Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10168. 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 19-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_ OPTMIN.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48607 0.94427 0. C -0.44446 1.87259 -0.02333 C 0.79596 1.564 0.5557 C 0.98874 0.30448 1.15452 C -0.06154 -0.62803 1.16734 C -1.29316 -0.30754 0.59574 H 1.81094 3.25792 -0.35958 H -2.44542 1.19076 -0.45106 H -0.5964 2.8411 -0.49875 C 1.88163 2.59989 0.53235 C 2.31312 -0.0381 1.73335 H 0.08805 -1.60696 1.61898 H -2.10381 -1.03474 0.60778 H 2.48622 0.49382 2.68748 H 1.85389 3.22296 1.45214 H 2.41439 -1.11492 1.95465 S 3.60971 0.47329 0.53819 O 3.22527 2.09966 0.48701 O 3.33224 -0.2166 -0.71677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3954 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0884 estimate D2E/DX2 ! ! R4 R(2,3) 1.4033 estimate D2E/DX2 ! ! R5 R(2,9) 1.0895 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.5008 estimate D2E/DX2 ! ! R8 R(4,5) 1.4046 estimate D2E/DX2 ! ! R9 R(4,11) 1.4854 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0891 estimate D2E/DX2 ! ! R13 R(7,10) 1.1107 estimate D2E/DX2 ! ! R14 R(10,15) 1.1113 estimate D2E/DX2 ! ! R15 R(10,18) 1.4345 estimate D2E/DX2 ! ! R16 R(11,14) 1.106 estimate D2E/DX2 ! ! R17 R(11,16) 1.104 estimate D2E/DX2 ! ! R18 R(11,17) 1.836 estimate D2E/DX2 ! ! R19 R(17,18) 1.672 estimate D2E/DX2 ! ! R20 R(17,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9472 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0236 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0278 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.439 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6398 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9207 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5566 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.7675 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.6721 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6984 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.6149 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.6653 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2565 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.8769 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8653 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9523 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.9466 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.0489 estimate D2E/DX2 ! ! A20 A(3,10,15) 110.8584 estimate D2E/DX2 ! ! A21 A(3,10,18) 115.9384 estimate D2E/DX2 ! ! A22 A(7,10,15) 109.3237 estimate D2E/DX2 ! ! A23 A(7,10,18) 103.9362 estimate D2E/DX2 ! ! A24 A(15,10,18) 104.1858 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3948 estimate D2E/DX2 ! ! A26 A(4,11,16) 112.6357 estimate D2E/DX2 ! ! A27 A(4,11,17) 108.1637 estimate D2E/DX2 ! ! A28 A(14,11,16) 106.3687 estimate D2E/DX2 ! ! A29 A(14,11,17) 108.4859 estimate D2E/DX2 ! ! A30 A(16,11,17) 109.7174 estimate D2E/DX2 ! ! A31 A(11,17,18) 97.3823 estimate D2E/DX2 ! ! A32 A(11,17,19) 107.0955 estimate D2E/DX2 ! ! A33 A(18,17,19) 112.9526 estimate D2E/DX2 ! ! A34 A(10,18,17) 123.6156 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4486 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.281 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9935 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.2768 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0613 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.5686 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6191 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.4521 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.8496 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2768 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.4215 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.258 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.2094 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.4613 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -30.7025 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 91.735 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -149.7775 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 150.0113 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -87.5512 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 30.9363 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.3127 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2729 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.6241 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.9615 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 74.0696 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -166.5038 estimate D2E/DX2 ! ! D29 D(3,4,11,17) -45.0698 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -107.6176 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 11.809 estimate D2E/DX2 ! ! D32 D(5,4,11,17) 133.243 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.3192 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9491 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2664 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.3635 estimate D2E/DX2 ! ! D37 D(3,10,18,17) -3.2038 estimate D2E/DX2 ! ! D38 D(7,10,18,17) -126.6262 estimate D2E/DX2 ! ! D39 D(15,10,18,17) 118.8929 estimate D2E/DX2 ! ! D40 D(4,11,17,18) 59.282 estimate D2E/DX2 ! ! D41 D(4,11,17,19) -57.5421 estimate D2E/DX2 ! ! D42 D(14,11,17,18) -61.6817 estimate D2E/DX2 ! ! D43 D(14,11,17,19) -178.5059 estimate D2E/DX2 ! ! D44 D(16,11,17,18) -177.4973 estimate D2E/DX2 ! ! D45 D(16,11,17,19) 65.6786 estimate D2E/DX2 ! ! D46 D(11,17,18,10) -37.4025 estimate D2E/DX2 ! ! D47 D(19,17,18,10) 74.7317 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486068 0.944272 0.000000 2 6 0 -0.444461 1.872592 -0.023328 3 6 0 0.795956 1.564003 0.555700 4 6 0 0.988744 0.304481 1.154516 5 6 0 -0.061541 -0.628030 1.167341 6 6 0 -1.293157 -0.307538 0.595742 7 1 0 1.810939 3.257919 -0.359580 8 1 0 -2.445423 1.190759 -0.451062 9 1 0 -0.596402 2.841096 -0.498754 10 6 0 1.881629 2.599888 0.532354 11 6 0 2.313119 -0.038104 1.733351 12 1 0 0.088053 -1.606960 1.618975 13 1 0 -2.103812 -1.034739 0.607776 14 1 0 2.486218 0.493816 2.687476 15 1 0 1.853886 3.222960 1.452140 16 1 0 2.414393 -1.114918 1.954652 17 16 0 3.609706 0.473289 0.538194 18 8 0 3.225271 2.099658 0.487007 19 8 0 3.332243 -0.216601 -0.716771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429095 1.403259 0.000000 4 C 2.804806 2.429067 1.407886 0.000000 5 C 2.421590 2.795967 2.431957 1.404578 0.000000 6 C 1.399697 2.420021 2.805114 2.427729 1.395105 7 H 4.043824 2.668150 2.176529 3.419252 4.575835 8 H 1.088382 2.156780 3.414589 3.893183 3.407362 9 H 2.153649 1.089549 2.163678 3.417661 3.885458 10 C 3.790231 2.499687 1.500763 2.540319 3.820808 11 C 4.289917 3.786942 2.501078 1.485390 2.511452 12 H 3.407011 3.884329 3.418580 2.163463 1.088419 13 H 2.160436 3.406510 3.894204 3.414138 2.156246 14 H 4.817104 4.223548 2.923483 2.151335 3.171817 15 H 4.296094 3.046785 2.162165 3.058524 4.310463 16 H 4.824368 4.583739 3.428268 2.165037 2.643325 17 S 5.145716 4.325463 3.017806 2.697738 3.884171 18 O 4.875326 3.711999 2.488617 2.944534 4.325074 19 O 5.007745 4.371394 3.349998 3.043884 3.903450 6 7 8 9 10 6 C 0.000000 7 H 4.822918 0.000000 8 H 2.160650 4.732667 0.000000 9 H 3.405479 2.447121 2.478864 0.000000 10 C 4.305393 1.110652 4.655763 2.694810 0.000000 11 C 3.791039 3.936536 5.378242 4.662338 2.930457 12 H 2.154819 5.527211 4.304740 4.973777 4.700556 13 H 1.089095 5.889649 2.488107 4.303346 5.394436 14 H 4.393313 4.169031 5.887039 5.016406 3.073372 15 H 4.806424 1.812566 5.122116 3.155268 1.111303 16 H 4.030437 4.984128 5.892488 5.543838 4.013297 17 S 4.964984 3.434491 6.177214 4.936914 2.740202 18 O 5.120801 2.014600 5.819179 4.015799 1.434455 19 O 4.808876 3.809756 5.952536 4.983101 3.405467 11 12 13 14 15 11 C 0.000000 12 H 2.724942 0.000000 13 H 4.665778 2.480773 0.000000 14 H 1.106009 3.362462 5.265929 0.000000 15 H 3.305225 5.145301 5.874038 3.061719 0.000000 16 H 1.103974 2.401383 4.715366 1.769241 4.402712 17 S 1.836045 4.230551 5.909592 2.425296 3.388051 18 O 2.637313 4.986232 6.183701 2.822586 2.018412 19 O 2.659619 4.232443 5.654597 3.579015 4.326696 16 17 18 19 16 H 0.000000 17 S 2.440805 0.000000 18 O 3.625604 1.671971 0.000000 19 O 2.964106 1.458722 2.612581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.950174 0.449686 0.443872 2 6 0 1.859739 1.302799 0.269468 3 6 0 0.635846 0.804728 -0.202916 4 6 0 0.509644 -0.567296 -0.492341 5 6 0 1.609011 -1.421604 -0.306893 6 6 0 2.823442 -0.914141 0.155663 7 1 0 -0.466399 2.608996 0.313759 8 1 0 3.896336 0.843246 0.810565 9 1 0 1.960527 2.361459 0.506526 10 6 0 -0.504437 1.760060 -0.401370 11 6 0 -0.796233 -1.102724 -0.955359 12 1 0 1.511219 -2.484779 -0.518438 13 1 0 3.672377 -1.581263 0.298438 14 1 0 -1.001433 -0.815202 -2.003444 15 1 0 -0.513924 2.154527 -1.440264 16 1 0 -0.839624 -2.205310 -0.921025 17 16 0 -2.114376 -0.397430 0.110530 18 8 0 -1.818729 1.214566 -0.220452 19 8 0 -1.795294 -0.763547 1.486035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721041 0.7881569 0.6593736 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 344.5165899523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772090545008E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164445 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111324 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194253 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111152 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 0.853552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850091 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.010967 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.609073 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846205 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 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807118 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.860755 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810779 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.777251 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.585866 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 6.675155 Mulliken charges: 1 1 C -0.164445 2 C -0.125200 3 C -0.111324 4 C 0.100500 5 C -0.194253 6 C -0.111152 7 H 0.146448 8 H 0.149909 9 H 0.147115 10 C -0.010967 11 C -0.609073 12 H 0.153795 13 H 0.145570 14 H 0.192882 15 H 0.139245 16 H 0.189221 17 S 1.222749 18 O -0.585866 19 O -0.675155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014536 2 C 0.021915 3 C -0.111324 4 C 0.100500 5 C -0.040458 6 C 0.034418 10 C 0.274726 11 C -0.226970 17 S 1.222749 18 O -0.585866 19 O -0.675155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6184 Y= 0.1598 Z= -3.7742 Tot= 3.8279 N-N= 3.445165899523D+02 E-N=-6.173551878207D+02 KE=-3.445378841087D+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 -0.000033680 0.000034530 0.000064178 2 6 -0.000027996 -0.000038279 -0.000018019 3 6 0.000026608 -0.000000430 -0.000070723 4 6 -0.000020294 -0.000043343 -0.000045346 5 6 -0.000042744 0.000026727 0.000033274 6 6 -0.000058851 0.000033950 0.000099328 7 1 0.000058484 -0.000153937 0.000127491 8 1 0.000000612 0.000005128 0.000010834 9 1 -0.000001884 -0.000005739 -0.000002778 10 6 0.000134937 0.000024176 -0.000185033 11 6 -0.000014437 -0.000084131 -0.000065773 12 1 -0.000003290 0.000005231 0.000004468 13 1 0.000002671 0.000013996 0.000014328 14 1 -0.000004888 -0.000022240 -0.000015737 15 1 0.000021112 -0.000099068 -0.000211036 16 1 -0.000002023 0.000006689 -0.000018141 17 16 0.000074142 -0.000020060 0.000052046 18 8 -0.000217457 0.000118377 0.000249281 19 8 0.000108977 0.000198423 -0.000022644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249281 RMS 0.000082252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263207 RMS 0.000093704 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13575832D-05 EMin= 1.07664739D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689360 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R5 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R6 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66073 R7 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R8 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R9 2.80698 0.00007 0.00000 0.00039 0.00040 2.80738 R10 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R11 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R12 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R13 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R14 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R15 2.71073 -0.00023 0.00000 -0.00075 -0.00075 2.70998 R16 2.09005 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R17 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R18 3.46962 0.00010 0.00000 0.00051 0.00051 3.47013 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A2 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A3 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A4 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A5 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A6 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A7 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A8 2.07288 0.00007 0.00000 -0.00061 -0.00060 2.07228 A9 2.12358 -0.00007 0.00000 0.00072 0.00071 2.12428 A10 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A11 2.08767 -0.00007 0.00000 0.00100 0.00099 2.08867 A12 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A13 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A14 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A15 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A16 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A17 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A18 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A19 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A20 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A21 2.02351 0.00023 0.00000 0.00176 0.00175 2.02526 A22 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A23 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81409 A24 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81707 A25 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A26 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A27 1.88781 0.00022 0.00000 0.00291 0.00290 1.89072 A28 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A29 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A30 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A31 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70020 A32 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15750 0.00002 0.00000 0.00045 0.00044 2.15794 D1 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D2 3.12904 0.00002 0.00000 0.00173 0.00173 3.13077 D3 3.14148 -0.00006 0.00000 -0.00241 -0.00241 3.13907 D4 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D5 0.00107 -0.00002 0.00000 -0.00084 -0.00084 0.00023 D6 -3.13406 0.00000 0.00000 -0.00045 -0.00045 -3.13451 D7 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D8 -0.00019 0.00000 0.00000 0.00006 0.00006 -0.00013 D9 0.00789 0.00008 0.00000 0.00298 0.00299 0.01088 D10 -3.12151 0.00013 0.00000 0.00773 0.00773 -3.11379 D11 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12962 D12 0.02481 0.00005 0.00000 0.00409 0.00409 0.02890 D13 -0.00124 -0.00003 0.00000 -0.00135 -0.00135 -0.00260 D14 3.11119 0.00001 0.00000 0.00341 0.00342 3.11460 D15 3.12779 -0.00008 0.00000 -0.00625 -0.00625 3.12155 D16 -0.04296 -0.00004 0.00000 -0.00148 -0.00148 -0.04444 D17 -0.53586 -0.00006 0.00000 -0.00988 -0.00988 -0.54574 D18 1.60108 -0.00009 0.00000 -0.01045 -0.01045 1.59063 D19 -2.61411 -0.00022 0.00000 -0.01164 -0.01164 -2.62575 D20 2.61819 -0.00001 0.00000 -0.00503 -0.00503 2.61316 D21 -1.52806 -0.00003 0.00000 -0.00559 -0.00559 -1.53365 D22 0.53994 -0.00017 0.00000 -0.00679 -0.00679 0.53315 D23 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D24 3.12890 0.00002 0.00000 0.00179 0.00179 3.13069 D25 -3.11758 -0.00008 0.00000 -0.00620 -0.00620 -3.12378 D26 0.01678 -0.00002 0.00000 -0.00305 -0.00305 0.01373 D27 1.29276 0.00007 0.00000 0.00602 0.00602 1.29877 D28 -2.90604 0.00002 0.00000 0.00448 0.00448 -2.90156 D29 -0.78662 0.00020 0.00000 0.00686 0.00686 -0.77975 D30 -1.87828 0.00011 0.00000 0.01084 0.01084 -1.86745 D31 0.20611 0.00006 0.00000 0.00930 0.00930 0.21541 D32 2.32553 0.00024 0.00000 0.01168 0.01168 2.33721 D33 0.00557 0.00007 0.00000 0.00246 0.00246 0.00804 D34 3.14070 0.00005 0.00000 0.00208 0.00208 -3.14040 D35 -3.12879 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D36 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D37 -0.05592 0.00021 0.00000 0.00859 0.00859 -0.04732 D38 -2.21004 0.00004 0.00000 0.00684 0.00684 -2.20321 D39 2.07507 0.00010 0.00000 0.00754 0.00754 2.08261 D40 1.03467 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D41 -1.00430 -0.00001 0.00000 -0.00426 -0.00426 -1.00856 D42 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D43 -3.11552 0.00006 0.00000 -0.00365 -0.00365 -3.11917 D44 -3.09791 -0.00003 0.00000 -0.00284 -0.00284 -3.10075 D45 1.14631 0.00010 0.00000 -0.00231 -0.00231 1.14400 D46 -0.65280 -0.00001 0.00000 -0.00280 -0.00280 -0.65560 D47 1.30431 0.00019 0.00000 -0.00090 -0.00090 1.30341 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036050 0.001800 NO RMS Displacement 0.006892 0.001200 NO Predicted change in Energy=-1.071152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488454 0.945583 0.002904 2 6 0 -0.444551 1.871111 -0.026104 3 6 0 0.796814 1.561459 0.550473 4 6 0 0.989290 0.301896 1.149571 5 6 0 -0.062895 -0.628503 1.166318 6 6 0 -1.296320 -0.305634 0.600005 7 1 0 1.814748 3.253641 -0.365035 8 1 0 -2.449097 1.193957 -0.444352 