 0.05 -0.06 13 1 -0.07 -0.62 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 14 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 0.46 -0.17 0.16 15 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 -0.57 -0.08 16 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 -0.24 -0.33 -0.12 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1981 1734.3281 1790.8529 Red. masses -- 1.4351 8.5856 9.7848 Frc consts -- 1.5414 15.2154 18.4895 IR Inten -- 48.4585 12.5635 9.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.01 -0.01 3 6 -0.01 -0.11 -0.02 -0.01 0.01 0.00 0.24 0.00 0.07 4 6 0.07 0.09 0.04 0.00 -0.02 0.00 -0.37 0.53 -0.08 5 6 -0.01 -0.03 0.00 0.01 0.05 0.01 0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 -0.55 -0.12 0.01 -0.02 0.00 7 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 8 1 0.00 0.01 0.00 -0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 0.06 -0.04 -0.07 0.09 -0.19 0.02 -0.03 -0.01 10 6 -0.07 0.00 -0.02 0.01 0.00 0.00 -0.20 -0.05 -0.06 11 6 -0.05 0.04 -0.01 0.00 0.01 0.00 0.29 -0.43 0.06 12 1 -0.16 0.06 -0.07 -0.07 0.08 -0.22 -0.10 0.04 -0.05 13 1 -0.01 -0.04 0.01 -0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 0.47 -0.17 0.16 0.00 0.01 0.00 -0.10 -0.25 -0.08 15 1 -0.02 -0.37 -0.06 0.00 -0.01 0.00 0.26 0.01 0.10 16 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1805.0323 2706.3039 2719.8942 Red. masses -- 9.9165 1.0677 1.0705 Frc consts -- 19.0361 4.6074 4.6661 IR Inten -- 0.7786 56.5333 41.9539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 8 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 10 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 12 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 13 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 14 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 15 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 16 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7957 2728.9371 2756.4529 Red. masses -- 1.0943 1.0934 1.0730 Frc consts -- 4.7832 4.7975 4.8032 IR Inten -- 85.9533 70.5574 107.4131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 7 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 9 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 10 6 0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 11 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 12 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 13 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 14 1 0.03 0.11 0.03 0.17 0.59 0.14 0.00 -0.01 0.00 15 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 16 1 -0.55 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3666 2781.2604 2789.7525 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8371 IR Inten -- 153.5715 176.4767 145.0810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 0.09 0.31 0.08 8 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 -0.01 0.06 -0.04 9 1 0.02 0.05 0.02 0.01 0.03 0.01 0.01 0.02 0.01 10 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.03 -0.01 -0.01 11 6 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 -0.01 12 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 14 1 0.01 0.03 0.01 0.11 0.32 0.09 -0.21 -0.58 -0.16 15 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 0.56 0.00 0.22 16 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 0.25 -0.21 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.876821841.372682088.98324 X 0.99940 -0.01031 0.03312 Y 0.01006 0.99992 0.00784 Z -0.03320 -0.00751 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66508 0.98011 0.86393 Zero-point vibrational energy 353089.4 (Joules/Mol) 84.39040 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.41 165.18 249.10 312.54 415.20 (Kelvin) 432.20 502.22 521.34 567.40 641.25 676.79 762.23 805.72 877.10 885.43 905.77 1006.65 1083.14 1179.30 1210.19 1237.84 1338.22 1363.67 1388.97 1478.03 1482.39 1498.89 1538.73 1549.05 1562.87 1604.91 1649.73 1715.64 1724.08 1769.74 1817.07 1886.64 1889.98 1914.55 1942.63 2495.31 2576.63 2597.04 3893.76 3913.32 3918.93 3926.33 3965.92 3990.25 4001.61 4013.83 Zero-point correction= 0.134485 (Hartree/Particle) Thermal correction to Energy= 0.144079 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100397 Sum of electronic and thermal Energies= 0.109991 Sum of electronic and thermal Enthalpies= 0.110935 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.981 95.392 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.020 24.315 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.982 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138597D-45 -45.858247 -105.592517 Total V=0 0.100063D+17 16.000275 36.841994 Vib (Bot) 0.221495D-59 -59.654636 -137.359876 Vib (Bot) 1 0.335997D+01 0.526335 1.211932 Vib (Bot) 2 0.178209D+01 0.250929 0.577786 Vib (Bot) 3 0.116279D+01 0.065501 0.150822 Vib (Bot) 4 0.911650D+00 -0.040172 -0.092499 Vib (Bot) 5 0.663186D+00 -0.178365 -0.410700 Vib (Bot) 6 0.632947D+00 -0.198632 -0.457368 Vib (Bot) 7 0.528881D+00 -0.276642 -0.636992 Vib (Bot) 8 0.505040D+00 -0.296674 -0.683118 Vib (Bot) 9 0.453813D+00 -0.343123 -0.790070 Vib (Bot) 10 0.386112D+00 -0.413287 -0.951627 Vib (Bot) 11 0.358464D+00 -0.445554 -1.025926 Vib (Bot) 12 0.301940D+00 -0.520080 -1.197527 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242517D+00 -0.615257 -1.416683 Vib (Bot) 15 0.238783D+00 -0.621997 -1.432202 Vib (V=0) 0.159914D+03 2.203886 5.074635 Vib (V=0) 1 0.389697D+01 0.590727 1.360199 Vib (V=0) 2 0.235090D+01 0.371235 0.854799 Vib (V=0) 3 0.176573D+01 0.246925 0.568566 Vib (V=0) 4 0.153976D+01 0.187454 0.431628 Vib (V=0) 5 0.133055D+01 0.124032 0.285593 Vib (V=0) 6 0.130661D+01 0.116147 0.267437 Vib (V=0) 7 0.122782D+01 0.089133 0.205236 Vib (V=0) 8 0.121068D+01 0.083029 0.191182 Vib (V=0) 9 0.117524D+01 0.070126 0.161470 Vib (V=0) 10 0.113173D+01 0.053743 0.123747 Vib (V=0) 11 0.111522D+01 0.047361 0.109052 Vib (V=0) 12 0.108410D+01 0.035068 0.080746 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105571D+01 0.023545 0.054214 Vib (V=0) 15 0.105409D+01 0.022878 0.052679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730928D+06 5.863875 13.502070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000589 -0.000000736 -0.000001617 2 6 -0.000016226 -0.000015582 0.000001980 3 6 0.000014140 0.000001734 0.000010537 4 6 0.000004048 -0.000011879 -0.000003676 5 6 -0.000049447 0.000017994 0.000043949 6 6 0.000008606 0.000003033 -0.000007386 7 1 -0.000000052 0.000002034 -0.000001870 8 1 -0.000001352 0.000001363 0.000001570 9 1 0.000003085 0.000004436 -0.000002548 10 6 -0.000012812 -0.000004665 -0.000006921 11 6 -0.000005476 0.000013682 0.000000695 12 1 0.000007278 -0.000003026 -0.000012792 13 1 0.000000272 -0.000000611 0.000001593 14 1 -0.000000535 0.000001252 0.000001140 15 1 0.000000520 0.000001678 0.000000704 16 1 -0.000002160 -0.000000358 0.000001471 17 16 0.000108594 -0.000087111 0.000025246 18 8 0.000003840 0.000019407 -0.000013417 19 8 -0.000061734 0.000057354 -0.000038657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108594 RMS 0.000025049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089616 RMS 0.000011162 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02934 Eigenvalues --- 0.03439 0.03847 0.04409 0.04495 0.04933 Eigenvalues --- 0.05571 0.05672 0.08165 0.08478 0.08556 Eigenvalues --- 0.08651 0.09525 0.09725 0.09956 0.10558 Eigenvalues --- 0.10641 0.10684 0.13683 0.14406 0.14872 Eigenvalues --- 0.15879 0.16372 0.19902 0.25076 0.25899 Eigenvalues --- 0.26172 0.26821 0.26904 0.27139 0.27829 Eigenvalues --- 0.28046 0.28223 0.30539 0.32658 0.34455 Eigenvalues --- 0.36094 0.43423 0.48639 0.64706 0.77181 Eigenvalues --- 0.78159 Angle between quadratic step and forces= 66.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034664 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00000 -0.00003 -0.00003 2.84936 R2 2.53821 0.00001 0.00000 0.00002 0.00002 2.53823 R3 2.04077 0.00000 0.00000 0.00000 0.00000 2.04077 R4 2.89135 0.00000 0.00000 0.00000 0.00000 2.89135 R5 2.09385 0.00000 0.00000 -0.00002 -0.00002 2.09383 R6 2.73363 0.00002 0.00000 0.00010 0.00010 2.73373 R7 2.80692 0.00000 0.00000 0.00000 0.00000 2.80692 R8 2.51878 0.00002 0.00000 0.00002 0.00002 2.51880 R9 2.84734 0.00000 0.00000 -0.00005 -0.00005 2.84728 R10 2.52442 0.00002 0.00000 0.00003 0.00003 2.52445 R11 2.82304 0.00000 0.00000 -0.00006 -0.00006 2.82298 R12 2.08752 -0.00001 0.00000 -0.00006 -0.00006 2.08746 R13 3.55402 0.00004 0.00000 0.00042 0.00042 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04360 0.00000 0.00000 -0.00001 -0.00001 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.04234 0.00000 0.00000 -0.00001 -0.00001 2.04233 R19 3.20689 0.00000 0.00000 -0.00017 -0.00017 3.20672 R20 2.75219 -0.00009 0.00000 -0.00024 -0.00024 2.75194 A1 2.00908 0.00000 0.00000 0.00001 0.00001 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19470 0.00000 0.00000 -0.00002 -0.00002 2.19467 A4 1.89171 0.00000 0.00000 -0.00006 -0.00006 1.89165 A5 2.00645 0.00001 0.00000 0.00010 0.00010 2.00654 A6 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A7 1.99792 0.00000 0.00000 0.00002 0.00002 1.99794 A8 1.85256 0.00000 0.00000 0.00000 0.00000 1.85256 A9 1.80292 0.00000 