9 1 0 -0.596513 2.839780 -0.501175 10 6 0 1.881050 2.598936 0.529282 11 6 0 2.312836 -0.041769 1.730195 12 1 0 0.085771 -1.606809 1.619595 13 1 0 -2.108839 -1.030629 0.616920 14 1 0 2.481301 0.485595 2.687626 15 1 0 1.846139 3.224993 1.446338 16 1 0 2.414627 -1.119409 1.947115 17 16 0 3.615835 0.478097 0.545299 18 8 0 3.226231 2.103089 0.495475 19 8 0 3.351320 -0.207534 -0.714722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395413 0.000000 3 C 2.429317 1.403322 0.000000 4 C 2.805066 2.429105 1.408000 0.000000 5 C 2.421466 2.795640 2.431932 1.404640 0.000000 6 C 1.399639 2.419864 2.805298 2.427988 1.395096 7 H 4.046437 2.670336 2.176655 3.418803 4.576202 8 H 1.088376 2.156774 3.414772 3.893439 3.407283 9 H 2.153517 1.089543 2.163661 3.417688 3.885134 10 C 3.790014 2.499320 1.500792 2.540943 3.821139 11 C 4.290478 3.787728 2.502081 1.485599 2.511237 12 H 3.406843 3.884005 3.418556 2.163428 1.088414 13 H 2.160395 3.406381 3.894374 3.414343 2.156254 14 H 4.814382 4.224286 2.926158 2.150687 3.166784 15 H 4.289374 3.041109 2.161251 3.060516 4.309554 16 H 4.824748 4.583852 3.428553 2.165126 2.643624 17 S 5.154271 4.330558 3.020030 2.700914 3.891437 18 O 4.879620 3.714902 2.489670 2.945512 4.327813 19 O 5.026736 4.382191 3.354930 3.051933 3.920764 6 7 8 9 10 6 C 0.000000 7 H 4.824778 0.000000 8 H 2.160636 4.735922 0.000000 9 H 3.405283 2.450305 2.478715 0.000000 10 C 4.305486 1.110331 4.655330 2.694098 0.000000 11 C 3.791169 3.936726 5.378817 4.663331 2.932910 12 H 2.154715 5.527394 4.304617 4.973463 4.701075 13 H 1.089078 5.891836 2.488143 4.303177 5.394501 14 H 4.388009 4.174339 5.883866 5.018324 3.079767 15 H 4.801735 1.811872 5.113597 3.147658 1.110927 16 H 4.030889 4.982916 5.892927 5.544030 4.015102 17 S 4.974586 3.431657 6.186701 4.941309 2.740018 18 O 5.125069 2.014083 5.824014 4.018631 1.434057 19 O 4.831013 3.803034 5.973450 4.991704 3.403750 11 12 13 14 15 11 C 0.000000 12 H 2.724225 0.000000 13 H 4.665665 2.480656 0.000000 14 H 1.105969 3.355206 5.258911 0.000000 15 H 3.312117 5.145408 5.868569 3.073845 0.000000 16 H 1.103958 2.401749 4.715829 1.768852 4.409964 17 S 1.836313 4.238195 5.920581 2.424209 3.389562 18 O 2.638037 4.988935 6.188530 2.824311 2.016795 19 O 2.661493 4.250978 5.680149 3.579571 4.326429 16 17 18 19 16 H 0.000000 17 S 2.441314 0.000000 18 O 3.626355 1.671787 0.000000 19 O 2.965516 1.458668 2.611360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.954780 0.451360 0.440664 2 6 0 1.861992 1.302264 0.270509 3 6 0 0.637268 0.802206 -0.197793 4 6 0 0.511667 -0.570656 -0.484038 5 6 0 1.613036 -1.422996 -0.300962 6 6 0 2.829072 -0.912916 0.154412 7 1 0 -0.468185 2.605709 0.315215 8 1 0 3.902071 0.847075 0.802065 9 1 0 1.962571 2.361616 0.504520 10 6 0 -0.501937 1.757883 -0.400946 11 6 0 -0.793273 -1.108978 -0.947015 12 1 0 1.516354 -2.486450 -0.511591 13 1 0 3.679913 -1.578373 0.293433 14 1 0 -0.993841 -0.829079 -1.998013 15 1 0 -0.504677 2.153659 -1.438979 16 1 0 -0.836846 -2.211293 -0.905457 17 16 0 -2.118325 -0.395842 0.105467 18 8 0 -1.817889 1.214007 -0.230678 19 8 0 -1.812084 -0.753805 1.485971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767405 0.7856596 0.6574028 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 344.4169754738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 0.000730 0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772252774607E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9978 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 -0.000006199 0.000004394 -0.000017674 2 6 -0.000023490 0.000087510 0.000164352 3 6 0.000050613 -0.000150637 0.000101762 4 6 0.000059792 0.000052821 -0.000009011 5 6 -0.000027500 0.000083061 0.000169697 6 6 0.000002467 -0.000041385 -0.000032998 7 1 -0.000031765 -0.000086692 -0.000048180 8 1 0.000002534 0.000002653 -0.000004063 9 1 0.000027997 -0.000022184 -0.000076640 10 6 0.000099722 -0.000059478 -0.000288211 11 6 -0.000012104 0.000057249 -0.000310522 12 1 0.000019985 -0.000027962 -0.000050292 13 1 -0.000001943 0.000008252 0.000021130 14 1 -0.000006905 0.000012667 0.000061842 15 1 -0.000040236 0.000079770 0.000000443 16 1 0.000010510 -0.000004137 -0.000103638 17 16 -0.000024516 -0.000134075 0.000082791 18 8 -0.000088772 0.000007649 0.000296243 19 8 -0.000010191 0.000130523 0.000042969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310522 RMS 0.000093523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178264 RMS 0.000057090 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1260D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21105 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37597 0.39523 0.40649 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44419276D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08312 -1.08312 Iteration 1 RMS(Cart)= 0.01384005 RMS(Int)= 0.00010894 Iteration 2 RMS(Cart)= 0.00012939 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R4 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R5 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R8 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R9 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R10 2.63635 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R11 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R12 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R13 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R14 2.09935 0.00005 -0.00077 0.00040 -0.00037 2.09898 R15 2.70998 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R16 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R17 2.08618 -0.00002 -0.00003 -0.00009 -0.00013 2.08605 R18 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46897 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A2 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A3 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A4 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A5 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A6 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A7 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A8 2.07228 -0.00005 -0.00065 -0.00175 -0.00235 2.06993 A9 2.12428 0.00003 0.00076 0.00185 0.00253 2.12681 A10 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A11 2.08867 -0.00002 0.00108 0.00168 0.00268 2.09135 A12 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A13 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A14 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A15 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A16 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A17 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A18 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A19 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95583 A20 1.93394 -0.00006 -0.00098 -0.00102 -0.00198 1.93196 A21 2.02526 0.00004 0.00190 0.00148 0.00328 2.02854 A22 1.90786 0.00002 -0.00021 -0.00002 -0.00024 1.90763 A23 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A24 1.81707 -0.00004 -0.00143 -0.00016 -0.00156 1.81551 A25 1.94308 -0.00004 -0.00122 -0.00053 -0.00174 1.94134 A26 1.96574 -0.00005 -0.00013 -0.00122 -0.00133 1.96441 A27 1.89072 0.00015 0.00315 0.00352 0.00661 1.89733 A28 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A29 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A30 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A31 1.70020 -0.00002 0.00061 0.00036 0.00090 1.70110 A32 1.87092 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15863 D1 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D2 3.13077 -0.00004 0.00187 -0.00343 -0.00156 3.12921 D3 3.13907 0.00001 -0.00261 0.00157 -0.00104 3.13803 D4 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D5 0.00023 -0.00001 -0.00090 -0.00055 -0.00145 -0.00122 D6 -3.13451 0.00000 -0.00049 -0.00051 -0.00099 -3.13551 D7 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 0.01088 0.00001 0.00323 0.00000 0.00324 0.01412 D10 -3.11379 0.00000 0.00837 -0.00041 0.00795 -3.10584 D11 -3.12962 0.00005 -0.00071 0.00449 0.00379 -3.12584 D12 0.02890 0.00004 0.00443 0.00408 0.00849 0.03739 D13 -0.00260 -0.00002 -0.00146 -0.00154 -0.00300 -0.00560 D14 3.11460 -0.00004 0.00370 -0.00150 0.00221 3.11682 D15 3.12155 -0.00001 -0.00677 -0.00115 -0.00792 3.11363 D16 -0.04444 -0.00003 -0.00160 -0.00111 -0.00270 -0.04714 D17 -0.54574 -0.00003 -0.01071 -0.01173 -0.02245 -0.56819 D18 1.59063 -0.00007 -0.01131 -0.01307 -0.02437 1.56626 D19 -2.62575 -0.00013 -0.01261 -0.01302 -0.02564 -2.65140 D20 2.61316 -0.00005 -0.00545 -0.01213 -0.01760 2.59556 D21 -1.53365 -0.00008 -0.00606 -0.01347 -0.01952 -1.55317 D22 0.53315 -0.00014 -0.00735 -0.01342 -0.02079 0.51236 D23 -0.00682 0.00001 -0.00147 0.00205 0.00057 -0.00625 D24 3.13069 -0.00003 0.00194 -0.00216 -0.00022 3.13047 D25 -3.12378 0.00004 -0.00672 0.00195 -0.00475 -3.12853 D26 0.01373 0.00000 -0.00330 -0.00225 -0.00554 0.00819 D27 1.29877 0.00008 0.00652 0.01011 0.01662 1.31540 D28 -2.90156 0.00007 0.00486 0.00918 0.01405 -2.88751 D29 -0.77975 0.00010 0.00743 0.00901 0.01647 -0.76329 D30 -1.86745 0.00005 0.01174 0.01017 0.02191 -1.84554 D31 0.21541 0.00005 0.01008 0.00925 0.01933 0.23474 D32 2.33721 0.00008 0.01265 0.00908 0.02175 2.35896 D33 0.00804 0.00000 0.00267 -0.00100 0.00167 0.00971 D34 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D35 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12701 D36 0.00527 0.00003 -0.00116 0.00316 0.00200 0.00728 D37 -0.04732 0.00015 0.00931 0.01793 0.02725 -0.02008 D38 -2.20321 0.00012 0.00740 0.01759 0.02500 -2.17821 D39 2.08261 0.00008 0.00816 0.01742 0.02557 2.10818 D40 1.02987 -0.00007 -0.00519 -0.00489 -0.01010 1.01977 D41 -1.00856 0.00004 -0.00462 -0.00302 -0.00764 -1.01620 D42 -1.08073 -0.00007 -0.00453 -0.00593 -0.01046 -1.09120 D43 -3.11917 0.00005 -0.00396 -0.00406 -0.00800 -3.12717 D44 -3.10075 -0.00006 -0.00308 -0.00503 -0.00812 -3.10888 D45 1.14400 0.00006 -0.00250 -0.00316 -0.00566 1.13834 D46 -0.65560 0.00000 -0.00303 -0.00872 -0.01172 -0.66731 D47 1.30341 0.00001 -0.00098 -0.00859 -0.00957 1.29384 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058130 0.001800 NO RMS Displacement 0.013835 0.001200 NO Predicted change in Energy=-1.619438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491979 0.948117 0.008620 2 6 0 -0.444809 1.869623 -0.027741 3 6 0 0.798007 1.558050 0.544768 4 6 0 0.989844 0.298529 1.144056 5 6 0 -0.065742 -0.627919 1.167933 6 6 0 -1.301369 -0.302039 0.608255 7 1 0 1.822887 3.239867 -0.380886 8 1 0 -2.453793 1.198820 -0.434790 9 1 0 -0.595187 2.836960 -0.506077 10 6 0 1.879963 2.597849 0.522795 11 6 0 2.312282 -0.050012 1.723961 12 1 0 0.082338 -1.606350 1.621175 13 1 0 -2.116459 -1.023909 0.631978 14 1 0 2.474169 0.464132 2.689862 15 1 0 1.829370 3.236165 1.430382 16 1 0 2.414204 -1.130323 1.926731 17 16 0 3.625857 0.487002 0.559513 18 8 0 3.227625 2.109666 0.516255 19 8 0 3.382081 -0.186377 -0.711061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395371 0.000000 3 C 2.429713 1.403366 0.000000 4 C 2.805463 2.428924 1.407956 0.000000 5 C 2.421167 2.794824 2.431637 1.404685 0.000000 6 C 1.399565 2.419566 2.805590 2.428461 1.395067 7 H 4.048725 2.672963 2.176172 3.416266 4.574444 8 H 1.088370 2.156776 3.415081 3.893830 3.407122 9 H 2.153341 1.089569 2.163533 3.417439 3.884329 10 C 3.788929 2.497593 1.500765 2.542665 3.821983 11 C 4.290811 3.788800 2.503874 1.485467 2.509610 12 H 3.406480 3.883193 3.418224 2.163279 1.088431 13 H 2.160425 3.406195 3.894640 3.414701 2.156268 14 H 4.811822 4.228617 2.933871 2.149456 3.155946 15 H 4.276439 3.027450 2.159651 3.068630 4.311783 16 H 4.822585 4.581876 3.427720 2.164024 2.641651 17 S 5.168013 4.338990 3.023921 2.706617 3.903989 18 O 4.886875 3.720258 2.491613 2.946525 4.331896 19 O 5.055836 4.397630 3.361186 3.065842 3.951337 6 7 8 9 10 6 C 0.000000 7 H 4.825399 0.000000 8 H 2.160694 4.739069 0.000000 9 H 3.404958 2.454606 2.478508 0.000000 10 C 4.305523 1.109993 4.653568 2.691118 0.000000 11 C 3.790355 3.936139 5.379150 4.664874 2.939535 12 H 2.154502 5.524815 4.304408 4.972649 4.702465 13 H 1.089050 5.892718 2.488435 4.302992 5.394482 14 H 4.378903 4.190270 5.881158 5.026458 3.098710 15 H 4.795446 1.811283 5.096580 3.128532 1.110730 16 H 4.028637 4.977280 5.890593 5.542050 4.019417 17 S 4.990242 3.422473 6.201408 4.947221 2.739557 18 O 5.131916 2.013828 5.832035 4.023432 1.433373 19 O 4.867101 3.778789 6.004375 5.000124 3.395684 11 12 13 14 15 11 C 0.000000 12 H 2.721287 0.000000 13 H 4.664188 2.480414 0.000000 14 H 1.106127 3.339138 5.246238 0.000000 15 H 3.334418 5.151550 5.861334 3.112269 0.000000 16 H 1.103891 2.399493 4.713238 1.768686 4.433351 17 S 1.835701 4.250385 5.938206 2.421836 3.397598 18 O 2.638297 4.992239 6.196120 2.828435 2.014880 19 O 2.663155 4.282984 5.721814 3.579628 4.325561 16 17 18 19 16 H 0.000000 17 S 2.439903 0.000000 18 O 3.626103 1.671377 0.000000 19 O 2.964079 1.458501 2.608059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961794 0.455194 0.435089 2 6 0 1.865254 1.302074 0.269399 3 6 0 0.639360 0.797777 -0.191365 4 6 0 0.515314 -0.576561 -0.470915 5 6 0 1.620582 -1.424816 -0.292070 6 6 0 2.838453 -0.910080 0.152956 7 1 0 -0.473554 2.594954 0.325646 8 1 0 3.909982 0.854838 0.789734 9 1 0 1.963634 2.362058 0.501598 10 6 0 -0.498535 1.754109 -0.398535 11 6 0 -0.788057 -1.122686 -0.928718 12 1 0 1.525212 -2.489460 -0.497302 13 1 0 3.692244 -1.572634 0.287463 14 1 0 -0.982095 -0.862667 -1.986194 15 1 0 -0.487079 2.159684 -1.432507 16 1 0 -0.830683 -2.224041 -0.867273 17 16 0 -2.124733 -0.394143 0.097110 18 8 0 -1.816991 1.210881 -0.253165 19 8 0 -1.838875 -0.731695 1.486919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852663 0.7816779 0.6542817 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 344.2775843576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003194 0.001193 0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772484864459E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9978 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 0.000018985 -0.000000080 -0.000065667 2 6 -0.000060785 0.000117531 0.000029510 3 6 0.000109298 -0.000338891 0.000338596 4 6 0.000015095 0.000244369 -0.000055220 5 6 -0.000043468 -0.000062672 0.000017167 6 6 0.000034457 -0.000078640 -0.000082323 7 1 -0.000128260 0.000020599 -0.000265629 8 1 -0.000000583 0.000004770 0.000004479 9 1 -0.000008441 0.000018446 -0.000010584 10 6 0.000064063 -0.000062051 -0.000391313 11 6 0.000189920 0.000197785 -0.000252534 12 1 -0.000009613 -0.000020239 0.000010117 13 1 -0.000006353 0.000005855 0.000021838 14 1 -0.000031188 0.000032285 0.000137242 15 1 0.000010963 0.000234377 0.000174228 16 1 0.000041438 -0.000141090 -0.000086990 17 16 -0.000103010 -0.000117140 0.000013338 18 8 0.000060481 0.000057973 0.000518187 19 8 -0.000152998 -0.000113188 -0.000054443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518187 RMS 0.000145796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307630 RMS 0.000085292 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6964D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07858 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25805 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35604 0.38695 0.39699 0.40808 Eigenvalues --- 0.41478 0.44525 0.45347 0.45805 0.46262 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47065573D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78767 -0.76228 -0.02539 Iteration 1 RMS(Cart)= 0.01694917 RMS(Int)= 0.00019102 Iteration 2 RMS(Cart)= 0.00022095 RMS(Int)= 0.00006095 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R4 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R5 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R8 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R9 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80731 R10 2.63629 0.00000 -0.00004 -0.00005 -0.00008 2.63622 R11 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R12 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R13 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R14 2.09898 0.00028 -0.00031 0.00058 0.00026 2.09924 R15 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70722 R16 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R17 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R18 3.46897 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R19 3.15844 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A2 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A3 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A4 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A5 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A6 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A7 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A8 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06631 A9 2.12681 0.00016 0.00201 0.00213 0.00393 2.13074 A10 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A11 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A12 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10049 A13 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A14 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A15 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A16 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A17 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A18 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A19 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95474 A20 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A21 2.02854 -0.00015 0.00263 0.00084 0.00318 2.03172 A22 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A23 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A24 1.81551 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A25 1.94134 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A26 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A27 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90392 A28 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A29 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A30 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A31 1.70110 0.00012 0.00072 -0.00005 0.00051 1.70161 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87519 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 A34 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15827 D1 -0.01075 0.00002 -0.00085 -0.00084 -0.00169 -0.01244 D2 3.12921 -0.00002 -0.00119 0.00077 -0.00043 3.12878 D3 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D4 -0.00519 -0.00002 -0.00122 -0.00002 -0.00124 -0.00643 D5 -0.00122 0.00001 -0.00116 -0.00010 -0.00126 -0.00248 D6 -3.13551 -0.00001 -0.00079 -0.00122 -0.00201 -3.13751 D7 3.13319 0.00001 -0.00113 0.00068 -0.00045 3.13273 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 0.01412 -0.00003 0.00263 0.00097 0.00361 0.01773 D10 -3.10584 -0.00010 0.00646 -0.00015 0.00629 -3.09955 D11 -3.12584 0.00001 0.00297 -0.00063 0.00234 -3.12350 D12 0.03739 -0.00005 0.00679 -0.00175 0.00502 0.04241 D13 -0.00560 0.00001 -0.00240 -0.00018 -0.00258 -0.00818 D14 3.11682 -0.00004 0.00183 -0.00061 0.00123 3.11804 D15 3.11363 0.00008 -0.00639 0.00092 -0.00546 3.10817 D16 -0.04714 0.00002 -0.00217 0.00049 -0.00166 -0.04880 D17 -0.56819 -0.00001 -0.01793 -0.01190 -0.02987 -0.59806 D18 1.56626 0.00000 -0.01946 -0.01233 -0.03176 1.53450 D19 -2.65140 -0.00002 -0.02049 -0.01346 -0.03398 -2.68538 D20 2.59556 -0.00007 -0.01399 -0.01301 -0.02706 2.56851 D21 -1.55317 -0.00006 -0.01552 -0.01344 -0.02895 -1.58212 D22 0.51236 -0.00009 -0.01655 -0.01458 -0.03117 0.48119 D23 -0.00625 0.00001 0.00041 -0.00074 -0.00033 -0.00658 D24 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D25 -3.12853 0.00007 -0.00390 -0.00034 -0.00422 -3.13275 D26 0.00819 0.00004 -0.00444 0.00158 -0.00284 0.00535 D27 1.31540 0.00005 0.01325 0.00760 0.02084 1.33624 D28 -2.88751 0.00009 0.01118 0.00720 0.01840 -2.86911 D29 -0.76329 -0.00003 0.01314 0.00643 0.01962 -0.74367 D30 -1.84554 0.00000 0.01753 0.00718 0.02470 -1.82084 D31 0.23474 0.00004 0.01546 0.00679 0.02226 0.25700 D32 2.35896 -0.00008 0.01743 0.00601 0.02348 2.38244 D33 0.00971 -0.00003 0.00138 0.00089 0.00227 0.01198 D34 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D35 -3.12701 0.00000 0.00192 -0.00104 0.00089 -3.12612 D36 0.00728 0.00002 0.00155 0.00008 0.00164 0.00891 D37 -0.02008 0.00009 0.02168 0.02061 0.04230 0.02222 D38 -2.17821 0.00019 0.01986 0.02033 0.04020 -2.13801 D39 2.10818 0.00011 0.02034 0.02017 0.04047 2.14865 D40 1.01977 0.00004 -0.00808 -0.00138 -0.00952 1.01025 D41 -1.01620 0.00003 -0.00613 -0.00056 -0.00670 -1.02290 D42 -1.09120 0.00001 -0.00835 -0.00206 -0.01042 -1.10162 D43 -3.12717 0.00000 -0.00639 -0.00123 -0.00760 -3.13477 D44 -3.10888 -0.00003 -0.00647 -0.00193 -0.00843 -3.11731 D45 1.13834 -0.00004 -0.00452 -0.00110 -0.00561 1.13273 D46 -0.66731 -0.00007 -0.00930 -0.01266 -0.02190 -0.68921 D47 1.29384 -0.00022 -0.00756 -0.01301 -0.02058 1.27326 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056175 0.001800 NO RMS Displacement 0.016936 0.001200 NO Predicted change in Energy=-1.451313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495345 0.950881 0.014993 2 6 0 -0.444762 1.868090 -0.028689 3 6 0 0.799622 1.554439 0.539911 4 6 0 0.990616 0.294835 1.139050 5 6 0 -0.068481 -0.627859 1.169155 6 6 0 -1.306329 -0.298543 0.616538 7 1 0 1.834561 3.219414 -0.403759 8 1 0 -2.458609 1.204655 -0.423466 9 1 0 -0.594013 2.834733 -0.508919 10 6 0 1.879216 2.597105 0.514318 11 6 0 2.312062 -0.060141 1.717561 12 1 0 0.078364 -1.606182 1.623160 13 1 0 -2.124359 -1.016734 0.647897 14 1 0 2.466589 0.436862 2.694012 15 1 0 1.809204 3.254411 1.407110 16 1 0 2.414512 -1.144017 1.901626 17 16 0 3.635756 0.497267 0.576350 18 8 0 3.228880 2.117751 0.545535 19 8 0 3.411808 -0.159116 -0.706653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395315 0.000000 3 C 2.430369 1.403629 0.000000 4 C 2.806047 2.428797 1.407853 0.000000 5 C 2.420836 2.793954 2.431455 1.404975 0.000000 6 C 1.399515 2.419280 2.806144 2.429212 1.395027 7 H 4.050910 2.676204 2.175719 3.412575 4.571339 8 H 1.088359 2.156751 3.415628 3.894404 3.406943 9 H 2.153087 1.089631 2.163657 3.417299 3.883511 10 C 3.787749 2.495434 1.501110 2.545653 3.823967 11 C 4.291532 3.790454 2.506233 1.485565 2.507995 12 H 3.406073 3.882375 3.418065 2.163430 1.088486 13 H 2.160495 3.406028 3.895159 3.415335 2.156286 14 H 4.810226 4.235266 2.944132 2.148622 3.144106 15 H 4.261957 3.010609 2.158980 3.082375 4.319067 16 H 4.820266 4.579777 3.426924 2.163169 2.639734 17 S 5.181610 4.346936 3.026978 2.711895 3.916465 18 O 4.895034 3.726621 2.493721 2.947051 4.335881 19 O 5.082619 4.409346 3.363586 3.078127 3.981305 6 7 8 9 10 6 C 0.000000 7 H 4.825165 0.000000 8 H 2.160778 4.742463 0.000000 9 H 3.404624 2.461100 2.478139 0.000000 10 C 4.306149 1.110012 4.651353 2.687070 0.000000 11 C 3.789702 3.934906 5.379871 4.667203 2.948916 12 H 2.154201 5.520780 4.304151 4.971879 4.705340 13 H 1.089016 5.892706 2.488798 4.302788 5.395025 14 H 4.369397 4.211679 5.879264 5.037443 3.124536 15 H 4.791141 1.811385 5.076094 3.102055 1.110870 16 H 4.026281 4.968971 5.888092 5.540073 4.025812 17 S 5.005909 3.408079 6.216214 4.953029 2.738357 18 O 5.139225 2.014682 5.841253 4.029944 1.432601 19 O 4.902151 3.740844 6.033396 5.004881 3.381769 11 12 13 14 15 11 C 0.000000 12 H 2.718191 0.000000 13 H 4.662734 2.480036 0.000000 14 H 1.106502 3.320297 5.232240 0.000000 15 H 3.366824 5.164093 5.855938 3.166521 0.000000 16 H 1.104158 2.397651 4.710562 1.769114 4.467339 17 S 1.834457 4.263255 5.956194 2.419730 3.410029 18 O 2.637690 4.995468 6.204244 2.832389 2.012409 19 O 2.663842 4.316697 5.763633 3.579547 4.323020 16 17 18 19 16 H 0.000000 17 S 2.437541 0.000000 18 O 3.625094 1.671067 0.000000 19 O 2.961039 1.458454 2.604911 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.968737 0.460577 0.427619 2 6 0 1.867727 1.302504 0.266866 3 6 0 0.640506 0.792895 -0.185242 4 6 0 0.518804 -0.583124 -0.456923 5 6 0 1.628694 -1.426594 -0.281828 6 6 0 2.848416 -0.906062 0.151096 7 1 0 -0.483164 2.578932 0.345031 8 1 0 3.918081 0.865282 0.773288 9 1 0 1.963899 2.363607 0.495133 10 6 0 -0.496719 1.750336 -0.393462 11 6 0 -0.783042 -1.139340 -0.907173 12 1 0 1.535719 -2.492493 -0.481869 13 1 0 3.705954 -1.564862 0.279814 14 1 0 -0.970482 -0.904173 -1.972024 15 1 0 -0.468731 2.173276 -1.420287 16 1 0 -0.824344 -2.239323 -0.820598 17 16 0 -2.130787 -0.393407 0.089021 18 8 0 -1.816949 1.205402 -0.282168 19 8 0 -1.863436 -0.704514 1.488601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945104 0.7778644 0.6512601 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 344.1466494927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 0.001095 0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772715637871E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9978 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 0.000085165 0.000040413 -0.000101156 2 6 -0.000102446 0.000142695 0.000083152 3 6 0.000192338 -0.000410850 0.000452167 4 6 -0.000020905 0.000325365 -0.000177924 5 6 -0.000049388 -0.000031582 0.000018722 6 6 0.000111626 -0.000102566 -0.000061166 7 1 -0.000193807 0.000017177 -0.000333041 8 1 0.000004911 -0.000009038 -0.000019451 9 1 -0.000007114 0.000016758 0.000017490 10 6 -0.000101538 -0.000078316 -0.000459961 11 6 0.000200421 0.000213215 -0.000076389 12 1 0.000002344 -0.000004709 0.000002324 13 1 0.000005652 -0.000013246 -0.000024085 14 1 -0.000069308 0.000004599 0.000093734 15 1 0.000041721 0.000283905 0.000194503 16 1 0.000017247 -0.000145224 -0.000040529 17 16 -0.000046408 -0.000051601 -0.000111782 18 8 0.000168063 0.000135509 0.000737421 19 8 -0.000238572 -0.000332506 -0.000194028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737421 RMS 0.000190817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370843 RMS 0.000127181 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6868D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02830 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12365 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32946 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35599 0.39243 0.40259 0.41469 Eigenvalues --- 0.41974 0.44733 0.45346 0.45805 0.46626 Eigenvalues --- 0.93412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15527881D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92605 -0.25133 -0.95217 0.27745 Iteration 1 RMS(Cart)= 0.03153302 RMS(Int)= 0.00071930 Iteration 2 RMS(Cart)= 0.00082065 RMS(Int)= 0.00025877 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63676 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05670 0.00000 -0.00002 -0.00002 -0.00004 2.05666 R4 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R5 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R8 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R9 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R10 2.63622 -0.00008 -0.00010 -0.00027 -0.00031 2.63591 R11 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R12 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R13 2.09762 0.00029 -0.00023 0.00038 0.00016 2.09777 R14 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R15 2.70722 0.00020 -0.00201 -0.00049 -0.00264 2.70459 R16 2.09099 0.00008 0.00088 0.00023 0.00111 2.09209 R17 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R18 3.46662 -0.00025 -0.00310 -0.00111 -0.00403 3.46259 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A2 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A3 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A4 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A5 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08662 A6 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A7 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A8 2.06631 -0.00026 -0.00477 -0.00265 -0.00677 2.05954 A9 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A10 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A11 2.09461 0.00007 0.00456 0.00176 0.00574 2.10036 A12 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09558 A13 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A14 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A15 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A16 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09473 A17 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A18 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 A19 1.95474 -0.00017 -0.00133 -0.00147 -0.00256 1.95219 A20 1.93047 0.00016 -0.00247 0.00021 -0.00195 1.92851 A21 2.03172 -0.00023 0.00467 0.00122 0.00465 2.03637 A22 1.90758 0.00002 -0.00015 0.00022 -0.00001 1.90758 A23 1.81678 0.00021 0.00228 0.00208 0.00483 1.82162 A24 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80807 A25 1.93965 0.00002 -0.00243 -0.00087 -0.00329 1.93637 A26 1.96277 0.00004 -0.00239 -0.00068 -0.00292 1.95985 A27 1.90392 -0.00021 0.00975 0.00154 0.01099 1.91490 A28 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A29 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A30 1.91243 -0.00004 -0.00248 -0.00041 -0.00271 1.90972 A31 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A32 1.87519 -0.00033 0.00286 0.00010 0.00300 1.87819 A33 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 A34 2.15827 -0.00015 0.00001 -0.00137 -0.00269 2.15559 D1 -0.01244 0.00007 -0.00173 0.00026 -0.00149 -0.01393 D2 3.12878 -0.00003 -0.00193 0.00100 -0.00095 3.12783 D3 3.13553 0.00007 -0.00235 0.00007 -0.00229 3.13324 D4 -0.00643 -0.00002 -0.00255 0.00081 -0.00175 -0.00818 D5 -0.00248 0.00002 -0.00192 -0.00007 -0.00199 -0.00447 D6 -3.13751 0.00000 -0.00240 -0.00012 -0.00251 -3.14003 D7 3.13273 0.00001 -0.00129 0.00012 -0.00119 3.13154 D8 -0.00230 0.00000 -0.00178 0.00007 -0.00171 -0.00401 D9 0.01773 -0.00009 0.00470 -0.00025 0.00448 0.02221 D10 -3.09955 -0.00018 0.00904 -0.00148 0.00749 -3.09206 D11 -3.12350 0.00000 0.00490 -0.00099 0.00394 -3.11955 D12 0.04241 -0.00009 0.00925 -0.00222 0.00696 0.04937 D13 -0.00818 0.00004 -0.00404 0.00005 -0.00399 -0.01217 D14 3.11804 -0.00002 0.00168 0.00076 0.00245 3.12049 D15 3.10817 0.00012 -0.00867 0.00125 -0.00735 3.10082 D16 -0.04880 0.00006 -0.00295 0.00196 -0.00092 -0.04971 D17 -0.59806 0.00002 -0.04006 -0.01838 -0.05861 -0.65667 D18 1.53450 0.00004 -0.04296 -0.01897 -0.06178 1.47272 D19 -2.68538 0.00004 -0.04554 -0.02091 -0.06655 -2.75193 D20 2.56851 -0.00007 -0.03553 -0.01960 -0.05538 2.51313 D21 -1.58212 -0.00005 -0.03843 -0.02019 -0.05855 -1.64067 D22 0.48119 -0.00004 -0.04101 -0.02213 -0.06331 0.41787 D23 -0.00658 0.00005 0.00045 0.00014 0.00057 -0.00602 D24 3.13152 -0.00002 0.00032 0.00096 0.00126 3.13278 D25 -3.13275 0.00011 -0.00540 -0.00060 -0.00595 -3.13870 D26 0.00535 0.00003 -0.00552 0.00022 -0.00525 0.00010 D27 1.33624 0.00002 0.02885 0.00918 0.03803 1.37426 D28 -2.86911 0.00005 0.02528 0.00805 0.03341 -2.83569 D29 -0.74367 -0.00013 0.02738 0.00817 0.03573 -0.70794 D30 -1.82084 -0.00004 0.03465 0.00991 0.04453 -1.77631 D31 0.25700 -0.00001 0.03108 0.00878 0.03991 0.29692 D32 2.38244 -0.00019 0.03318 0.00890 0.04223 2.42468 D33 0.01198 -0.00008 0.00255 -0.00013 0.00245 0.01442 D34 -3.13617 -0.00006 0.00304 -0.00008 0.00297 -3.13320 D35 -3.12612 0.00000 0.00268 -0.00095 0.00175 -3.12437 D36 0.00891 0.00001 0.00316 -0.00090 0.00227 0.01118 D37 0.02222 0.00006 0.05517 0.03095 0.08609 0.10832 D38 -2.13801 0.00026 0.05220 0.03047 0.08267 -2.05533 D39 2.14865 0.00014 0.05264 0.03029 0.08275 2.23140 D40 1.01025 0.00012 -0.01431 -0.00120 -0.01573 0.99451 D41 -1.02290 0.00000 -0.01018 -0.00058 -0.01082 -1.03372 D42 -1.10162 0.00008 -0.01555 -0.00133 -0.01694 -1.11856 D43 -3.13477 -0.00003 -0.01142 -0.00071 -0.01203 3.13639 D44 -3.11731 0.00000 -0.01250 -0.00129 -0.01392 -3.13123 D45 1.13273 -0.00011 -0.00837 -0.00067 -0.00901 1.12372 D46 -0.68921 -0.00012 -0.02741 -0.01927 -0.04643 -0.73564 D47 1.27326 -0.00037 -0.02527 -0.01964 -0.04492 1.22834 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108312 0.001800 NO RMS Displacement 0.031461 0.001200 NO Predicted change in Energy=-2.515130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500972 0.956220 0.027127 2 6 0 -0.445001 1.866299 -0.027924 3 6 0 0.802373 1.548241 0.532727 4 6 0 0.991919 0.288440 1.130844 5 6 0 -0.073160 -0.627572 1.171865 6 6 0 -1.314456 -0.292422 0.631026 7 1 0 1.858893 3.176555 -0.447136 8 1 0 -2.466384 1.215119 -0.403494 9 1 0 -0.592334 2.832007 -0.510819 10 6 0 1.878349 2.595000 0.498235 11 6 0 2.311807 -0.078346 1.706088 12 1 0 0.071912 -1.606054 1.626269 13 1 0 -2.136886 -1.004876 0.673810 14 1 0 2.452925 0.386505 2.700898 15 1 0 1.772968 3.289756 1.358938 16 1 0 2.415532 -1.167965 1.855647 17 16 0 3.651892 0.515969 0.606827 18 8 0 3.228610 2.132178 0.602851 19 8 0 3.461304 -0.107203 -0.698049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395116 0.000000 3 C 2.431362 1.404078 0.000000 4 C 2.806889 2.428399 1.407398 0.000000 5 C 2.420221 2.792338 2.430888 1.405401 0.000000 6 C 1.399496 2.418727 2.806896 2.430346 1.394865 7 H 4.055059 2.683363 2.174344 3.403362 4.563482 8 H 1.088339 2.156635 3.416468 3.895226 3.406580 9 H 2.152577 1.089718 2.163851 3.416818 3.881965 10 C 3.785150 2.491146 1.501539 2.550720 3.827158 11 C 4.292613 3.793210 2.510170 1.485781 2.505017 12 H 3.405359 3.880824 3.417453 2.163554 1.088557 13 H 2.160667 3.405665 3.895838 3.416279 2.156243 14 H 4.806967 4.246673 2.962248 2.146910 3.122082 15 H 4.235303 2.978087 2.158136 3.109656 4.334586 16 H 4.816083 4.575725 3.424934 2.161743 2.636887 17 S 5.204026 4.360142 3.031638 2.720628 3.937380 18 O 4.907472 3.736842 2.496502 2.946342 4.340700 19 O 5.126494 4.427528 3.365296 3.098265 4.032344 6 7 8 9 10 6 C 0.000000 7 H 4.823523 0.000000 8 H 2.160983 4.749437 0.000000 9 H 3.404016 2.476142 2.477480 0.000000 10 C 4.306837 1.110095 4.646923 2.679298 0.000000 11 C 3.788321 3.928853 5.380939 4.671067 2.965397 12 H 2.153638 5.510504 4.303708 4.970388 4.710046 13 H 1.088950 5.891276 2.489484 4.302402 5.395558 14 H 4.351835 4.248219 5.875665 5.056600 3.171642 15 H 4.784771 1.811656 5.038093 3.049619 1.111125 16 H 4.022323 4.948486 5.883529 5.535991 4.036217 17 S 5.031768 3.377040 6.240421 4.962521 2.734889 18 O 5.149653 2.017256 5.855483 4.040994 1.431207 19 O 4.960709 3.662478 6.080525 5.010588 3.352423 11 12 13 14 15 11 C 0.000000 12 H 2.712452 0.000000 13 H 4.659928 2.479391 0.000000 14 H 1.107089 3.285474 5.206860 0.000000 15 H 3.428552 5.189799 5.848095 3.269872 0.000000 16 H 1.104716 2.395223 4.706150 1.769809 4.531102 17 S 1.832324 4.284682 5.985599 2.416488 3.433645 18 O 2.635161 4.998650 6.215681 2.837404 2.007622 19 O 2.664968 4.374585 5.833314 3.579583 4.315206 16 17 18 19 16 H 0.000000 17 S 2.433880 0.000000 18 O 3.622367 1.670723 0.000000 19 O 2.956387 1.458550 2.600253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980083 0.470582 0.413393 2 6 0 1.871584 1.303769 0.260489 3 6 0 0.641877 0.784309 -0.174733 4 6 0 0.524552 -0.594372 -0.432105 5 6 0 1.642593 -1.429230 -0.264332 6 6 0 2.865068 -0.898611 0.147551 7 1 0 -0.504192 2.544853 0.386321 8 1 0 3.931030 0.884089 0.743838 9 1 0 1.963717 2.366886 0.481347 10 6 0 -0.494965 1.743190 -0.381508 11 6 0 -0.774698 -1.168689 -0.867600 12 1 0 1.553679 -2.497360 -0.454456 13 1 0 3.728629 -1.551031 0.267646 14 1 0 -0.950301 -0.979000 -1.944089 15 1 0 -0.437471 2.202777 -1.391495 16 1 0 -0.813581 -2.264812 -0.735693 17 16 0 -2.140691 -0.392775 0.075497 18 8 0 -1.815558 1.193291 -0.336811 19 8 0 -1.904069 -0.654252 1.490774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112726 0.7717128 0.6464223 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 343.9589496615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006947 0.001809 -0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773084378009E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 