0.00000 -0.00005 -0.00005 1.80287 A10 1.95364 0.00000 0.00000 0.00001 0.00001 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19295 0.00000 0.00000 0.00001 0.00001 2.19296 A13 1.96577 0.00000 0.00000 0.00001 0.00001 1.96579 A14 2.17899 0.00000 0.00000 -0.00001 -0.00001 2.17898 A15 2.13836 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94052 0.00000 0.00000 0.00012 0.00012 1.94064 A17 1.98295 0.00000 0.00000 0.00010 0.00010 1.98305 A18 1.79841 0.00001 0.00000 -0.00003 -0.00003 1.79839 A19 1.97845 0.00001 0.00000 0.00014 0.00014 1.97860 A20 1.82100 -0.00001 0.00000 -0.00021 -0.00021 1.82079 A21 1.92672 0.00000 0.00000 -0.00018 -0.00018 1.92654 A22 2.02695 0.00000 0.00000 0.00004 0.00004 2.02699 A23 2.18572 0.00000 0.00000 -0.00004 -0.00004 2.18568 A24 2.06982 0.00000 0.00000 0.00001 0.00001 2.06983 A25 2.15401 0.00000 0.00000 0.00002 0.00002 2.15403 A26 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15884 0.00000 0.00000 -0.00001 -0.00001 2.15884 A29 2.15424 0.00000 0.00000 0.00002 0.00002 2.15426 A30 1.97008 0.00000 0.00000 -0.00001 -0.00001 1.97007 A31 1.68755 0.00000 0.00000 -0.00006 -0.00006 1.68749 A32 1.86124 0.00002 0.00000 0.00007 0.00007 1.86131 A33 1.94681 0.00002 0.00000 0.00056 0.00056 1.94737 A34 2.04344 0.00000 0.00000 0.00010 0.00010 2.04353 D1 -0.91320 0.00000 0.00000 0.00002 0.00002 -0.91319 D2 3.10957 0.00000 0.00000 -0.00004 -0.00004 3.10953 D3 1.09582 0.00000 0.00000 -0.00003 -0.00003 1.09579 D4 2.25715 0.00000 0.00000 -0.00004 -0.00004 2.25712 D5 -0.00326 0.00000 0.00000 -0.00009 -0.00009 -0.00335 D6 -2.01701 0.00000 0.00000 -0.00008 -0.00008 -2.01709 D7 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D8 -3.10252 0.00000 0.00000 0.00000 0.00000 -3.10252 D9 3.10896 0.00000 0.00000 0.00005 0.00005 3.10901 D10 0.00811 0.00000 0.00000 0.00005 0.00005 0.00817 D11 0.94687 0.00000 0.00000 0.00025 0.00025 0.94712 D12 -2.18729 0.00000 0.00000 0.00039 0.00039 -2.18690 D13 -3.07117 0.00000 0.00000 0.00035 0.00035 -3.07082 D14 0.07786 0.00000 0.00000 0.00049 0.00049 0.07835 D15 -1.09443 0.00000 0.00000 0.00029 0.00029 -1.09414 D16 2.05460 0.00000 0.00000 0.00043 0.00043 2.05503 D17 -0.92524 0.00001 0.00000 0.00032 0.00032 -0.92492 D18 1.10892 0.00000 0.00000 0.00024 0.00024 1.10916 D19 -3.06646 0.00000 0.00000 0.00024 0.00024 -3.06622 D20 -0.10833 0.00000 0.00000 -0.00045 -0.00045 -0.10879 D21 3.02088 0.00000 0.00000 -0.00053 -0.00053 3.02035 D22 3.02553 0.00000 0.00000 -0.00060 -0.00060 3.02493 D23 -0.12844 0.00000 0.00000 -0.00068 -0.00068 -0.12912 D24 -0.01029 0.00000 0.00000 -0.00021 -0.00021 -0.01050 D25 3.13208 0.00000 0.00000 -0.00021 -0.00021 3.13187 D26 3.13979 0.00000 0.00000 -0.00005 -0.00005 3.13974 D27 -0.00102 0.00000 0.00000 -0.00005 -0.00005 -0.00107 D28 -0.78946 0.00000 0.00000 0.00042 0.00042 -0.78904 D29 -3.04630 -0.00001 0.00000 0.00003 0.00003 -3.04627 D30 1.15212 0.00000 0.00000 0.00021 0.00021 1.15234 D31 2.36418 0.00000 0.00000 0.00050 0.00050 2.36468 D32 0.10734 0.00000 0.00000 0.00011 0.00011 0.10745 D33 -1.97742 0.00000 0.00000 0.00029 0.00029 -1.97713 D34 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D35 0.00193 0.00000 0.00000 0.00000 0.00000 0.00194 D36 -0.01945 0.00000 0.00000 -0.00009 -0.00009 -0.01953 D37 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D38 0.88475 0.00000 0.00000 -0.00016 -0.00016 0.88459 D39 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D40 -3.13921 0.00000 0.00000 0.00020 0.00020 -3.13901 D41 -0.03552 0.00001 0.00000 0.00020 0.00020 -0.03532 D42 -1.04236 -0.00001 0.00000 -0.00008 -0.00008 -1.04244 D43 2.06133 0.00000 0.00000 -0.00008 -0.00008 2.06125 D44 -1.02114 0.00001 0.00000 0.00023 0.00023 -1.02091 D45 -3.02643 -0.00001 0.00000 -0.00037 -0.00037 -3.02680 D46 1.00752 0.00001 0.00000 0.00027 0.00027 1.00780 D47 -0.99777 -0.00001 0.00000 -0.00032 -0.00032 -0.99809 D48 3.13877 0.00001 0.00000 0.00022 0.00022 3.13900 D49 1.13349 -0.00001 0.00000 -0.00038 -0.00038 1.13311 D50 -0.06789 -0.00001 0.00000 -0.00039 -0.00039 -0.06828 D51 1.86722 0.00001 0.00000 -0.00019 -0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-4.884310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.53 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8807 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0798 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.697 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4564 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 115.1119 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1181 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7469 