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 0.000142813 0.000069403 -0.000150217 2 6 -0.000199700 0.000164076 0.000038889 3 6 0.000218800 -0.000413716 0.000646880 4 6 0.000008218 0.000397538 -0.000248896 5 6 -0.000087988 -0.000108008 -0.000053043 6 6 0.000186672 -0.000134722 -0.000059945 7 1 -0.000252471 0.000002872 -0.000437108 8 1 0.000000518 -0.000025687 -0.000030673 9 1 -0.000017333 0.000037002 0.000086854 10 6 -0.000303618 0.000029838 -0.000636036 11 6 0.000207524 0.000072640 0.000188022 12 1 0.000004745 0.000014592 0.000027745 13 1 0.000006788 -0.000029895 -0.000068978 14 1 -0.000083705 -0.000021144 0.000036230 15 1 0.000091358 0.000376735 0.000215848 16 1 -0.000014696 -0.000105930 0.000013163 17 16 0.000081065 -0.000041888 -0.000261989 18 8 0.000353194 0.000333348 0.001082248 19 8 -0.000342184 -0.000617055 -0.000388994 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082248 RMS 0.000273271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656361 RMS 0.000198882 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.52D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2004D-01 7.2572D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08799 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24583 0.26294 0.31468 0.32516 0.32996 Eigenvalues --- 0.33138 0.33389 0.34860 0.34913 0.34989 Eigenvalues --- 0.35000 0.35181 0.39260 0.40629 0.41461 Eigenvalues --- 0.43613 0.44819 0.45439 0.45816 0.47086 Eigenvalues --- 0.94772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42160581D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80972 9.21859 -2.67828 -2.76965 1.03905 Iteration 1 RMS(Cart)= 0.05447378 RMS(Int)= 0.00242654 Iteration 2 RMS(Cart)= 0.00271344 RMS(Int)= 0.00101284 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05666 0.00001 0.00009 -0.00005 0.00003 2.05670 R4 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R5 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R6 2.65960 -0.00021 0.00291 -0.00200 0.00020 2.65979 R7 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R8 2.65582 0.00004 -0.00143 -0.00023 -0.00182 2.65400 R9 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R10 2.63591 -0.00013 0.00106 -0.00034 0.00097 2.63689 R11 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R12 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R13 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09754 R14 2.09972 0.00039 -0.00106 0.00054 -0.00052 2.09921 R15 2.70459 0.00047 0.00479 -0.00171 0.00257 2.70716 R16 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R17 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08636 R18 3.46259 -0.00015 0.00649 -0.00196 0.00524 3.46783 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 2.75497 A1 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A2 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A3 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A4 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A5 2.08662 0.00003 0.00104 -0.00024 0.00111 2.08773 A6 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A7 2.08531 -0.00001 0.00074 0.00025 0.00165 2.08696 A8 2.05954 -0.00034 0.01317 -0.00239 0.01330 2.07284 A9 2.13799 0.00035 -0.01389 0.00207 -0.01503 2.12296 A10 2.08721 0.00005 0.00108 0.00010 0.00137 2.08858 A11 2.10036 0.00017 -0.00962 0.00018 -0.01164 2.08871 A12 2.09558 -0.00022 0.00852 -0.00027 0.01019 2.10577 A13 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A14 2.09100 0.00000 0.00095 0.00007 0.00126 2.09226 A15 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A16 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A17 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A18 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A19 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A20 1.92851 0.00028 0.00033 0.00034 0.00175 1.93026 A21 2.03637 -0.00035 -0.00450 -0.00017 -0.00949 2.02689 A22 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90750 A23 1.82162 0.00029 -0.01344 0.00258 -0.00897 1.81265 A24 1.80807 0.00004 0.01137 -0.00172 0.01082 1.81890 A25 1.93637 0.00007 0.00651 -0.00109 0.00543 1.94180 A26 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A27 1.91490 -0.00040 -0.01540 0.00036 -0.01611 1.89879 A28 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A29 1.88564 0.00034 0.00104 0.00220 0.00318 1.88882 A30 1.90972 -0.00001 0.00287 -0.00100 0.00255 1.91226 A31 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A32 1.87819 -0.00053 -0.00390 0.00017 -0.00353 1.87466 A33 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 A34 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16045 D1 -0.01393 0.00010 -0.00009 0.00107 0.00089 -0.01304 D2 3.12783 -0.00002 -0.00179 0.00142 -0.00046 3.12736 D3 3.13324 0.00011 0.00067 0.00086 0.00150 3.13474 D4 -0.00818 -0.00001 -0.00103 0.00120 0.00014 -0.00804 D5 -0.00447 0.00004 0.00236 -0.00087 0.00148 -0.00298 D6 -3.14003 0.00002 0.00197 -0.00025 0.00179 -3.13824 D7 3.13154 0.00003 0.00159 -0.00066 0.00087 3.13242 D8 -0.00401 0.00001 0.00121 -0.00004 0.00118 -0.00284 D9 0.02221 -0.00016 -0.00312 -0.00041 -0.00342 0.01878 D10 -3.09206 -0.00030 -0.00258 0.00265 -0.00017 -3.09223 D11 -3.11955 -0.00003 -0.00142 -0.00075 -0.00206 -3.12162 D12 0.04937 -0.00017 -0.00088 0.00230 0.00118 0.05055 D13 -0.01217 0.00007 0.00401 -0.00044 0.00357 -0.00859 D14 3.12049 -0.00001 -0.00608 0.00186 -0.00425 3.11624 D15 3.10082 0.00020 0.00406 -0.00372 0.00070 3.10152 D16 -0.04971 0.00012 -0.00603 -0.00141 -0.00713 -0.05684 D17 -0.65667 0.00004 0.12163 -0.01462 0.10639 -0.55028 D18 1.47272 0.00009 0.12581 -0.01463 0.11173 1.58445 D19 -2.75193 0.00011 0.13797 -0.01675 0.12072 -2.63121 D20 2.51313 -0.00010 0.12183 -0.01143 0.10942 2.62254 D21 -1.64067 -0.00005 0.12600 -0.01145 0.11476 -1.52591 D22 0.41787 -0.00003 0.13816 -0.01356 0.12375 0.54162 D23 -0.00602 0.00008 -0.00180 0.00063 -0.00126 -0.00728 D24 3.13278 -0.00003 -0.00370 0.00124 -0.00255 3.13022 D25 -3.13870 0.00015 0.00820 -0.00167 0.00676 -3.13194 D26 0.00010 0.00005 0.00630 -0.00106 0.00546 0.00556 D27 1.37426 -0.00003 -0.06849 0.00809 -0.06034 1.31393 D28 -2.83569 0.00000 -0.05991 0.00726 -0.05230 -2.88800 D29 -0.70794 -0.00024 -0.06399 0.00582 -0.05735 -0.76528 D30 -1.77631 -0.00011 -0.07861 0.01041 -0.06829 -1.84460 D31 0.29692 -0.00008 -0.07003 0.00957 -0.06025 0.23667 D32 2.42468 -0.00032 -0.07411 0.00814 -0.06530 2.35938 D33 0.01442 -0.00013 -0.00142 0.00002 -0.00130 0.01313 D34 -3.13320 -0.00011 -0.00103 -0.00060 -0.00160 -3.13480 D35 -3.12437 -0.00003 0.00049 -0.00058 0.00000 -3.12438 D36 0.01118 0.00000 0.00087 -0.00121 -0.00030 0.01088 D37 0.10832 0.00002 -0.18937 0.02359 -0.16569 -0.05738 D38 -2.05533 0.00033 -0.18423 0.02364 -0.16052 -2.21585 D39 2.23140 0.00020 -0.18314 0.02265 -0.16118 2.07023 D40 0.99451 0.00021 0.02118 0.00199 0.02228 1.01680 D41 -1.03372 -0.00004 0.01368 0.00324 0.01668 -1.01705 D42 -1.11856 0.00016 0.02178 0.00176 0.02331 -1.09525 D43 3.13639 -0.00009 0.01429 0.00301 0.01770 -3.12909 D44 -3.13123 0.00004 0.01869 0.00080 0.01903 -3.11220 D45 1.12372 -0.00021 0.01120 0.00206 0.01342 1.13714 D46 -0.73564 -0.00019 0.10938 -0.01728 0.09297 -0.64267 D47 1.22834 -0.00058 0.10969 -0.01822 0.09138 1.31971 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195106 0.001800 NO RMS Displacement 0.054676 0.001200 NO Predicted change in Energy=-1.653100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492075 0.947009 0.005423 2 6 0 -0.443018 1.866553 -0.036258 3 6 0 0.798270 1.555877 0.538842 4 6 0 0.989563 0.298201 1.141103 5 6 0 -0.066607 -0.627099 1.168839 6 6 0 -1.303126 -0.300689 0.610659 7 1 0 1.816765 3.257098 -0.360504 8 1 0 -2.454030 1.198086 -0.437437 9 1 0 -0.591504 2.831341 -0.520458 10 6 0 1.879010 2.596136 0.529037 11 6 0 2.312586 -0.045290 1.721904 12 1 0 0.080767 -1.604666 1.624266 13 1 0 -2.120113 -1.020150 0.640951 14 1 0 2.474426 0.473403 2.685834 15 1 0 1.833777 3.215309 1.450217 16 1 0 2.416907 -1.124810 1.928529 17 16 0 3.626137 0.487018 0.556225 18 8 0 3.225209 2.107132 0.499605 19 8 0 3.386346 -0.192608 -0.711048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395642 0.000000 3 C 2.429185 1.402875 0.000000 4 C 2.805218 2.428620 1.407501 0.000000 5 C 2.421428 2.795039 2.431109 1.404437 0.000000 6 C 1.399558 2.419757 2.804971 2.428263 1.395381 7 H 4.052016 2.673082 2.177225 3.419672 4.579624 8 H 1.088357 2.156840 3.414468 3.893573 3.407522 9 H 2.153668 1.089639 2.163423 3.417214 3.884591 10 C 3.789195 2.498732 1.500077 2.538946 3.818902 11 C 4.290269 3.786771 2.501304 1.485162 2.510964 12 H 3.406689 3.883433 3.417892 2.163391 1.088472 13 H 2.160566 3.406510 3.894009 3.414423 2.156395 14 H 4.810617 4.226362 2.931010 2.149816 3.157408 15 H 4.277137 3.035218 2.157914 3.052502 4.295897 16 H 4.823994 4.581246 3.425974 2.163865 2.644369 17 S 5.168275 4.337301 3.023176 2.707260 3.905497 18 O 4.882916 3.714959 2.489066 2.946500 4.331274 19 O 5.060736 4.399946 3.364159 3.068538 3.955457 6 7 8 9 10 6 C 0.000000 7 H 4.830603 0.000000 8 H 2.160882 4.741849 0.000000 9 H 3.405208 2.450839 2.478592 0.000000 10 C 4.303980 1.109968 4.654444 2.694475 0.000000 11 C 3.791236 3.935483 5.378603 4.662288 2.930538 12 H 2.154742 5.530800 4.304792 4.972921 4.698930 13 H 1.089040 5.898878 2.488974 4.303429 5.392868 14 H 4.378981 4.178714 5.879597 5.023953 3.084200 15 H 4.786153 1.811283 5.100756 3.148488 1.110853 16 H 4.031700 4.980057 5.892340 5.540686 4.011652 17 S 4.992102 3.433302 6.201727 4.944046 2.738900 18 O 5.129888 2.011449 5.827364 4.016504 1.432565 19 O 4.873371 3.806171 6.009899 5.000389 3.403963 11 12 13 14 15 11 C 0.000000 12 H 2.724372 0.000000 13 H 4.665579 2.480411 0.000000 14 H 1.106524 3.342888 5.246145 0.000000 15 H 3.306747 5.131812 5.850407 3.074935 0.000000 16 H 1.104057 2.404243 4.717346 1.769493 4.405162 17 S 1.835095 4.252705 5.941222 2.421127 3.384575 18 O 2.638146 4.992977 6.194540 2.830607 2.016879 19 O 2.663441 4.286543 5.730080 3.579661 4.323822 16 17 18 19 16 H 0.000000 17 S 2.437918 0.000000 18 O 3.625000 1.669946 0.000000 19 O 2.962461 1.457865 2.603930 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961745 0.454651 0.437932 2 6 0 1.863839 1.300935 0.275992 3 6 0 0.639689 0.796819 -0.188103 4 6 0 0.515941 -0.576678 -0.469621 5 6 0 1.621311 -1.424832 -0.292883 6 6 0 2.839778 -0.909760 0.151105 7 1 0 -0.467960 2.607724 0.295676 8 1 0 3.909841 0.854648 0.792387 9 1 0 1.960578 2.359971 0.513471 10 6 0 -0.496592 1.750849 -0.409287 11 6 0 -0.788031 -1.118276 -0.930092 12 1 0 1.526476 -2.489318 -0.499393 13 1 0 3.694998 -1.571547 0.280123 14 1 0 -0.981227 -0.854457 -1.987197 15 1 0 -0.488419 2.133213 -1.452228 16 1 0 -0.833478 -2.219834 -0.871391 17 16 0 -2.125150 -0.392515 0.096048 18 8 0 -1.813757 1.212908 -0.242138 19 8 0 -1.844304 -0.735707 1.484830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871240 0.7813295 0.6543203 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 344.3129882433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011112 -0.002675 0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772023550059E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9978 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 0.000120564 0.000001695 -0.000083306 2 6 -0.000387696 0.000121493 -0.000160416 3 6 -0.000227626 0.000103196 0.000508529 4 6 0.000009903 -0.000124678 0.000177280 5 6 -0.000173594 -0.000198515 -0.000044964 6 6 0.000193610 -0.000040812 -0.000045567 7 1 -0.000183504 0.000042264 -0.000276293 8 1 0.000010186 -0.000036535 -0.000021764 9 1 -0.000016892 0.000012445 0.000069269 10 6 -0.000168446 0.000375934 -0.000641708 11 6 0.000285171 -0.000277306 0.000178063 12 1 -0.000004214 0.000029524 0.000021545 13 1 0.000014237 -0.000007024 -0.000049918 14 1 -0.000125526 -0.000099253 -0.000001484 15 1 0.000085266 0.000263288 0.000139124 16 1 -0.000055397 -0.000118189 0.000021700 17 16 0.000180197 -0.000181994 0.000020886 18 8 0.000683162 0.000672696 0.000608709 19 8 -0.000239400 -0.000538229 -0.000419685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683162 RMS 0.000251510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908540 RMS 0.000208246 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01446 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07610 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14630 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32348 0.32503 0.32886 Eigenvalues --- 0.33133 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37448 0.39722 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46230 0.57827 Eigenvalues --- 0.92259 Eigenvalue 1 is 6.06D-05 Eigenvector: D37 D39 D38 D22 D19 1 0.37899 0.37386 0.37103 -0.27484 -0.26482 D21 D18 D20 D17 D46 1 -0.25741 -0.24738 -0.24433 -0.23431 -0.22860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94529541D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32676 0.00000 0.00000 0.00000 0.67324 Iteration 1 RMS(Cart)= 0.11440466 RMS(Int)= 0.24409122 Iteration 2 RMS(Cart)= 0.09672170 RMS(Int)= 0.17428968 Iteration 3 RMS(Cart)= 0.06956329 RMS(Int)= 0.11016094 Iteration 4 RMS(Cart)= 0.06654958 RMS(Int)= 0.05564142 Iteration 5 RMS(Cart)= 0.03828248 RMS(Int)= 0.03365463 Iteration 6 RMS(Cart)= 0.00717554 RMS(Int)= 0.03322546 Iteration 7 RMS(Cart)= 0.00024141 RMS(Int)= 0.03322506 Iteration 8 RMS(Cart)= 0.00001053 RMS(Int)= 0.03322506 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03322506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63738 -0.00007 -0.00029 -0.00861 -0.00465 2.63273 R2 2.64478 0.00003 0.00010 -0.00047 0.01244 2.65723 R3 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R4 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R5 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R6 2.65979 0.00056 0.00063 -0.00390 -0.01116 2.64863 R7 2.83474 0.00059 0.00091 0.01979 -0.00657 2.82816 R8 2.65400 0.00011 0.00026 0.01344 0.00953 2.66353 R9 2.80655 0.00011 0.00056 0.00526 0.03842 2.84497 R10 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63636 R11 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R12 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R13 2.09754 0.00026 0.00046 0.00228 0.00275 2.10028 R14 2.09921 0.00026 0.00009 0.00284 0.00293 2.10214 R15 2.70716 0.00073 0.00190 -0.00973 -0.03730 2.66985 R16 2.09103 -0.00007 -0.00071 0.00426 0.00356 2.09458 R17 2.08636 0.00011 -0.00013 0.00575 0.00562 2.09199 R18 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45927 R19 3.15574 0.00091 0.00234 0.01820 0.00773 3.16347 R20 2.75497 0.00066 0.00102 0.01324 0.01427 2.76923 A1 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A2 2.09465 -0.00003 0.00014 0.00438 0.00356 2.09820 A3 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09500 A4 2.10242 -0.00005 -0.00005 0.01826 -0.00151 2.10091 A5 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A6 2.09304 0.00002 -0.00009 -0.01046 -0.00071 2.09232 A7 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09680 A8 2.07284 -0.00011 -0.00038 -0.10405 -0.02405 2.04879 A9 2.12296 0.00025 0.00089 0.11958 0.01453 2.13749 A10 2.08858 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A11 2.08871 0.00019 -0.00003 0.08337 0.03779 2.12650 A12 2.10577 -0.00018 -0.00027 -0.07538 -0.02860 2.07718 A13 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A14 2.09226 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A15 2.09144 0.00002 0.00030 -0.00680 -0.00094 2.09050 A16 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A17 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A18 2.09338 -0.00005 0.00009 0.00598 0.00296 2.09634 A19 1.95820 -0.00013 -0.00141 -0.05642 -0.04086 1.91733 A20 1.93026 0.00020 0.00248 -0.00356 0.05623 1.98649 A21 2.02689 -0.00027 -0.00110 0.08319 -0.08357 1.94332 A22 1.90750 -0.00002 0.00024 0.00030 -0.00781 1.89969 A23 1.81265 0.00024 0.00098 0.06082 0.11156 1.92421 A24 1.81890 -0.00001 -0.00123 -0.08512 -0.02992 1.78898 A25 1.94180 -0.00001 0.00086 -0.03065 -0.03400 1.90780 A26 1.96438 0.00007 0.00092 -0.02681 -0.01187 1.95251 A27 1.89879 -0.00032 -0.00544 0.08494 0.05942 1.95821 A28 1.85614 -0.00005 -0.00012 -0.00584 -0.00872 1.84743 A29 1.88882 0.00024 0.00200 -0.01501 -0.00965 1.87917 A30 1.91226 0.00009 0.00203 -0.00915 0.00169 1.91396 A31 1.70228 0.00044 -0.00140 -0.01973 -0.11243 1.58984 A32 1.87466 -0.00040 -0.00252 0.01477 0.00173 1.87639 A33 1.96417 0.00011 0.00407 -0.02150 -0.00648 1.95769 A34 2.16045 -0.00031 -0.00169 -0.02445 -0.18470 1.97576 D1 -0.01304 0.00006 0.00223 0.00933 0.01180 -0.00124 D2 3.12736 -0.00003 0.00229 0.01862 0.02019 -3.13563 D3 3.13474 0.00008 0.00292 0.00617 0.00961 -3.13884 D4 -0.00804 -0.00001 0.00298 0.01545 0.01801 0.00997 D5 -0.00298 0.00002 0.00217 0.00206 0.00492 0.00194 D6 -3.13824 0.00002 0.00251 -0.00045 0.00205 -3.13619 D7 3.13242 0.00000 0.00148 0.00524 0.00712 3.13954 D8 -0.00284 0.00000 0.00182 0.00273 0.00425 0.00141 D9 0.01878 -0.00008 -0.00532 -0.01065 -0.01738 0.00140 D10 -3.09223 -0.00028 -0.01451 -0.04706 -0.06330 3.12765 D11 -3.12162 0.00001 -0.00539 -0.01997 -0.02580 3.13577 D12 0.05055 -0.00018 -0.01458 -0.05637 -0.07172 -0.02116 D13 -0.00859 0.00003 0.00404 0.00066 0.00639 -0.00221 D14 3.11624 -0.00008 -0.00110 0.04304 0.04825 -3.11870 D15 3.10152 0.00022 0.01349 0.03403 0.05402 -3.12765 D16 -0.05684 0.00011 0.00835 0.07640 0.09588 0.03904 D17 -0.55028 0.00006 0.00306 -0.74725 -0.76718 -1.31747 D18 1.58445 0.00009 0.00416 -0.78907 -0.76687 0.81758 D19 -2.63121 0.00004 0.00367 -0.84579 -0.82297 2.82901 D20 2.62254 -0.00013 -0.00632 -0.78188 -0.81415 1.80840 D21 -1.52591 -0.00010 -0.00521 -0.82370 -0.81384 -2.33974 D22 0.54162 -0.00015 -0.00570 -0.88041 -0.86993 -0.32831 D23 -0.00728 0.00005 0.00031 0.01082 0.01020 0.00292 D24 3.13022 -0.00002 0.00032 0.01748 0.01785 -3.13511 D25 -3.13194 0.00016 0.00549 -0.03354 -0.03111 3.12013 D26 0.00556 0.00008 0.00550 -0.02688 -0.02346 -0.01789 D27 1.31393 0.00007 -0.01020 0.35619 0.34033 1.65425 D28 -2.88800 0.00004 -0.00913 0.30928 0.29941 -2.58859 D29 -0.76528 -0.00002 -0.00974 0.33935 0.33630 -0.42898 D30 -1.84460 -0.00004 -0.01538 0.39968 0.38233 -1.46227 D31 0.23667 -0.00007 -0.01431 0.35277 0.34140 0.57807 D32 2.35938 -0.00013 -0.01492 0.38283 0.37830 2.73768 D33 0.01313 -0.00007 -0.00343 -0.01213 -0.01592 -0.00279 D34 -3.13480 -0.00007 -0.00377 -0.00964 -0.01306 3.13533 D35 -3.12438 0.00000 -0.00343 -0.01878 -0.02358 3.13523 D36 0.01088 0.00000 -0.00377 -0.01629 -0.02072 -0.00984 D37 -0.05738 0.00007 0.00677 1.21384 1.16493 1.10755 D38 -2.21585 0.00022 0.00851 1.18816 1.19066 -1.02519 D39 2.07023 0.00015 0.00834 1.19695 1.16758 -3.04538 D40 1.01680 0.00006 0.00880 -0.07746 -0.09916 0.91764 D41 -1.01705 -0.00012 0.00571 -0.05027 -0.04951 -1.06656 D42 -1.09525 0.00011 0.00977 -0.08146 -0.08704 -1.18229 D43 -3.12909 -0.00007 0.00668 -0.05427 -0.03740 3.11670 D44 -3.11220 -0.00001 0.00771 -0.06135 -0.07235 3.09864 D45 1.13714 -0.00019 0.00461 -0.03417 -0.02270 1.11444 D46 -0.64267 -0.00011 -0.00870 -0.73212 -0.67933 -1.32200 D47 1.31971 -0.00030 -0.01098 -0.73217 -0.73176 0.58796 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460939 0.001800 NO RMS Displacement 0.347954 0.001200 NO Predicted change in Energy=-8.118165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550595 1.012479 0.141177 2 6 0 -0.475710 1.893338 0.042857 3 6 0 0.797728 1.517370 0.510465 4 6 0 0.993354 0.250757 1.077818 5 6 0 -0.099549 -0.634038 1.174462 6 6 0 -1.360482 -0.259526 0.709594 7 1 0 2.241430 2.539000 -0.704837 8 1 0 -2.533534 1.304828 -0.223516 9 1 0 -0.624347 2.881300 -0.392612 10 6 0 1.908394 2.508371 0.355072 11 6 0 2.331555 -0.180182 1.616348 12 1 0 0.042573 -1.617673 1.619477 13 1 0 -2.197477 -0.951791 0.783110 14 1 0 2.369051 0.017889 2.706268 15 1 0 1.639507 3.538626 0.677121 16 1 0 2.490929 -1.269633 1.501375 17 16 0 3.715935 0.730319 0.838234 18 8 0 2.996692 2.197846 1.200801 19 8 0 3.683837 0.438569 -0.597486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393182 0.000000 3 C 2.430207 1.407712 0.000000 4 C 2.815882 2.434618 1.401595 0.000000 5 C 2.425743 2.794576 2.423747 1.409482 0.000000 6 C 1.406143 2.421195 2.802656 2.436498 1.395104 7 H 4.174380 2.891154 2.145918 3.157785 4.368079 8 H 1.088412 2.156836 3.417778 3.904290 3.411426 9 H 2.152988 1.089861 2.167522 3.420363 3.884422 10 C 3.774659 2.481874 1.496600 2.540961 3.818111 11 C 4.320840 3.828328 2.541119 1.505491 2.512273 12 H 3.411928 3.883496 3.410082 2.165273 1.088933 13 H 2.165385 3.406936 3.891316 3.422628 2.157644 14 H 4.788791 4.324781 3.088535 2.144439 2.977486 15 H 4.104315 2.753799 2.195870 3.374634 4.547833 16 H 4.836537 4.575216 3.408257 2.175710 2.687272 17 S 5.319947 4.422117 3.040199 2.774856 4.066010 18 O 4.817231 3.673028 2.403135 2.796363 4.196066 19 O 5.317356 4.452889 3.274293 3.174998 4.313270 6 7 8 9 10 6 C 0.000000 7 H 4.775577 0.000000 8 H 2.166553 4.955313 0.000000 9 H 3.409038 2.902987 2.481703 0.000000 10 C 4.297964 1.111421 4.638320 2.667000 0.000000 11 C 3.802583 3.576307 5.409201 4.705949 2.999700 12 H 2.154301 5.245506 4.309753 4.973333 4.701516 13 H 1.088667 5.839820 2.493704 4.306930 5.386476 14 H 4.239468 4.243574 5.854502 5.173260 3.455840 15 H 4.840140 1.808694 4.818223 2.588715 1.112404 16 H 4.059631 4.408549 5.903248 5.524706 3.990823 17 S 5.173621 2.797598 6.365001 4.997974 2.581108 18 O 5.026424 2.078043 5.780101 4.014723 1.412826 19 O 5.257466 2.550269 6.288558 4.956749 2.888537 11 12 13 14 15 11 C 0.000000 12 H 2.702930 0.000000 13 H 4.669240 2.482083 0.000000 14 H 1.108406 3.044450 5.048960 0.000000 15 H 3.897514 5.479567 5.907413 4.128591 0.000000 16 H 1.107032 2.475788 4.753744 1.767578 4.952138 17 S 1.830568 4.429107 6.148250 2.410644 3.496298 18 O 2.504018 4.843583 6.088848 2.722605 1.978354 19 O 2.666942 4.733060 6.199113 3.580561 3.926100 16 17 18 19 16 H 0.000000 17 S 2.437253 0.000000 18 O 3.517037 1.674037 0.000000 19 O 2.957397 1.465414 2.607884 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 3.030023 0.563937 0.263691 2 6 0 1.876510 1.336215 0.145573 3 6 0 0.633383 0.725128 -0.105146 4 6 0 0.547607 -0.667686 -0.236216 5 6 0 1.719481 -1.441625 -0.116347 6 6 0 2.950234 -0.833841 0.132969 7 1 0 -0.868043 1.952453 0.813741 8 1 0 3.989465 1.038839 0.460107 9 1 0 1.939277 2.420043 0.241340 10 6 0 -0.564954 1.616495 -0.201407 11 6 0 -0.756578 -1.358636 -0.533195 12 1 0 1.662484 -2.523833 -0.222901 13 1 0 3.849175 -1.440242 0.229814 14 1 0 -0.845579 -1.519406 -1.626262 15 1 0 -0.409068 2.510874 -0.844234 16 1 0 -0.803767 -2.365162 -0.074721 17 16 0 -2.200856 -0.369565 0.002325 18 8 0 -1.641547 0.963336 -0.842038 19 8 0 -2.097765 -0.188391 1.452837 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709133 0.7488770 0.6345000 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 344.9073665662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.073996 0.012286 -0.001789 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741266962492E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9978 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 0.000839354 -0.004206901 0.001438140 2 6 -0.000192028 -0.001983730 0.001281794 3 6 -0.009209396 0.001291109 -0.000801978 4 6 0.006072566 -0.005824785 0.003650162 5 6 0.000103674 0.001009528 -0.000140543 6 6 0.001625194 0.003631674 -0.001393052 7 1 0.001489964 0.001374521 -0.001431637 8 1 0.000255947 -0.000260867 0.000313069 9 1 0.000313006 -0.000550497 -0.000099813 10 6 -0.007645746 0.009643182 -0.003717411 11 6 -0.006449450 -0.004975099 -0.003259750 12 1 -0.000107842 0.000212330 -0.000446199 13 1 0.000226847 0.000302613 0.000093750 14 1 0.000082665 0.000599919 -0.000136490 15 1 -0.001896987 -0.001101373 -0.000216879 16 1 -0.001395809 0.001217342 -0.000932766 17 16 0.002882777 -0.017483748 0.006920753 18 8 0.012281132 0.013983194 -0.000955292 19 8 0.000724132 0.003121587 -0.000165859 ------------------------------------------------------------------- Cartesian Forces: Max 0.017483748 RMS 0.004577988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013982982 RMS 0.002963915 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51949. Iteration 1 RMS(Cart)= 0.09266937 RMS(Int)= 0.06912341 Iteration 2 RMS(Cart)= 0.06300329 RMS(Int)= 0.01331112 Iteration 3 RMS(Cart)= 0.01313667 RMS(Int)= 0.00615623 Iteration 4 RMS(Cart)= 0.00022342 RMS(Int)= 0.00615332 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R2 2.65723 -0.00501 -0.00653 0.00000 -0.00878 2.64845 R3 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R4 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R5 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.82816 0.00993 0.00485 0.00000 0.00922 2.83739 R8 2.66353 -0.00231 -0.00401 0.00000 -0.00323 2.66030 R9 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R10 2.63636 -0.00266 -0.00023 0.00000 -0.00170 2.63467 R11 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R12 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R13 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R14 2.10214 -0.00062 -0.00125 0.00000 -0.00125 2.10088 R15 2.66985 0.01394 0.01804 0.00000 0.02324 2.69309 R16 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R17 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08971 R18 3.45927 0.00131 0.00172 0.00000 -0.00211 3.45716 R19 3.16347 0.01398 -0.00325 0.00000 -0.00230 3.16117 R20 2.76923 -0.00047 -0.00674 0.00000 -0.00674 2.76249 A1 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A2 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A3 2.09500 -0.00065 0.00040 0.00000 0.00058 2.09558 A4 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A5 2.08993 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A6 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A7 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A8 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A9 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A10 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08350 A11 2.12650 0.00496 -0.01358 0.00000 -0.00492 2.12158 A12 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07808 A13 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A14 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A15 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A16 2.09409 0.00103 0.00033 0.00000 -0.00071 2.09338 A17 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09414 A18 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A19 1.91733 0.00012 0.01811 0.00000 0.01172 1.92905 A20 1.98649 0.00106 -0.03012 0.00000 -0.03834 1.94815 A21 1.94332 -0.00358 0.04834 0.00000 0.07958 2.02290 A22 1.89969 -0.00030 0.00410 0.00000 0.00612 1.90581 A23 1.92421 0.00070 -0.05330 0.00000 -0.06282 1.86139 A24 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A25 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92318 A26 1.95251 -0.00092 0.00381 0.00000 0.00152 1.95404 A27 1.95821 0.00144 -0.02250 0.00000 -0.01895 1.93927 A28 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A29 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A30 1.91396 0.00049 -0.00220 0.00000 -0.00468 1.90928 A31 1.58984 0.00322 0.05778 0.00000 0.07456 1.66441 A32 1.87639 0.00013 0.00093 0.00000 0.00200 1.87840 A33 1.95769 -0.00412 0.00043 0.00000 -0.00137 1.95632 A34 1.97576 0.00052 0.09342 0.00000 0.12698 2.10274 D1 -0.00124 -0.00008 -0.00659 0.00000 -0.00643 -0.00767 D2 -3.13563 -0.00036 -0.01025 0.00000 -0.00965 3.13791 D3 -3.13884 -0.00004 -0.00577 0.00000 -0.00590 3.13845 D4 0.00997 -0.00032 -0.00943 0.00000 -0.00913 0.00084 D5 0.00194 -0.00004 -0.00333 0.00000 -0.00361 -0.00167 D6 -3.13619 0.00000 -0.00199 0.00000 -0.00213 -3.13832 D7 3.13954 -0.00008 -0.00415 0.00000 -0.00414 3.13540 D8 0.00141 -0.00004 -0.00282 0.00000 -0.00266 -0.00125 D9 0.00140 0.00016 0.01081 0.00000 0.01114 0.01254 D10 3.12765 -0.00075 0.03298 0.00000 0.03442 -3.12112 D11 3.13577 0.00044 0.01447 0.00000 0.01437 -3.13304 D12 -0.02116 -0.00047 0.03664 0.00000 0.03764 0.01648 D13 -0.00221 -0.00013 -0.00517 0.00000 -0.00584 -0.00805 D14 -3.11870 -0.00015 -0.02285 0.00000 -0.02401 3.14048 D15 -3.12765 0.00082 -0.02842 0.00000 -0.03047 3.12506 D16 0.03904 0.00079 -0.04610 0.00000 -0.04864 -0.00960 D17 -1.31747 -0.00073 0.34327 0.00000 0.34642 -0.97105 D18 0.81758 -0.00028 0.34034 0.00000 0.33611 1.15369 D19 2.82901 0.00071 0.36481 0.00000 0.36319 -3.09098 D20 1.80840 -0.00169 0.36610 0.00000 0.37042 2.17882 D21 -2.33974 -0.00124 0.36316 0.00000 0.36011 -1.97963 D22 -0.32831 -0.00025 0.38763 0.00000 0.38719 0.05888 D23 0.00292 0.00001 -0.00464 0.00000 -0.00409 -0.00117 D24 -3.13511 -0.00014 -0.00795 0.00000 -0.00782 3.14026 D25 3.12013 0.00016 0.01265 0.00000 0.01353 3.13366 D26 -0.01789 0.00001 0.00935 0.00000 0.00980 -0.00809 D27 1.65425 -0.00003 -0.14545 0.00000 -0.14517 1.50909 D28 -2.58859 -0.00020 -0.12837 0.00000 -0.12891 -2.71750 D29 -0.42898 0.00084 -0.14491 0.00000 -0.14793 -0.57691 D30 -1.46227 -0.00010 -0.16314 0.00000 -0.16332 -1.62559 D31 0.57807 -0.00027 -0.14605 0.00000 -0.14707 0.43100 D32 2.73768 0.00076 -0.16260 0.00000 -0.16608 2.57159 D33 -0.00279 0.00007 0.00894 0.00000 0.00888 0.00609 D34 3.13533 0.00003 0.00761 0.00000 0.00741 -3.14045 D35 3.13523 0.00022 0.01225 0.00000 0.01261 -3.13534 D36 -0.00984 0.00018 0.01092 0.00000 0.01114 0.00130 D37 1.10755 -0.00573 -0.51909 0.00000 -0.51435 0.59321 D38 -1.02519 -0.00394 -0.53514 0.00000 -0.53729 -1.56248 D39 -3.04538 -0.00500 -0.52281 0.00000 -0.51874 2.71906 D40 0.91764 -0.00278 0.03994 0.00000 0.04508 0.96272 D41 -1.06656 0.00043 0.01706 0.00000 0.01827 -1.04829 D42 -1.18229 -0.00190 0.03311 0.00000 0.03514 -1.14715 D43 3.11670 0.00131 0.01023 0.00000 0.00833 3.12503 D44 3.09864 -0.00256 0.02770 0.00000 0.03031 3.12894 D45 1.11444 0.00064 0.00482 0.00000 0.00350 1.11794 D46 -1.32200 0.00472 0.30461 0.00000 0.29538 -1.02662 D47 0.58796 0.00560 0.33267 0.00000 0.33125 0.91920 Item Value Threshold Converged? Maximum Force 0.013983 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.712264 0.001800 NO RMS Displacement 0.158758 0.001200 NO Predicted change in Energy=-3.817725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522652 0.981957 0.084005 2 6 0 -0.456639 1.876760 0.009532 3 6 0 0.806022 1.533423 0.525572 4 6 0 0.996301 0.268713 1.108383 5 6 0 -0.084573 -0.630808 1.174634 6 6 0 -1.335331 -0.277151 0.670309 7 1 0 2.018290 2.894790 -0.629771 8 1 0 -2.496683 1.257972 -0.315542 9 1 0 -0.605913 2.853434 -0.450314 10 6 0 1.886361 2.571265 0.424578 11 6 0 2.317263 -0.142565 1.668341 12 1 0 0.058245 -1.612121 1.624051 13 1 0 -2.165163 -0.979745 0.727374 14 1 0 2.408332 0.194011 2.719755 15 1 0 1.661189 3.459547 1.054035 16 1 0 2.434242 -1.242031 1.687007 17 16 0 3.694730 0.598890 0.719803 18 8 0 3.172916 2.178529 0.895221 19 8 0 3.582354 0.132980 -0.661247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393772 0.000000 3 C 2.433479 1.406588 0.000000 4 C 2.811262 2.429882 1.405477 0.000000 5 C 2.420444 2.789944 2.428649 1.407770 0.000000 6 C 1.401497 2.418275 2.807938 2.434417 1.394206 7 H 4.087381 2.751431 2.158178 3.310879 4.484166 8 H 1.088374 2.156467 3.419241 3.899633 3.406815 9 H 2.151357 1.089787 2.165258 3.417223 3.879715 10 C 3.776673 2.478760 1.501482 2.561550 3.834114 11 C 4.303443 3.811017 2.529566 1.492529 2.500189 12 H 3.405910 3.878668 3.414714 2.164116 1.088738 13 H 2.162179 3.404991 3.896752 3.420332 2.156537 14 H 4.797986 4.287775 3.029169 2.143812 3.046687 15 H 4.149248 2.842780 2.172680 3.259824 4.448959 16 H 4.813808 4.571430 3.420990 2.164446 2.642074 17 S 5.269921 4.401285 3.042320 2.746185 4.000270 18 O 4.913066 3.748224 2.480926 2.903530 4.310648 19 O 5.228504 4.450188 3.328332 3.136508 4.171353 6 7 8 9 10 6 C 0.000000 7 H 4.795643 0.000000 8 H 2.162694 4.812785 0.000000 9 H 3.404175 2.630657 2.477635 0.000000 10 C 4.307337 1.110732 4.635039 2.656404 0.000000 11 C 3.788881 3.820501 5.391787 4.691446 3.016205 12 H 2.152632 5.406823 4.304314 4.968429 4.720324 13 H 1.088814 5.861326 2.490975 4.302496 5.395942 14 H 4.293860 4.320378 5.865511 5.119331 3.345389 15 H 4.805131 1.811540 4.900058 2.787506 1.111740 16 H 4.021734 4.759596 5.879987 5.530237 4.054025 17 S 5.106017 3.146897 6.311888 4.994765 2.692141 18 O 5.138603 2.042496 5.870071 4.067617 1.425122 19 O 5.111249 3.174094 6.191915 4.998694 3.162379 11 12 13 14 15 11 C 0.000000 12 H 2.695314 0.000000 13 H 4.656010 2.479410 0.000000 14 H 1.107722 3.159998 5.124855 0.000000 15 H 3.712548 5.349408 5.869837 3.741200 0.000000 16 H 1.105829 2.405471 4.705764 1.769026 4.806568 17 S 1.829453 4.350892 6.068813 2.412168 3.525672 18 O 2.591782 4.959980 6.204672 2.802112 1.987851 19 O 2.665214 4.548331 6.016675 3.579557 4.207032 16 17 18 19 16 H 0.000000 17 S 2.431728 0.000000 18 O 3.587868 1.672818 0.000000 19 O 2.953492 1.461848 2.602787 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 3.011521 0.511385 0.343813 2 6 0 1.881759 1.316162 0.207536 3 6 0 0.639969 0.756501 -0.143504 4 6 0 0.536460 -0.630784 -0.343731 5 6 0 1.681547 -1.436759 -0.198824 6 6 0 2.910470 -0.871314 0.138561 7 1 0 -0.651855 2.300925 0.633462 8 1 0 3.968625 0.954212 0.612914 9 1 0 1.964192 2.390393 0.371449 10 6 0 -0.514529 1.704690 -0.293561 11 6 0 -0.759046 -1.271791 -0.715774 12 1 0 1.606090 -2.512068 -0.351687 13 1 0 3.790406 -1.503317 0.247196 14 1 0 -0.894419 -1.250403 -1.814985 15 1 0 -0.369223 2.394200 -1.153461 16 1 0 -0.791986 -2.337746 -0.423350 17 16 0 -2.171901 -0.390175 0.041518 18 8 0 -1.775550 1.108820 -0.586368 19 8 0 -1.999489 -0.441562 1.492253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761052 0.7571897 0.6364711 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 343.8994183009 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 0.004441 -0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034183 -0.005760 0.001000 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776511847694E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333225 -0.001155734 0.000252446 2 6 0.000025252 -0.000355111 0.000570035 3 6 -0.001921793 -0.000575502 0.002071933 4 6 0.001825754 -0.001041357 0.000613303 5 6 0.000025070 0.000318788 -0.000126453 6 6 0.000529421 0.000884973 -0.000443498 7 1 0.000354439 0.000423489 -0.000735766 8 1 0.000077590 -0.000059484 0.000081189 9 1 0.000105159 -0.000120077 -0.000074018 10 6 -0.000705893 0.001537844 -0.002172743 11 6 -0.002007045 -0.000656531 -0.001300356 12 1 -0.000031565 0.000015825 -0.000135545 13 1 0.000068124 0.000079880 0.000028504 14 1 0.000069518 0.000291272 0.000070247 15 1 -0.000286313 -0.000197521 0.000246257 16 1 -0.000370781 0.000263548 -0.000349378 17 16 -0.000532484 -0.004152769 0.001276944 18 8 0.002231804 0.003890005 0.000236504 19 8 0.000210519 0.000608460 -0.000109606 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152769 RMS 0.001119770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600736 RMS 0.000723537 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22685 0.23071 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32890 Eigenvalues --- 0.33161 0.33229 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39556 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46436 0.50151 Eigenvalues --- 0.91976 RFO step: Lambda=-1.86006450D-04 EMin= 2.76784480D-04 Quartic linear search produced a step of -0.10374. Iteration 1 RMS(Cart)= 0.01816773 RMS(Int)= 0.00053588 Iteration 2 RMS(Cart)= 0.00028059 RMS(Int)= 0.00049117 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05673 -0.00011 -0.00001 -0.00020 -0.00020 2.05653 R4 2.65807 -0.00048 -0.00049 -0.00049 -0.00087 2.65720 R5 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.83739 0.00248 0.00001 0.00322 0.00356 2.84095 R8 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R9 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R10 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R11 2.05742 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R12 