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3871 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9609 -DE/DX = 0.0 ! ! A6 A(1,2,18) 108.9971 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.4722 -DE/DX = 0.0 ! ! A8 A(3,2,18) 106.1441 -DE/DX = 0.0 ! ! A9 A(9,2,18) 103.2999 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9352 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4167 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6466 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6306 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8467 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5187 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1834 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6146 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0414 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3571 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3359 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3928 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1356 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2327 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.592 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4156 -DE/DX = 0.0 ! ! A26 A(3,10,16) 123.5855 -DE/DX = 0.0 ! ! A27 A(7,10,16) 112.9988 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.6927 -DE/DX = 0.0 ! ! A29 A(4,11,15) 123.4289 -DE/DX = 0.0 ! ! A30 A(14,11,15) 112.8771 -DE/DX = 0.0 ! ! A31 A(5,17,18) 96.6894 -DE/DX = 0.0 ! ! A32 A(5,17,19) 106.6414 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5439 -DE/DX = 0.0 ! ! A34 A(2,18,17) 117.0804 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.3226 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.1653 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 62.7856 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 129.3254 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.1867 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) -115.5664 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0956 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -177.7611 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.1304 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4649 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 54.2515 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -125.3223 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -175.965 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 4.4612 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) -62.7065 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) 117.7197 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) -53.0121 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) 63.5365 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) -175.695 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -6.207 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 173.0837 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 173.3503 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -7.3591 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) -0.5896 -DE/DX = 0.0 ! ! D25 D(2,3,10,16) 179.4551 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) 179.8969 -DE/DX = 0.0 ! ! D27 D(4,3,10,16) -0.0585 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -45.2327 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -174.5401 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) 66.0117 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 135.4577 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) 6.1503 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) -113.2979 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) 179.6622 -DE/DX = 0.0 ! ! D35 D(3,4,11,15) 0.1109 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -1.1142 -DE/DX = 0.0 ! ! D37 D(5,4,11,15) 179.3344 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) 50.6927 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) -131.479 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) -179.8636 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) -2.0352 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) -59.723 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) 118.1054 -DE/DX = 0.0 ! ! D44 D(4,5,17,18) -58.5073 -DE/DX = 0.0 ! ! D45 D(4,5,17,19) -173.4019 -DE/DX = 0.0 ! ! D46 D(6,5,17,18) 57.7268 -DE/DX = 0.0 ! ! D47 D(6,5,17,19) -57.1678 -DE/DX = 0.0 ! ! D48 D(12,5,17,18) 179.8385 -DE/DX = 0.0 ! ! D49 D(12,5,17,19) 64.9439 -DE/DX = 0.0 ! ! D50 D(5,17,18,2) -3.8897 -DE/DX = 0.0 ! ! 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 19:58:48 2017.