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R13 2.09898 0.00086 -0.00012 0.00235 0.00222 2.10120 R14 2.10088 0.00004 -0.00012 0.00026 0.00014 2.10103 R15 2.69309 0.00235 0.00119 0.00110 0.00273 2.69582 R16 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R17 2.08971 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R18 3.45716 -0.00032 0.00056 -0.00262 -0.00238 3.45478 R19 3.16117 0.00360 -0.00041 0.00730 0.00702 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A2 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A3 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A4 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A5 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A6 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A7 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A8 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03774 A9 2.15611 0.00081 -0.00188 0.00430 0.00379 2.15991 A10 2.08350 0.00015 0.00038 0.00000 0.00042 2.08393 A11 2.12158 0.00085 -0.00220 0.00549 0.00391 2.12549 A12 2.07808 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A13 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A14 2.08821 0.00001 0.00029 -0.00034 -0.00013 2.08807 A15 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A16 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A17 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A18 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A19 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A20 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94741 A21 2.02290 -0.00096 0.00140 -0.00824 -0.00436 2.01854 A22 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A23 1.86139 0.00054 -0.00413 0.00966 0.00475 1.86614 A24 1.78857 0.00003 0.00202 -0.00393 -0.00272 1.78585 A25 1.92318 0.00011 0.00137 -0.00281 -0.00138 1.92180 A26 1.95404 -0.00040 0.00060 -0.00325 -0.00283 1.95120 A27 1.93927 0.00004 -0.00253 0.00629 0.00403 1.94330 A28 1.85186 0.00023 0.00034 0.00162 0.00200 1.85386 A29 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88077 A30 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A31 1.66441 0.00129 0.00380 -0.00108 0.00409 1.66850 A32 1.87840 0.00017 -0.00002 0.00121 0.00125 1.87965 A33 1.95632 -0.00078 0.00023 -0.00445 -0.00438 1.95194 A34 2.10274 -0.00162 0.00548 -0.01726 -0.00905 2.09369 D1 -0.00767 0.00000 -0.00065 0.00259 0.00196 -0.00572 D2 3.13791 -0.00018 -0.00105 -0.00343 -0.00444 3.13346 D3 3.13845 0.00003 -0.00054 0.00284 0.00230 3.14075 D4 0.00084 -0.00015 -0.00094 -0.00318 -0.00410 -0.00326 D5 -0.00167 -0.00003 -0.00029 0.00156 0.00125 -0.00042 D6 -3.13832 0.00001 -0.00018 0.00022 0.00003 -3.13829 D7 3.13540 -0.00005 -0.00040 0.00131 0.00091 3.13631 D8 -0.00125 -0.00001 -0.00029 -0.00003 -0.00031 -0.00156 D9 0.01254 0.00003 0.00100 -0.00489 -0.00388 0.00867 D10 -3.12112 -0.00047 0.00301 -0.02433 -0.02122 3.14085 D11 -3.13304 0.00021 0.00140 0.00115 0.00253 -3.13051 D12 0.01648 -0.00029 0.00341 -0.01829 -0.01481 0.00167 D13 -0.00805 -0.00005 -0.00043 0.00303 0.00258 -0.00547 D14 3.14048 -0.00032 -0.00207 0.00832 0.00619 -3.13652 D15 3.12506 0.00048 -0.00251 0.02380 0.02117 -3.13695 D16 -0.00960 0.00022 -0.00416 0.02909 0.02478 0.01518 D17 -0.97105 -0.00014 0.03261 -0.06408 -0.03117 -1.00222 D18 1.15369 0.00016 0.03310 -0.06113 -0.02834 1.12535 D19 -3.09098 -0.00055 0.03517 -0.07048 -0.03541 -3.12640 D20 2.17882 -0.00066 0.03468 -0.08434 -0.04930 2.12952 D21 -1.97963 -0.00035 0.03516 -0.08140 -0.04647 -2.02610 D22 0.05888 -0.00106 0.03724 -0.09074 -0.05354 0.00534 D23 -0.00117 0.00003 -0.00050 0.00108 0.00061 -0.00057 D24 3.14026 -0.00010 -0.00078 0.00042 -0.00035 3.13990 D25 3.13366 0.00030 0.00112 -0.00403 -0.00286 3.13080 D26 -0.00809 0.00016 0.00085 -0.00470 -0.00382 -0.01192 D27 1.50909 0.00014 -0.01399 0.02208 0.00814 1.51723 D28 -2.71750 0.00024 -0.01226 0.02024 0.00796 -2.70954 D29 -0.57691 0.00034 -0.01359 0.02292 0.00914 -0.56777 D30 -1.62559 -0.00013 -0.01564 0.02733 0.01171 -1.61388 D31 0.43100 -0.00003 -0.01391 0.02549 0.01153 0.44253 D32 2.57159 0.00007 -0.01524 0.02817 0.01271 2.58431 D33 0.00609 0.00001 0.00086 -0.00339 -0.00254 0.00355 D34 -3.14045 -0.00003 0.00075 -0.00206 -0.00132 3.14142 D35 -3.13534 0.00015 0.00114 -0.00273 -0.00158 -3.13692 D36 0.00130 0.00010 0.00103 -0.00139 -0.00036 0.00095 D37 0.59321 -0.00019 -0.05030 0.09266 0.04276 0.63596 D38 -1.56248 -0.00060 -0.05113 0.09140 0.04019 -1.52229 D39 2.71906 -0.00084 -0.05059 0.08772 0.03750 2.75656 D40 0.96272 -0.00001 0.00330 -0.01755 -0.01382 0.94890 D41 -1.04829 0.00028 0.00151 -0.01263 -0.01103 -1.05932 D42 -1.14715 -0.00002 0.00297 -0.01634 -0.01318 -1.16033 D43 3.12503 0.00027 0.00118 -0.01142 -0.01039 3.11464 D44 3.12894 -0.00030 0.00239 -0.01713 -0.01450 3.11445 D45 1.11794 -0.00001 0.00060 -0.01220 -0.01171 1.10623 D46 -1.02662 0.00044 0.03019 -0.04119 -0.01173 -1.03836 D47 0.91920 0.00103 0.03207 -0.04153 -0.00956 0.90964 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085830 0.001800 NO RMS Displacement 0.018150 0.001200 NO Predicted change in Energy=-9.238996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525297 0.984814 0.095025 2 6 0 -0.460765 1.881199 0.024816 3 6 0 0.804206 1.535847 0.532538 4 6 0 0.996247 0.268721 1.106816 5 6 0 -0.083359 -0.631855 1.170269 6 6 0 -1.334958 -0.277461 0.670872 7 1 0 2.033903 2.859372 -0.654584 8 1 0 -2.500576 1.262216 -0.300200 9 1 0 -0.611262 2.859507 -0.430947 10 6 0 1.888368 2.569998 0.409098 11 6 0 2.312391 -0.147900 1.665708 12 1 0 0.061597 -1.615748 1.613218 13 1 0 -2.163516 -0.981651 0.724724 14 1 0 2.396593 0.173970 2.722658 15 1 0 1.657952 3.477533 1.008616 16 1 0 2.428055 -1.247329 1.667600 17 16 0 3.696995 0.606985 0.740878 18 8 0 3.166689 2.187976 0.914126 19 8 0 3.606029 0.151658 -0.645502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393435 0.000000 3 C 2.433441 1.406130 0.000000 4 C 2.809750 2.427693 1.404380 0.000000 5 C 2.418461 2.787461 2.427633 1.407343 0.000000 6 C 1.400416 2.416901 2.807711 2.433697 1.393375 7 H 4.091917 2.764377 2.161743 3.300111 4.472310 8 H 1.088267 2.156294 3.419051 3.898012 3.404809 9 H 2.150949 1.089705 2.164239 3.414817 3.877136 10 C 3.776845 2.478013 1.503368 2.564872 3.836529 11 C 4.298596 3.807908 2.528577 1.489351 2.493850 12 H 3.403830 3.876147 3.413486 2.163617 1.088697 13 H 2.161210 3.403695 3.896422 3.419581 2.155904 14 H 4.789900 4.284563 3.031012 2.140302 3.034704 15 H 4.145042 2.829330 2.173863 3.277800 4.466024 16 H 4.804627 4.564177 3.416331 2.159389 2.633125 17 S 5.275624 4.407191 3.045393 2.746338 4.001272 18 O 4.912561 3.747454 2.480365 2.903702 4.310437 19 O 5.251003 4.469839 3.339756 3.145677 4.185989 6 7 8 9 10 6 C 0.000000 7 H 4.790176 0.000000 8 H 2.161539 4.820581 0.000000 9 H 3.402691 2.654602 2.477487 0.000000 10 C 4.308872 1.111908 4.634246 2.652856 0.000000 11 C 3.782809 3.808543 5.386824 4.689159 3.024208 12 H 2.151603 5.390698 4.302159 4.965809 4.723078 13 H 1.088712 5.854424 2.489783 4.301112 5.397370 14 H 4.282300 4.329977 5.856980 5.119036 3.369244 15 H 4.813685 1.813752 4.890193 2.757468 1.111815 16 H 4.011780 4.734226 5.870389 5.523355 4.055500 17 S 5.109569 3.128329 6.318470 5.000811 2.689727 18 O 5.138324 2.048129 5.869371 4.066090 1.426569 19 O 5.131310 3.131036 6.216366 5.016376 3.148161 11 12 13 14 15 11 C 0.000000 12 H 2.687639 0.000000 13 H 4.649122 2.478433 0.000000 14 H 1.108077 3.144226 5.110949 0.000000 15 H 3.742169 5.371723 5.879502 3.794346 0.000000 16 H 1.105498 2.395582 4.694905 1.770375 4.832354 17 S 1.828193 4.349441 6.072036 2.409564 3.531208 18 O 2.598272 4.959702 6.204313 2.814259 1.987001 19 O 2.665507 4.559445 6.037348 3.578790 4.194349 16 17 18 19 16 H 0.000000 17 S 2.430536 0.000000 18 O 3.593692 1.676536 0.000000 19 O 2.948768 1.462070 2.602317 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 3.015479 0.512201 0.335021 2 6 0 1.886163 1.316444 0.195380 3 6 0 0.642282 0.755857 -0.144774 4 6 0 0.538130 -0.631670 -0.335046 5 6 0 1.682928 -1.436986 -0.188360 6 6 0 2.912618 -0.871005 0.141823 7 1 0 -0.663368 2.271270 0.674942 8 1 0 3.973707 0.956132 0.597796 9 1 0 1.969034 2.391341 0.354073 10 6 0 -0.516268 1.705572 -0.270936 11 6 0 -0.752213 -1.278388 -0.702388 12 1 0 1.606259 -2.513248 -0.333424 13 1 0 3.792121 -1.502978 0.253085 14 1 0 -0.881404 -1.272949 -1.802894 15 1 0 -0.368500 2.421856 -1.108334 16 1 0 -0.782254 -2.339348 -0.393217 17 16 0 -2.173196 -0.391681 0.030310 18 8 0 -1.770559 1.109716 -0.597752 19 8 0 -2.020586 -0.431882 1.483838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821650 0.7560952 0.6347026 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 343.8679132374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000953 0.000910 0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777924401045E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173681 -0.000362029 -0.000014029 2 6 -0.000105737 0.000102844 -0.000059798 3 6 -0.000922306 0.000628470 0.000426951 4 6 0.000732006 -0.000683641 0.000560487 5 6 -0.000182977 -0.000351113 0.000160906 6 6 -0.000113975 0.000213855 -0.000174283 7 1 0.000219972 -0.000017911 0.000057861 8 1 -0.000013762 0.000038866 0.000032014 9 1 -0.000023946 0.000042089 0.000024567 10 6 -0.000376646 0.000755240 -0.001043720 11 6 -0.000163594 -0.000510353 -0.000619373 12 1 -0.000023841 -0.000089083 -0.000086138 13 1 -0.000014162 -0.000036245 0.000006004 14 1 0.000137125 0.000131203 0.000222693 15 1 -0.000243005 -0.000153469 0.000000535 16 1 0.000032371 -0.000105163 -0.000172953 17 16 0.000028893 -0.003188624 0.001152421 18 8 0.001143336 0.002959508 -0.000399490 19 8 0.000063929 0.000625556 -0.000074654 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188624 RMS 0.000701932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628827 RMS 0.000419186 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6069D-01 4.1817D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01155 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21148 0.22000 0.22702 0.22967 Eigenvalues --- 0.24433 0.24701 0.31926 0.32501 0.32654 Eigenvalues --- 0.33169 0.33298 0.33801 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37181 0.39714 0.41564 Eigenvalues --- 0.42612 0.44729 0.45814 0.46176 0.54866 Eigenvalues --- 0.91975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56929060D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98101 -0.98101 Iteration 1 RMS(Cart)= 0.03848437 RMS(Int)= 0.00096759 Iteration 2 RMS(Cart)= 0.00116138 RMS(Int)= 0.00030777 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00029 -0.00062 0.00107 0.00050 2.63371 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00044 2.64597 R3 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R4 2.65720 0.00029 -0.00085 0.00162 0.00069 2.65789 R5 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R6 2.65389 0.00133 -0.00203 0.00240 0.00010 2.65399 R7 2.84095 0.00128 0.00350 0.00078 0.00397 2.84492 R8 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66185 R9 2.81447 -0.00014 -0.00589 0.00397 -0.00175 2.81271 R10 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R11 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R12 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R13 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R14 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10127 R15 2.69582 0.00131 0.00268 0.00100 0.00351 2.69934 R16 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R17 2.08909 0.00011 -0.00061 0.00146 0.00085 2.08993 R18 3.45478 -0.00019 -0.00234 -0.00300 -0.00507 3.44972 R19 3.16819 0.00263 0.00689 0.00766 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00005 0.00047 2.76338 A1 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A2 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A3 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A4 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A5 2.08644 -0.00006 -0.00006 -0.00046 -0.00043 2.08601 A6 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A7 2.08549 -0.00025 -0.00117 0.00063 -0.00034 2.08515 A8 2.03774 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A9 2.15991 0.00020 0.00372 0.00138 0.00380 2.16370 A10 2.08393 -0.00015 0.00042 -0.00153 -0.00104 2.08289 A11 2.12549 0.00034 0.00384 0.00298 0.00614 2.13163 A12 2.07372 -0.00019 -0.00428 -0.00147 -0.00515 2.06857 A13 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A14 2.08807 0.00005 -0.00013 0.00022 0.00016 2.08823 A15 2.08895 -0.00007 -0.00040 -0.00080 -0.00113 2.08783 A16 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A17 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A18 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A19 1.93046 0.00011 0.00138 -0.00247 -0.00086 1.92960 A20 1.94741 -0.00012 -0.00073 -0.00011 -0.00037 1.94703 A21 2.01854 -0.00016 -0.00427 -0.00046 -0.00630 2.01224 A22 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A23 1.86614 0.00013 0.00466 0.00065 0.00587 1.87201 A24 1.78585 -0.00002 -0.00266 0.00132 -0.00094 1.78491 A25 1.92180 0.00011 -0.00136 -0.00053 -0.00175 1.92005 A26 1.95120 -0.00003 -0.00278 0.00022 -0.00247 1.94873 A27 1.94330 0.00000 0.00395 0.00700 0.01056 1.95386 A28 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A29 1.88077 -0.00022 -0.00211 -0.00345 -0.00558 1.87519 A30 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A31 1.66850 0.00082 0.00401 0.00530 0.00862 1.67712 A32 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A33 1.95194 -0.00077 -0.00430 -0.01032 -0.01443 1.93751 A34 2.09369 -0.00079 -0.00888 -0.00619 -0.01610 2.07759 D1 -0.00572 -0.00005 0.00192 -0.00113 0.00078 -0.00493 D2 3.13346 -0.00005 -0.00436 0.00013 -0.00424 3.12923 D3 3.14075 -0.00003 0.00226 -0.00091 0.00135 -3.14109 D4 -0.00326 -0.00003 -0.00402 0.00035 -0.00367 -0.00693 D5 -0.00042 0.00001 0.00123 0.00374 0.00497 0.00456 D6 -3.13829 0.00004 0.00003 0.00246 0.00251 -3.13578 D7 3.13631 -0.00001 0.00089 0.00352 0.00441 3.14072 D8 -0.00156 0.00003 -0.00030 0.00224 0.00194 0.00038 D9 0.00867 0.00005 -0.00380 -0.00356 -0.00736 0.00130 D10 3.14085 -0.00019 -0.02082 -0.00806 -0.02889 3.11196 D11 -3.13051 0.00004 0.00249 -0.00482 -0.00234 -3.13285 D12 0.00167 -0.00020 -0.01453 -0.00933 -0.02386 -0.02219 D13 -0.00547 -0.00001 0.00253 0.00559 0.00813 0.00266 D14 -3.13652 -0.00020 0.00607 0.00717 0.01320 -3.12333 D15 -3.13695 0.00025 0.02077 0.01045 0.03140 -3.10556 D16 0.01518 0.00006 0.02431 0.01203 0.03647 0.05164 D17 -1.00222 -0.00017 -0.03058 -0.04033 -0.07112 -1.07334 D18 1.12535 -0.00010 -0.02780 -0.04020 -0.06785 1.05750 D19 -3.12640 -0.00032 -0.03474 -0.03888 -0.07360 3.08319 D20 2.12952 -0.00042 -0.04837 -0.04505 -0.09374 2.03578 D21 -2.02610 -0.00035 -0.04558 -0.04492 -0.09047 -2.11657 D22 0.00534 -0.00057 -0.05253 -0.04360 -0.09622 -0.09088 D23 -0.00057 -0.00003 0.00059 -0.00302 -0.00246 -0.00303 D24 3.13990 -0.00010 -0.00035 -0.00547 -0.00586 3.13405 D25 3.13080 0.00016 -0.00281 -0.00453 -0.00728 3.12352 D26 -0.01192 0.00009 -0.00375 -0.00698 -0.01067 -0.02259 D27 1.51723 0.00012 0.00798 0.02018 0.02824 1.54547 D28 -2.70954 0.00026 0.00781 0.01987 0.02784 -2.68170 D29 -0.56777 0.00032 0.00897 0.02035 0.02960 -0.53817 D30 -1.61388 -0.00008 0.01149 0.02175 0.03324 -1.58064 D31 0.44253 0.00006 0.01131 0.02144 0.03285 0.47538 D32 2.58431 0.00012 0.01247 0.02193 0.03460 2.61891 D33 0.00355 0.00003 -0.00249 -0.00167 -0.00414 -0.00059 D34 3.14142 0.00000 -0.00129 -0.00038 -0.00167 3.13975 D35 -3.13692 0.00010 -0.00155 0.00078 -0.00074 -3.13766 D36 0.00095 0.00007 -0.00035 0.00207 0.00172 0.00267 D37 0.63596 -0.00027 0.04194 0.03566 0.07716 0.71312 D38 -1.52229 -0.00041 0.03943 0.03869 0.07805 -1.44424 D39 2.75656 -0.00051 0.03678 0.03618 0.07261 2.82917 D40 0.94890 -0.00023 -0.01356 -0.02194 -0.03554 0.91336 D41 -1.05932 0.00023 -0.01082 -0.01313 -0.02394 -1.08326 D42 -1.16033 -0.00023 -0.01293 -0.02330 -0.03615 -1.19648 D43 3.11464 0.00024 -0.01019 -0.01449 -0.02455 3.09009 D44 3.11445 -0.00023 -0.01422 -0.01944 -0.03367 3.08077 D45 1.10623 0.00023 -0.01149 -0.01063 -0.02208 1.08415 D46 -1.03836 0.00033 -0.01151 -0.00543 -0.01653 -1.05488 D47 0.90964 0.00071 -0.00938 -0.00462 -0.01397 0.89567 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179197 0.001800 NO RMS Displacement 0.038397 0.001200 NO Predicted change in Energy=-1.000363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.534662 0.993529 0.116713 2 6 0 -0.469559 1.889740 0.047695 3 6 0 0.800863 1.537645 0.537892 4 6 0 0.995862 0.266263 1.101804 5 6 0 -0.085088 -0.634801 1.163054 6 6 0 -1.339911 -0.275766 0.674815 7 1 0 2.067837 2.782385 -0.697242 8 1 0 -2.513182 1.276824 -0.266253 9 1 0 -0.622644 2.872421 -0.398025 10 6 0 1.891049 2.563654 0.379062 11 6 0 2.308673 -0.159803 1.658937 12 1 0 0.062284 -1.624395 1.592814 13 1 0 -2.167809 -0.981094 0.725848 14 1 0 2.378268 0.126880 2.728458 15 1 0 1.645243 3.507090 0.913789 16 1 0 2.429991 -1.258490 1.623111 17 16 0 3.707034 0.628005 0.789203 18 8 0 3.150682 2.209398 0.951977 19 8 0 3.664359 0.198366 -0.607922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393701 0.000000 3 C 2.434775 1.406497 0.000000 4 C 2.811205 2.427814 1.404433 0.000000 5 C 2.418172 2.786601 2.428015 1.408588 0.000000 6 C 1.400184 2.416652 2.808935 2.435559 1.393508 7 H 4.103722 2.791079 2.163367 3.273617 4.446678 8 H 1.088311 2.156531 3.420171 3.899513 3.404830 9 H 2.151039 1.089846 2.164241 3.414836 3.876408 10 C 3.777515 2.477183 1.505466 2.569382 3.840556 11 C 4.298821 3.809895 2.532107 1.488423 2.490304 12 H 3.403328 3.875487 3.414214 2.165005 1.088903 13 H 2.161262 3.403767 3.897741 3.421411 2.156107 14 H 4.783651 4.290021 3.045824 2.139270 3.016417 15 H 4.130994 2.799701 2.175543 3.310589 4.495712 16 H 4.802010 4.560776 3.413229 2.157164 2.631779 17 S 5.297285 4.425577 3.055558 2.753004 4.014303 18 O 4.912073 3.745137 2.478784 2.905421 4.313262 19 O 5.309162 4.514405 3.362465 3.169960 4.229524 6 7 8 9 10 6 C 0.000000 7 H 4.779913 0.000000 8 H 2.161646 4.841302 0.000000 9 H 3.402431 2.708565 2.477383 0.000000 10 C 4.311482 1.112442 4.633532 2.649123 0.000000 11 C 3.780755 3.777043 5.387072 4.692344 3.038044 12 H 2.151203 5.355960 4.301887 4.965272 4.728354 13 H 1.088810 5.842059 2.490329 4.301186 5.399984 14 H 4.266665 4.345514 5.849526 5.130142 3.419782 15 H 4.824753 1.816372 4.864060 2.695732 1.111946 16 H 4.009635 4.673742 5.867919 5.519782 4.055478 17 S 5.128502 3.088339 6.342400 5.019265 2.685657 18 O 5.139872 2.054456 5.867976 4.062031 1.428427 19 O 5.187767 3.038752 6.280273 5.056978 3.116626 11 12 13 14 15 11 C 0.000000 12 H 2.682474 0.000000 13 H 4.645865 2.477657 0.000000 14 H 1.109461 3.117761 5.089683 0.000000 15 H 3.800195 5.412852 5.892238 3.905914 0.000000 16 H 1.105946 2.396005 4.692738 1.773053 4.881569 17 S 1.825511 4.359277 6.091551 2.403633 3.543393 18 O 2.611874 4.964559 6.206184 2.844185 1.987916 19 O 2.665487 4.597895 6.097889 3.576390 4.164143 16 17 18 19 16 H 0.000000 17 S 2.425924 0.000000 18 O 3.605006 1.684288 0.000000 19 O 2.936597 1.462316 2.596421 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 3.028710 0.516061 0.313442 2 6 0 1.897301 1.317759 0.173452 3 6 0 0.648282 0.752301 -0.140303 4 6 0 0.542690 -0.637530 -0.312503 5 6 0 1.690453 -1.440540 -0.164401 6 6 0 2.923329 -0.870101 0.146208 7 1 0 -0.685759 2.205700 0.747460 8 1 0 3.989901 0.964702 0.556859 9 1 0 1.981496 2.394972 0.315890 10 6 0 -0.516453 1.701936 -0.229824 11 6 0 -0.744182 -1.295763 -0.667599 12 1 0 1.612864 -2.519407 -0.289846 13 1 0 3.803520 -1.500834 0.259989 14 1 0 -0.860600 -1.331751 -1.770348 15 1 0 -0.358889 2.468405 -1.019839 16 1 0 -0.776572 -2.344247 -0.317245 17 16 0 -2.180944 -0.392592 0.005074 18 8 0 -1.756419 1.111569 -0.622705 19 8 0 -2.072536 -0.401671 1.463338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0972803 0.7513068 0.6292334 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 343.6229004311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003358 0.002075 0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168777507E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086339 0.000066944 0.000045285 2 6 -0.000128538 -0.000191984 -0.000224259 3 6 -0.000338100 0.000733905 -0.000931368 4 6 -0.000663704 -0.000544406 0.000396349 5 6 0.000061972 0.000123710 -0.000053155 6 6 0.000114952 0.000130331 0.000217119 7 1 0.000025507 -0.000131210 0.000509273 8 1 0.000019096 0.000022942 0.000035516 9 1 -0.000062609 0.000014880 0.000138800 10 6 0.000259896 -0.000383142 0.000542654 11 6 0.000655337 0.000038344 -0.000025255 12 1 0.000005192 0.000101838 -0.000007754 13 1 0.000047541 -0.000016045 -0.000038235 14 1 -0.000159848 -0.000193231 -0.000040562 15 1 0.000106833 -0.000267783 -0.000239299 16 1 0.000046458 -0.000162407 -0.000024606 17 16 0.000121464 -0.000727814 0.000772755 18 8 -0.000192588 0.001079718 -0.000809391 19 8 -0.000005199 0.000305410 -0.000263869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079718 RMS 0.000357514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609349 RMS 0.000185417 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.3843D-01 8.2602D-01 Trust test= 1.24D+00 RLast= 2.75D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00686 0.01244 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05717 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14760 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19672 0.21356 0.22000 0.22727 0.23093 Eigenvalues --- 0.24524 0.24666 0.31767 0.32506 0.32752 Eigenvalues --- 0.33173 0.33443 0.34836 0.34887 0.34939 Eigenvalues --- 0.35006 0.35045 0.38011 0.41481 0.41539 Eigenvalues --- 0.42808 0.44537 0.45834 0.46288 0.55650 Eigenvalues --- 0.92016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.11009734D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33424 -0.35024 0.01601 Iteration 1 RMS(Cart)= 0.03534715 RMS(Int)= 0.00087816 Iteration 2 RMS(Cart)= 0.00103227 RMS(Int)= 0.00027511 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R2 2.64597 0.00000 -0.00011 -0.00022 -0.00021 2.64576 R3 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R4 2.65789 0.00002 0.00025 -0.00035 -0.00018 2.65772 R5 2.05951 -0.00003 0.00009 -0.00013 -0.00004 2.05947 R6 2.65399 0.00061 0.00007 -0.00083 -0.00097 2.65303 R7 2.84492 -0.00002 0.00127 -0.00061 0.00042 2.84534 R8 2.66185 -0.00035 0.00080 -0.00141 -0.00066 2.66119 R9 2.81271 0.00060 -0.00049 0.00126 0.00093 2.81364 R10 2.63335 -0.00014 0.00011 -0.00103 -0.00084 2.63250 R11 2.05773 -0.00009 0.00013 -0.00034 -0.00021 2.05752 R12 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R13 2.10221 -0.00051 0.00030 -0.00054 -0.00024 2.10198 R14 2.10127 -0.00037 0.00008 -0.00051 -0.00042 2.10085 R15 2.69934 -0.00042 0.00113 -0.00295 -0.00199 2.69735 R16 2.09658 -0.00010 0.00086 0.00025 0.00111 2.09769 R17 2.08993 0.00017 0.00029 0.00084 0.00113 2.09107 R18 3.44972 0.00004 -0.00166 -0.00139 -0.00283 3.44688 R19 3.18284 0.00049 0.00478 0.00247 0.00730 3.19015 R20 2.76338 0.00016 0.00015 0.00074 0.00089 2.76427 A1 2.09021 0.00004 -0.00013 -0.00019 -0.00030 2.08991 A2 2.09707 -0.00004 -0.00003 0.00006 0.00002 2.09709 A3 2.09589 0.00000 0.00016 0.00014 0.00029 2.09617 A4 2.10837 -0.00008 0.00036 -0.00047 -0.00030 2.10808 A5 2.08601 0.00001 -0.00014 0.00015 0.00010 2.08611 A6 2.08878 0.00007 -0.00023 0.00034 0.00020 2.08898 A7 2.08515 -0.00003 -0.00010 0.00062 0.00073 2.08588 A8 2.03388 0.00036 -0.00125 0.00046 -0.00004 2.03385 A9 2.16370 -0.00033 0.00121 -0.00106 -0.00090 2.16280 A10 2.08289 -0.00006 -0.00036 -0.00038 -0.00070 2.08219 A11 2.13163 -0.00003 0.00199 0.00230 0.00370 2.13533 A12 2.06857 0.00009 -0.00165 -0.00195 -0.00306 2.06550 A13 2.10712 0.00000 0.00031 0.00021 0.00038 2.10750 A14 2.08823 -0.00003 0.00006 -0.00033 -0.00021 2.08802 A15 2.08783 0.00003 -0.00037 0.00013 -0.00017 2.08766 A16 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A17 2.09458 -0.00004 0.00010 0.00003 0.00011 2.09469 A18 2.09598 -0.00009 0.00000 -0.00025 -0.00027 2.09571 A19 1.92960 -0.00013 -0.00031 -0.00244 -0.00251 1.92709 A20 1.94703 -0.00002 -0.00011 0.00319 0.00349 1.95052 A21 2.01224 0.00056 -0.00204 -0.00370 -0.00715 2.00509 A22 1.91089 0.00001 0.00105 -0.00023 0.00073 1.91163 A23 1.87201 -0.00021 0.00188 0.00456 0.00691 1.87892 A24 1.78491 -0.00024 -0.00027 -0.00110 -0.00096 1.78394 A25 1.92005 -0.00010 -0.00056 -0.00340 -0.00385 1.91620 A26 1.94873 0.00000 -0.00078 -0.00234 -0.00301 1.94572 A27 1.95386 0.00003 0.00347 0.00661 0.00966 1.96352 A28 1.85568 -0.00004 0.00058 -0.00070 -0.00018 1.85551 A29 1.87519 0.00004 -0.00183 0.00075 -0.00104 1.87415 A30 1.90632 0.00006 -0.00107 -0.00119 -0.00205 1.90427 A31 1.67712 0.00015 0.00282 -0.00103 0.00113 1.67825 A32 1.88183 0.00014 0.00071 0.00070 0.00133 1.88316 A33 1.93751 -0.00040 -0.00475 -0.00606 -0.01064 1.92687 A34 2.07759 -0.00015 -0.00523 -0.01110 -0.01735 2.06024 D1 -0.00493 -0.00006 0.00023 0.00001 0.00022 -0.00472 D2 3.12923 0.00008 -0.00134 0.00277 0.00140 3.13062 D3 -3.14109 -0.00007 0.00041 -0.00128 -0.00087 3.14123 D4 -0.00693 0.00007 -0.00116 0.00149 0.00031 -0.00662 D5 0.00456 0.00000 0.00164 -0.00005 0.00160 0.00616 D6 -3.13578 0.00004 0.00084 0.00064 0.00149 -3.13429 D7 3.14072 0.00001 0.00146 0.00123 0.00268 -3.13979 D8 0.00038 0.00005 0.00065 0.00192 0.00257 0.00295 D9 0.00130 0.00006 -0.00240 -0.00067 -0.00306 -0.00176 D10 3.11196 0.00011 -0.00932 -0.00018 -0.00955 3.10240 D11 -3.13285 -0.00008 -0.00082 -0.00343 -0.00424 -3.13709 D12 -0.02219 -0.00003 -0.00774 -0.00295 -0.01074 -0.03293 D13 0.00266 0.00001 0.00268 0.00136 0.00405 0.00671 D14 -3.12333 -0.00004 0.00431 0.00423 0.00852 -3.11480 D15 -3.10556 -0.00006 0.01016 0.00081 0.01103 -3.09453 D16 0.05164 -0.00010 0.01179 0.00367 0.01550 0.06715 D17 -1.07334 -0.00009 -0.02327 -0.04629 -0.06974 -1.14308 D18 1.05750 -0.00018 -0.02222 -0.04609 -0.06816 0.98934 D19 3.08319 -0.00013 -0.02403 -0.04769 -0.07170 3.01149 D20 2.03578 -0.00003 -0.03054 -0.04574 -0.07652 1.95926 D21 -2.11657 -0.00012 -0.02949 -0.04554 -0.07494 -2.19151 D22 -0.09088 -0.00007 -0.03130 -0.04715 -0.07848 -0.16936 D23 -0.00303 -0.00007 -0.00083 -0.00142 -0.00228 -0.00531 D24 3.13405 -0.00001 -0.00195 0.00005 -0.00192 3.13213 D25 3.12352 -0.00003 -0.00239 -0.00415 -0.00651 3.11701 D26 -0.02259 0.00003 -0.00351 -0.00267 -0.00615 -0.02874 D27 1.54547 0.00022 0.00931 0.03017 0.03950 1.58496 D28 -2.68170 0.00010 0.00918 0.02568 0.03497 -2.64673 D29 -0.53817 0.00021 0.00975 0.02724 0.03716 -0.50101 D30 -1.58064 0.00018 0.01092 0.03300 0.04391 -1.53674 D31 0.47538 0.00006 0.01079 0.02850 0.03938 0.51476 D32 2.61891 0.00017 0.01136 0.03007 0.04157 2.66048 D33 -0.00059 0.00007 -0.00134 0.00077 -0.00056 -0.00115 D34 3.13975 0.00003 -0.00054 0.00008 -0.00045 3.13930 D35 -3.13766 0.00001 -0.00022 -0.00071 -0.00092 -3.13859 D36 0.00267 -0.00003 0.00058 -0.00139 -0.00081 0.00186 D37 0.71312 -0.00010 0.02511 0.05324 0.07803 0.79115 D38 -1.44424 -0.00016 0.02544 0.05543 0.08088 -1.36335 D39 2.82917 0.00002 0.02367 0.05442 0.07781 2.90698 D40 0.91336 -0.00021 -0.01166 -0.01789 -0.02963 0.88373 D41 -1.08326 0.00012 -0.00783 -0.01110 -0.01890 -1.10216 D42 -1.19648 -0.00014 -0.01187 -0.01819 -0.03005 -1.22652 D43 3.09009 0.00020 -0.00804 -0.01140 -0.01933 3.07076 D44 3.08077 -0.00014 -0.01102 -0.01716 -0.02825 3.05252 D45 1.08415 0.00019 -0.00719 -0.01037 -0.01752 1.06663 D46 -1.05488 0.00023 -0.00534 -0.02122 -0.02608 -1.08096 D47 0.89567 0.00035 -0.00451 -0.02254 -0.02694 0.86873 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.156672 0.001800 NO RMS Displacement 0.035335 0.001200 NO Predicted change in Energy=-2.737487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542054 1.000850 0.133591 2 6 0 -0.475145 1.893774 0.057911 3 6 0 0.798711 1.535236 0.534051 4 6 0 0.994882 0.262754 1.093789 5 6 0 -0.087892 -0.635182 1.160528 6 6 0 -1.345482 -0.271175 0.684520 7 1 0 2.106284 2.711298 -0.722864 8 1 0 -2.523540 1.289114 -0.237666 9 1 0 -0.629678 2.879269 -0.380992 10 6 0 1.893817 2.553405 0.357497 11 6 0 2.307532 -0.170336 1.647194 12 1 0 0.060290 -1.626620 1.585452 13 1 0 -2.174390 -0.974864 0.739628 14 1 0 2.359967 0.077510 2.727950 15 1 0 1.633376 3.525002 0.830882 16 1 0 2.436608 -1.266830 1.573158 17 16 0 3.715345 0.653051 0.830425 18 8 0 3.126854 2.226421 0.997886 19 8 0 3.713806 0.255174 -0.577211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.434156 1.406403 0.000000 4 C 2.811193 2.427807 1.403923 0.000000 5 C 2.417806 2.785920 2.426778 1.408241 0.000000 6 C 1.400075 2.416015 2.807726 2.435136 1.393061 7 H 4.119407 2.818107 2.161644 3.245121 4.422725 8 H 1.088230 2.156132 3.419573 3.899421 3.404445 9 H 2.150740 1.089824 2.164261 3.414721 3.875716 10 C 3.777005 2.477266 1.505688 2.568519 3.839155 11 C 4.299067 3.811779 2.534680 1.488917 2.488168 12 H 3.402793 3.874693 3.412923 2.164470 1.088791 13 H 2.161151 3.403124 3.896434 3.420733 2.155462 14 H 4.775879 4.297183 3.061973 2.137348 2.992784 15 H 4.115934 2.775653 2.178059 3.334524 4.514262 16 H 4.800465 4.556720 3.407935 2.155921 2.634832 17 S 5.314770 4.438060 3.061510 2.760908 4.029035 18 O 4.903849 3.737460 2.472474 2.900085 4.306950 19 O 5.355869 4.542653 3.372127 3.191370 4.273801 6 7 8 9 10 6 C 0.000000 7 H 4.773946 0.000000 8 H 2.161655 4.867576 0.000000 9 H 3.401909 2.762350 2.477065 0.000000 10 C 4.310250 1.112318 4.633109 2.649449 0.000000 11 C 3.779076 3.736508 5.387202 4.694766 3.041914 12 H 2.150605 5.322776 4.301330 4.964472 4.726764 13 H 1.088717 5.835310 2.490503 4.300728 5.398612 14 H 4.245885 4.348484 5.840506 5.143282 3.459249 15 H 4.827626 1.816558 4.839519 2.647079 1.111721 16 H 4.010637 4.605033 5.866430 5.514612 4.045571 17 S 5.146596 3.039435 6.361532 5.030189 2.674504 18 O 5.132054 2.058555 5.859360 4.054510 1.427374 19 O 5.240744 2.939029 6.331573 5.078408 3.076996 11 12 13 14 15 11 C 0.000000 12 H 2.678557 0.000000 13 H 4.643120 2.476691 0.000000 14 H 1.110050 3.081862 5.061750 0.000000 15 H 3.844004 5.439042 5.895439 4.001500 0.000000 16 H 1.106545 2.403432 4.694818 1.773885 4.915059 17 S 1.824011 4.373373 6.111247 2.401853 3.547210 18 O 2.614830 4.959332 6.198235 2.863400 1.986121 19 O 2.665829 4.643968 6.157752 3.576106 4.123432 16 17 18 19 16 H 0.000000 17 S 2.423379 0.000000 18 O 3.606963 1.688153 0.000000 19 O 2.927766 1.462787 2.590610 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 3.038143 0.523451 0.293731 2 6 0 1.902729 1.319883 0.160064 3 6 0 0.651443 0.746705 -0.129280 4 6 0 0.547857 -0.644481 -0.286977 5 6 0 1.699724 -1.441934 -0.144088 6 6 0 2.934346 -0.864757 0.144344 7 1 0 -0.717035 2.140731 0.796282 8 1 0 4.001350 0.977819 0.517398 9 1 0 1.985687 2.399077 0.287235 10 6 0 -0.519924 1.689999 -0.201335 11 6 0 -0.737834 -1.314129 -0.626744 12 1 0 1.623948 -2.522254 -0.256486 13 1 0 3.817403 -1.491939 0.254599 14 1 0 -0.838486 -1.397212 -1.729094 15 1 0 -0.353713 2.497160 -0.947518 16 1 0 -0.773006 -2.347527 -0.232671 17 16 0 -2.188031 -0.392240 -0.015134 18 8 0 -1.737395 1.101897 -0.658827 19 8 0 -2.117172 -0.360450 1.445590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1171648 0.7473009 0.6255658 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 343.5816960771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005051 0.001907 0.000164 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779481337080E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223188 0.000013972 0.000052955 2 6 -0.000030543 0.000008758 -0.000218889 3 6 -0.000403634 0.001112971 -0.001206804 4 6 -0.000165907 -0.000451421 0.000431250 5 6 0.000024450 -0.000271148 0.000171194 6 6 -0.000271510 0.000036074 0.000072901 7 1 0.000023655 0.000057870 0.000341298 8 1 -0.000035591 -0.000004129 -0.000010276 9 1 -0.000021003 0.000011113 0.000073912 10 6 -0.000113248 -0.000047750 0.000742890 11 6 0.000653707 -0.000213645 0.000145443 12 1 -0.000013450 0.000005060 0.000056026 13 1 -0.000037379 -0.000035836 -0.000031280 14 1 -0.000098315 -0.000235676 -0.000151617 15 1 0.000044024 -0.000251251 -0.000248339 16 1 0.000046632 -0.000089761 -0.000015058 17 16 0.000165734 -0.000187530 0.000971495 18 8 0.000438076 0.000401889 -0.000822390 19 8 0.000017490 0.000140440 -0.000354712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206804 RMS 0.000354523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114721 RMS 0.000208788 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.13D-05 DEPred=-2.74D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 7.3735D-01 7.7603D-01 Trust test= 1.14D+00 RLast= 2.59D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00288 0.01262 0.01616 0.01747 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02137 Eigenvalues --- 0.02572 0.04121 0.05193 0.05965 0.06788 Eigenvalues --- 0.07141 0.10135 0.10866 0.12079 0.12279 Eigenvalues --- 0.14652 0.15990 0.16001 0.16003 0.16014 Eigenvalues --- 0.19479 0.21383 0.22000 0.22749 0.23115 Eigenvalues --- 0.24307 0.24687 0.31287 0.32533 0.32771 Eigenvalues --- 0.33193 0.33633 0.34828 0.34916 0.34966 Eigenvalues --- 0.35006 0.35083 0.38116 0.40869 0.41603 Eigenvalues --- 0.42768 0.44354 0.45835 0.46363 0.57285 Eigenvalues --- 0.92124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.33950068D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57560 1.09416 -0.91945 0.24968 Iteration 1 RMS(Cart)= 0.01344412 RMS(Int)= 0.00026896 Iteration 2 RMS(Cart)= 0.00012557 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 0.00030 0.00080 -0.00090 -0.00005 2.63294 R2 2.64576 0.00020 0.00030 -0.00129 -0.00087 2.64489 R3 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05639 R4 2.65772 0.00022 0.00076 -0.00090 -0.00021 2.65751 R5 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R6 2.65303 0.00111 0.00100 0.00009 0.00088 2.65391 R7 2.84534 0.00018 0.00159 -0.00018 0.00121 2.84655 R8 2.66119 0.00031 0.00206 -0.00249 -0.00048 2.66071 R9 2.81364 0.00082 -0.00007 -0.00110 -0.00108 2.81257 R10 2.63250 0.00037 0.00092 -0.00132 -0.00033 2.63217 R11 2.05752 0.00002 0.00037 -0.00051 -0.00014 2.05738 R12 2.05738 0.00005 0.00025 -0.00026 -0.00001 2.05736 R13 2.10198 -0.00032 0.00022 -0.00100 -0.00077 2.10120 R14 2.10085 -0.00034 0.00031 -0.00091 -0.00060 2.10025 R15 2.69735 0.00020 0.00251 -0.00133 0.00108 2.69843 R16 2.09769 -0.00020 0.00111 -0.00024 0.00087 2.09856 R17 2.09107 0.00010 0.00024 0.00084 0.00108 2.09215 R18 3.44688 0.00016 -0.00160 -0.00186 -0.00329 3.44359 R19 3.19015 0.00019 0.00496 0.00105 0.00607 3.19622 R20 2.76427 0.00030 -0.00017 0.00001 -0.00016 2.76411 A1 2.08991 0.00009 -0.00009 -0.00005 -0.00012 2.08979 A2 2.09709 -0.00003 -0.00014 -0.00012 -0.00027 2.09682 A3 2.09617 -0.00006 0.00022 0.00018 0.00039 2.09657 A4 2.10808 0.00002 0.00065 -0.00012 0.00035 2.10843 A5 2.08611 -0.00001 -0.00032 -0.00017 -0.00040 2.08571 A6 2.08898 0.00000 -0.00035 0.00031 0.00005 2.08904 A7 2.08588 -0.00008 -0.00024 -0.00037 -0.00044 2.08544 A8 2.03385 0.00054 -0.00192 0.00098 -0.00025 2.03360 A9 2.16280 -0.00046 0.00198 -0.00032 0.00071 2.16352 A10 2.08219 -0.00011 -0.00051 0.00020 -0.00025 2.08193 A11 2.13533 0.00004 0.00156 0.00129 0.00225 2.13758 A12 2.06550 0.00007 -0.00106 -0.00151 -0.00203 2.06347 A13 2.10750 -0.00002 0.00034 0.00011 0.00031 2.10781 A14 2.08802 0.00001 0.00023 -0.00026 0.00004 2.08806 A15 2.08766 0.00001 -0.00058 0.00016 -0.00035 2.08730 A16 2.09279 0.00009 -0.00015 0.00024 0.00013 2.09291 A17 2.09469 -0.00006 0.00012 0.00018 0.00028 2.09497 A18 2.09571 -0.00003 0.00003 -0.00042 -0.00040 2.09530 A19 1.92709 -0.00006 0.00014 -0.00045 -0.00013 1.92696 A20 1.95052 -0.00002 -0.00154 -0.00122 -0.00239 1.94813 A21 2.00509 0.00042 -0.00010 0.00541 0.00412 2.00922 A22 1.91163 -0.00006 0.00139 -0.00040 0.00091 1.91253 A23 1.87892 -0.00022 -0.00019 -0.00312 -0.00291 1.87601 A24 1.78394 -0.00008 0.00046 -0.00042 0.00037 1.78432 A25 1.91620 -0.00010 0.00081 -0.00220 -0.00126 1.91494 A26 1.94572 0.00004 0.00033 -0.00285 -0.00238 1.94334 A27 1.96352 0.00007 0.00197 0.00536 0.00687 1.97040 A28 1.85551 -0.00005 0.00080 -0.00077 -0.00003 1.85547 A29 1.87415 0.00000 -0.00276 0.00224 -0.00048 1.87367 A30 1.90427 0.00004 -0.00132 -0.00195 -0.00305 1.90122 A31 1.67825 0.00015 0.00427 0.00730 0.01093 1.68918 A32 1.88316 0.00004 0.00058 0.00094 0.00154 1.88470 A33 1.92687 -0.00031 -0.00405 -0.00708 -0.01098 1.91589 A34 2.06024 0.00014 -0.00116 0.00275 0.00075 2.06099 D1 -0.00472 -0.00005 -0.00006 -0.00101 -0.00109 -0.00581 D2 3.13062 0.00006 -0.00232 0.00287 0.00052 3.13114 D3 3.14123 -0.00004 0.00069 -0.00275 -0.00205 3.13917 D4 -0.00662 0.00006 -0.00157 0.00114 -0.00044 -0.00706 D5 0.00616 -0.00001 0.00234 -0.00144 0.00091 0.00707 D6 -3.13429 0.00002 0.00104 -0.00006 0.00100 -3.13330 D7 -3.13979 -0.00001 0.00159 0.00029 0.00187 -3.13792 D8 0.00295 0.00002 0.00029 0.00167 0.00195 0.00490 D9 -0.00176 0.00006 -0.00266 0.00200 -0.00066 -0.00242 D10 3.10240 0.00012 -0.00999 0.01019 0.00012 3.10253 D11 -3.13709 -0.00005 -0.00040 -0.00189 -0.00227 -3.13936 D12 -0.03293 0.00002 -0.00773 0.00629 -0.00149 -0.03442 D13 0.00671 -0.00001 0.00308 -0.00054 0.00255 0.00926 D14 -3.11480 -0.00001 0.00368 0.00062 0.00428 -3.11052 D15 -3.09453 -0.00011 0.01106 -0.00940 0.00174 -3.09279 D16 0.06715 -0.00010 0.01166 -0.00823 0.00347 0.07061 D17 -1.14308 -0.00003 -0.01025 -0.00418 -0.01459 -1.15767 D18 0.98934 -0.00017 -0.00944 -0.00586 -0.01518 0.97416 D19 3.01149 0.00000 -0.01002 -0.00365 -0.01365 2.99784 D20 1.95926 0.00005 -0.01800 0.00440 -0.01380 1.94545 D21 -2.19151 -0.00008 -0.01719 0.00273 -0.01439 -2.20590 D22 -0.16936 0.00008 -0.01777 0.00493 -0.01286 -0.18221 D23 -0.00531 -0.00004 -0.00083 -0.00191 -0.00276 -0.00807 D24 3.13213 0.00003 -0.00302 0.00009 -0.00295 3.12918 D25 3.11701 -0.00005 -0.00140 -0.00299 -0.00437 3.11264 D26 -0.02874 0.00002 -0.00358 -0.00100 -0.00456 -0.03329 D27 1.58496 0.00017 0.00012 0.01962 0.01975 1.60471 D28 -2.64673 0.00006 0.00182 0.01553 0.01747 -2.62926 D29 -0.50101 0.00019 0.00177 0.01480 0.01675 -0.48426 D30 -1.53674 0.00018 0.00071 0.02075 0.02144 -1.51529 D31 0.51476 0.00007 0.00241 0.01667 0.01916 0.53392 D32 2.66048 0.00020 0.00236 0.01594 0.01844 2.67892 D33 -0.00115 0.00005 -0.00190 0.00291 0.00103 -0.00012 D34 3.13930 0.00002 -0.00060 0.00153 0.00094 3.14024 D35 -3.13859 -0.00001 0.00029 0.00092 0.00121 -3.13738 D36 0.00186 -0.00004 0.00159 -0.00046 0.00113 0.00299 D37 0.79115 -0.00017 0.00789 -0.01249 -0.00491 0.78623 D38 -1.36335 -0.00021 0.00791 -0.01323 -0.00534 -1.36869 D39 2.90698 -0.00002 0.00625 -0.01137 -0.00539 2.90159 D40 0.88373 -0.00026 -0.00778 -0.01657 -0.02442 0.85931 D41 -1.10216 0.00001 -0.00526 -0.01208 -0.01733 -1.11949 D42 -1.22652 -0.00017 -0.00817 -0.01863 -0.02676 -1.25328 D43 3.07076 0.00010 -0.00565 -0.01414 -0.01967 3.05110 D44 3.05252 -0.00013 -0.00695 -0.01792 -0.02493 3.02759 D45 1.06663 0.00014 -0.00442 -0.01343 -0.01784 1.04879 D46 -1.08096 0.00026 0.00293 0.01845 0.02180 -1.05916 D47 0.86873 0.00029 0.00447 0.02085 0.02534 0.89408 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.065145 0.001800 NO RMS Displacement 0.013431 0.001200 NO Predicted change in Energy=-4.135088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545839 1.003354 0.140646 2 6 0 -0.477925 1.894589 0.059902 3 6 0 0.797662 1.534570 0.529928 4 6 0 0.994229 0.261665 1.089728 5 6 0 -0.089145 -0.634936 1.159276 6 6 0 -1.348269 -0.268957 0.689388 7 1 0 2.110912 2.698407 -0.732701 8 1 0 -2.528914 1.294069 -0.224349 9 1 0 -0.633753 2.880757 -0.377038 10 6 0 1.893358 2.552082 0.347854 11 6 0 2.305509 -0.174409 1.642503 12 1 0 0.059603 -1.627358 1.581503 13 1 0 -2.177521 -0.971967 0.747756 14 1 0 2.349348 0.054884 2.728199 15 1 0 1.627338 3.527384 0.809633 16 1 0 2.437420 -1.269782 1.550478 17 16 0 3.720346 0.659842 0.853244 18 8 0 3.126652 2.237225 0.995065 19 8 0 3.748279 0.266433 -0.555284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393291 0.000000 3 C 2.434282 1.406293 0.000000 4 C 2.811193 2.427801 1.404386 0.000000 5 C 2.417346 2.785367 2.426780 1.407987 0.000000 6 C 1.399617 2.415509 2.807696 2.434980 1.392885 7 H 4.124047 2.824255 2.161799 3.241287 4.419389 8 H 1.088197 2.155917 3.419485 3.899383 3.404108 9 H 2.150474 1.089829 2.164199 3.414875 3.875172 10 C 3.777508 2.477538 1.506331 2.569985 3.840027 11 C 4.298323 3.812202 2.536145 1.488347 2.485953 12 H 3.402082 3.874057 3.412964 2.164203 1.088716 13 H 2.160903 3.402781 3.896394 3.420349 2.155053 14 H 4.771531 4.300906 3.070764 2.136281 2.980540 15 H 4.109419 2.767715 2.176673 3.338293 4.515913 16 H 4.798033 4.553492 3.405101 2.154163 2.634312 17 S 5.325270 4.447411 3.067859 2.765174 4.035137 18 O 4.907610 3.739639 2.476746 2.908441 4.314815 19 O 5.390274 4.570574 3.389985 3.207941 4.298606 6 7 8 9 10 6 C 0.000000 7 H 4.774255 0.000000 8 H 2.161455 4.874276 0.000000 9 H 3.401249 2.773613 2.476394 0.000000 10 C 4.310806 1.111908 4.633195 2.649488 0.000000 11 C 3.777229 3.732631 5.386391 4.695940 3.046266 12 H 2.150169 5.317485 4.300727 4.963842 4.727818 13 H 1.088710 5.835585 2.490659 4.300217 5.399157 14 H 4.234855 4.361524 5.835286 5.150432 3.479938 15 H 4.825029 1.816546 4.830243 2.634169 1.111405 16 H 4.009310 4.589775 5.864112 5.511297 4.043383 17 S 5.155616 3.043229 6.373123 5.040261 2.678408 18 O 5.138025 2.056597 5.861905 4.054312 1.427946 19 O 5.273581 2.937166 6.369357 5.105748 3.079055 11 12 13 14 15 11 C 0.000000 12 H 2.675607 0.000000 13 H 4.640498 2.475761 0.000000 14 H 1.110510 3.063949 5.046694 0.000000 15 H 3.854460 5.442880 5.892787 4.032425 0.000000 16 H 1.107118 2.404753 4.693691 1.774689 4.921167 17 S 1.822271 4.377521 6.120356 2.400222 3.550405 18 O 2.628580 4.968471 6.204379 2.893193 1.986665 19 O 2.665745 4.664616 6.192468 3.575335 4.122522 16 17 18 19 16 H 0.000000 17 S 2.419811 0.000000 18 O 3.616991 1.691366 0.000000 19 O 2.917627 1.462703 2.583412 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 3.045064 0.523196 0.286212 2 6 0 1.908913 1.319278 0.157087 3 6 0 0.655731 0.745798 -0.122763 4 6 0 0.551331 -0.646255 -0.276359 5 6 0 1.703633 -1.443036 -0.135753 6 6 0 2.939913 -0.865104 0.143056 7 1 0 -0.715832 2.132292 0.809880 8 1 0 4.009838 0.978608 0.500652 9 1 0 1.993409 2.398964 0.279003 10 6 0 -0.515932 1.690068 -0.190528 11 6 0 -0.733270 -1.319164 -0.611275 12 1 0 1.627108 -2.523835 -0.242145 13 1 0 3.823185 -1.492434 0.250654 14 1 0 -0.825305 -1.423824 -1.713005 15 1 0 -0.344923 2.502461 -0.929442 16 1 0 -0.770587 -2.345283 -0.197274 17 16 0 -2.191189 -0.393553 -0.029565 18 8 0 -1.735525 1.110448 -0.654924 19 8 0 -2.148245 -0.355296 1.432007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236308 0.7444023 0.6221558 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 343.3909233029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000513 0.001111 0.000349 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779636933812E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337423 0.000240463 -0.000021064 2 6 0.000101591 0.000189906 -0.000181044 3 6 0.000277637 0.000847297 -0.000902456 4 6 -0.000288565 0.000270607 0.000012834 5 6 0.000032932 -0.000429848 0.000229617 6 6 -0.000490916 -0.000242530 0.000055701 7 1 -0.000113658 0.000100282 0.000075056 8 1 -0.000068891 -0.000024451 -0.000066589 9 1 0.000010226 0.000021216 0.000015217 10 6 0.000196081 -0.000555290 0.000807886 11 6 0.000847182 -0.000089832 0.000494677 12 1 -0.000018374 -0.000045267 0.000140460 13 1 -0.000087998 -0.000045679 -0.000034601 14 1 -0.000096734 -0.000289370 -0.000254279 15 1 0.000198936 -0.000074323 -0.000186239 16 1 0.000070665 -0.000078753 0.000069964 17 16 0.000057376 0.001809320 0.000215006 18 8 -0.000290418 -0.001188525 -0.000035577 19 8 0.000000351 -0.000415222 -0.000434571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809320 RMS 0.000419636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160100 RMS 0.000254132 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.56D-05 DEPred=-4.14D-05 R= 3.76D-01 Trust test= 3.76D-01 RLast= 8.95D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00638 0.01480 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02537 0.04396 0.05731 0.06349 0.06817 Eigenvalues --- 0.07160 0.10178 0.10924 0.12083 0.12303 Eigenvalues --- 0.14957 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19558 0.21486 0.22001 0.22759 0.23042 Eigenvalues --- 0.24208 0.24678 0.32168 0.32590 0.32807 Eigenvalues --- 0.33195 0.33635 0.34862 0.34919 0.34998 Eigenvalues --- 0.35021 0.35884 0.38065 0.40434 0.41655 Eigenvalues --- 0.43857 0.45169 0.45844 0.46438 0.57552 Eigenvalues --- 0.92202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.10641925D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84727 0.43393 -0.30401 -0.32621 0.34902 Iteration 1 RMS(Cart)= 0.00929869 RMS(Int)= 0.00015565 Iteration 2 RMS(Cart)= 0.00005791 RMS(Int)= 0.00014866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00046 0.00002 0.00071 0.00070 2.63364 R2 2.64489 0.00051 0.00080 -0.00004 0.00070 2.64559 R3 2.05639 0.00008 0.00004 0.00009 0.00013 2.05652 R4 2.65751 0.00025 0.00027 -0.00015 0.00016 2.65767 R5 2.05948 0.00001 0.00003 -0.00006 -0.00003 2.05945 R6 2.65391 0.00047 0.00032 0.00046 0.00089 2.65480 R7 2.84655 -0.00049 -0.00140 0.00014 -0.00109 2.84546 R8 2.66071 0.00065 0.00012 0.00067 0.00081 2.66152 R9 2.81257 0.00105 0.00256 0.00016 0.00262 2.81518 R10 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R11 2.05738 0.00009 -0.00002 0.00018 0.00016 2.05754 R12 2.05736 0.00009 0.00002 0.00014 0.00016 2.05752 R13 2.10120 -0.00008 -0.00075 0.00089 0.00015 2.10135 R14 2.10025 -0.00019 -0.00008 -0.00034 -0.00042 2.09983 R15 2.69843 -0.00044 -0.00176 -0.00002 -0.00166 2.69676 R16 2.09856 -0.00031 -0.00011 -0.00066 -0.00077 2.09779 R17 2.09215 0.00008 0.00035 0.00003 0.00038 2.09253 R18 3.44359 0.00024 0.00065 -0.00008 0.00041 3.44400 R19 3.19622 -0.00116 -0.00166 -0.00077 -0.00246 3.19376 R20 2.76411 0.00053 0.00012 0.00055 0.00067 2.76478 A1 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A2 2.09682 0.00001 -0.00008 0.00027 0.00019 2.09702 A3 2.09657 -0.00005 0.00006 -0.00032 -0.00026 2.09631 A4 2.10843 0.00004 -0.00049 0.00036 -0.00004 2.10839 A5 2.08571 0.00000 0.00012 0.00007 0.00016 2.08587 A6 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A7 2.08544 0.00008 0.00070 -0.00027 0.00033 2.08576 A8 2.03360 0.00032 0.00103 0.00097 0.00165 2.03525 A9 2.16352 -0.00039 -0.00177 -0.00067 -0.00180 2.16172 A10 2.08193 -0.00003 -0.00028 0.00004 -0.00026 2.08167 A11 2.13758 -0.00022 -0.00081 0.00123 0.00070 2.13828 A12 2.06347 0.00025 0.00109 -0.00129 -0.00045 2.06302 A13 2.10781 -0.00007 -0.00015 0.00011 0.00002 2.10783 A14 2.08806 0.00004 -0.00002 0.00006 0.00000 2.08806 A15 2.08730 0.00003 0.00017 -0.00016 -0.00002 2.08729 A16 2.09291 -0.00005 0.00020 -0.00026 -0.00008 2.09283 A17 2.09497 -0.00001 -0.00007 -0.00009 -0.00016 2.09481 A18 2.09530 0.00006 -0.00013 0.00036 0.00024 2.09554 A19 1.92696 -0.00006 -0.00116 0.00078 -0.00047 1.92649 A20 1.94813 0.00001 0.00162 0.00005 0.00141 1.94954 A21 2.00922 0.00042 -0.00097 -0.00079 -0.00099 2.00822 A22 1.91253 -0.00010 -0.00065 -0.00122 -0.00183 1.91070 A23 1.87601 -0.00015 0.00060 0.00196 0.00229 1.87829 A24 1.78432 -0.00013 0.00064 -0.00090 -0.00045 1.78387 A25 1.91494 -0.00010 -0.00037 -0.00094 -0.00136 1.91357 A26 1.94334 0.00013 0.00056 -0.00144 -0.00089 1.94245 A27 1.97040 -0.00003 0.00002 0.00271 0.00283 1.97323 A28 1.85547 -0.00011 -0.00078 -0.00062 -0.00139 1.85408 A29 1.87367 0.00009 0.00066 0.00052 0.00120 1.87487 A30 1.90122 0.00001 -0.00012 -0.00035 -0.00057 1.90065 A31 1.68918 -0.00017 -0.00298 0.00143 -0.00123 1.68795 A32 1.88470 -0.00015 -0.00035 -0.00036 -0.00074 1.88396 A33 1.91589 0.00024 0.00054 -0.00014 0.00031 1.91620 A34 2.06099 0.00041 -0.00147 -0.00119 -0.00213 2.05886 D1 -0.00581 0.00000 -0.00047 0.00095 0.00048 -0.00533 D2 3.13114 0.00004 0.00196 -0.00036 0.00160 3.13275 D3 3.13917 0.00001 -0.00076 0.00115 0.00039 3.13956 D4 -0.00706 0.00005 0.00167 -0.00016 0.00151 -0.00555 D5 0.00707 -0.00001 -0.00024 -0.00139 -0.00164 0.00543 D6 -3.13330 0.00000 0.00020 -0.00096 -0.00077 -3.13407 D7 -3.13792 -0.00002 0.00005 -0.00159 -0.00154 -3.13946 D8 0.00490 -0.00001 0.00049 -0.00116 -0.00068 0.00423 D9 -0.00242 0.00002 0.00076 0.00118 0.00194 -0.00048 D10 3.10253 0.00012 0.00536 0.00213 0.00750 3.11003 D11 -3.13936 -0.00003 -0.00168 0.00249 0.00081 -3.13855 D12 -0.03442 0.00008 0.00292 0.00345 0.00638 -0.02804 D13 0.00926 -0.00002 -0.00034 -0.00283 -0.00317 0.00609 D14 -3.11052 0.00005 -0.00072 -0.00159 -0.00229 -3.11282 D15 -3.09279 -0.00016 -0.00527 -0.00390 -0.00924 -3.10203 D16 0.07061 -0.00008 -0.00565 -0.00265 -0.00837 0.06225 D17 -1.15767 0.00013 -0.00488 -0.00757 -0.01234 -1.17001 D18 0.97416 -0.00004 -0.00541 -0.00855 -0.01403 0.96013 D19 2.99784 0.00007 -0.00404 -0.01021 -0.01427 2.98357 D20 1.94545 0.00025 -0.00006 -0.00656 -0.00645 1.93900 D21 -2.20590 0.00008 -0.00059 -0.00754 -0.00815 -2.21405 D22 -0.18221 0.00020 0.00078 -0.00920 -0.00839 -0.19060 D23 -0.00807 0.00001 -0.00037 0.00241 0.00205 -0.00602 D24 3.12918 0.00008 0.00017 0.00269 0.00288 3.13206 D25 3.11264 -0.00006 0.00000 0.00125 0.00123 3.11387 D26 -0.03329 0.00000 0.00054 0.00153 0.00205 -0.03124 D27 1.60471 0.00009 0.00460 0.01389 0.01845 1.62316 D28 -2.62926 -0.00003 0.00375 0.01166 0.01535 -2.61391 D29 -0.48426 0.00007 0.00402 0.01212 0.01602 -0.46824 D30 -1.51529 0.00017 0.00423 0.01510 0.01932 -1.49598 D31 0.53392 0.00005 0.00337 0.01288 0.01622 0.55013 D32 2.67892 0.00014 0.00365 0.01333 0.01689 2.69581 D33 -0.00012 0.00000 0.00067 -0.00029 0.00036 0.00024 D34 3.14024 0.00000 0.00023 -0.00072 -0.00050 3.13974 D35 -3.13738 -0.00006 0.00012 -0.00057 -0.00046 -3.13784 D36 0.00299 -0.00007 -0.00031 -0.00100 -0.00132 0.00166 D37 0.78623 0.00018 0.00601 0.00987 0.01617 0.80240 D38 -1.36869 0.00009 0.00775 0.00789 0.01570 -1.35299 D39 2.90159 0.00033 0.00796 0.00890 0.01706 2.91865 D40 0.85931 -0.00007 0.00103 -0.00970 -0.00865 0.85066 D41 -1.11949 -0.00022 0.00173 -0.01002 -0.00830 -1.12779 D42 -1.25328 0.00001 0.00106 -0.01055 -0.00952 -1.26281 D43 3.05110 -0.00014 0.00176 -0.01087 -0.00917 3.04193 D44 3.02759 0.00008 0.00169 -0.00992 -0.00824 3.01935 D45 1.04879 -0.00007 0.00239 -0.01024 -0.00788 1.04090 D46 -1.05916 -0.00009 -0.00619 -0.00063 -0.00696 -1.06612 D47 0.89408 -0.00026 -0.00779 -0.00044 -0.00822 0.88586 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.035858 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-1.204587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548084 1.004258 0.141941 2 6 0 -0.478479 1.893524 0.055666 3 6 0 0.797495 1.532911 0.524432 4 6 0 0.993962 0.260539 1.086658 5 6 0 -0.091538 -0.633586 1.163206 6 6 0 -1.351795 -0.266504 0.695655 7 1 0 2.120319 2.689990 -0.733059 8 1 0 -2.531451 1.295062 -0.222395 9 1 0 -0.633546 2.878753 -0.383617 10 6 0 1.893656 2.549806 0.346516 11 6 0 2.307340 -0.177919 1.636288 12 1 0 0.056129 -1.624457 1.589653 13 1 0 -2.182541 -0.967452 0.758910 14 1 0 2.346709 0.036726 2.724728 15 1 0 1.623620 3.528343 0.798476 16 1 0 2.442065 -1.272007 1.531503 17 16 0 3.723565 0.668113 0.861695 18 8 0 3.119265 2.239610 1.008465 19 8 0 3.762599 0.282141 -0.548991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393662 0.000000 3 C 2.434649 1.406376 0.000000 4 C 2.812047 2.428512 1.404859 0.000000 5 C 2.418065 2.786154 2.427370 1.408414 0.000000 6 C 1.399987 2.416193 2.808320 2.435823 1.393413 7 H 4.130920 2.830228 2.161013 3.237635 4.419762 8 H 1.088264 2.156425 3.419971 3.900307 3.404812 9 H 2.150890 1.089813 2.164191 3.415485 3.875947 10 C 3.778378 2.478371 1.505754 2.568657 3.839526 11 C 4.300571 3.814450 2.538266 1.489732 2.487178 12 H 3.402868 3.874934 3.413692 2.164658 1.088801 13 H 2.161209 3.403464 3.897103 3.421338 2.155740 14 H 4.772454 4.307352 3.078950 2.136186 2.971989 15 H 4.106306 2.764637 2.177000 3.340368 4.516243 16 H 4.799328 4.552830 3.403875 2.154898 2.638630 17 S 5.331165 4.450673 3.069773 2.769017 4.042319 18 O 4.905212 3.737829 2.474737 2.905124 4.311433 19 O 5.403905 4.576997 3.392418 3.215767 4.315617 6 7 8 9 10 6 C 0.000000 7 H 4.778876 0.000000 8 H 2.161687 4.883192 0.000000 9 H 3.401963 2.782357 2.477118 0.000000 10 C 4.311200 1.111985 4.634610 2.651047 0.000000 11 C 3.779141 3.724740 5.388717 4.698093 3.045510 12 H 2.150702 5.316984 4.301474 4.964711 4.727194 13 H 1.088792 5.841015 2.490716 4.300936 5.399681 14 H 4.229423 4.364327 5.836556 5.159540 3.489516 15 H 4.823332 1.815253 4.826420 2.629469 1.111181 16 H 4.012860 4.574843 5.865310 5.509617 4.038712 17 S 5.163367 3.033418 6.379149 5.042038 2.674835 18 O 5.135059 2.057582 5.859844 4.053392 1.427065 19 O 5.292181 2.920394 6.383395 5.108408 3.072000 11 12 13 14 15 11 C 0.000000 12 H 2.676303 0.000000 13 H 4.642433 2.476577 0.000000 14 H 1.110101 3.048717 5.038544 0.000000 15 H 3.860801 5.443743 5.890721 4.052739 0.000000 16 H 1.107320 2.412528 4.698578 1.773600 4.924484 17 S 1.822486 4.385873 6.129252 2.401098 3.548898 18 O 2.626372 4.965037 6.201344 2.897430 1.985418 19 O 2.665497 4.684744 6.214240 3.575221 4.114453 16 17 18 19 16 H 0.000000 17 S 2.419701 0.000000 18 O 3.614363 1.690066 0.000000 19 O 2.913356 1.463056 2.582873 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 3.047950 0.525813 0.283394 2 6 0 1.909595 1.320118 0.158803 3 6 0 0.656386 0.744434 -0.116786 4 6 0 0.553103 -0.648381 -0.268522 5 6 0 1.707968 -1.443258 -0.134034 6 6 0 2.944941 -0.862923 0.139297 7 1 0 -0.724711 2.123863 0.810429 8 1 0 4.012764 0.982661 0.494916 9 1 0 1.992605 2.399996 0.279903 10 6 0 -0.516719 1.685572 -0.190146 11 6 0 -0.732985 -1.324958 -0.596430 12 1 0 1.633160 -2.524147 -0.241604 13 1 0 3.830057 -1.488504 0.242671 14 1 0 -0.820285 -1.447494 -1.696288 15 1 0 -0.343109 2.502159 -0.923473 16 1 0 -0.771562 -2.345028 -0.167329 17 16 0 -2.194011 -0.392153 -0.033639 18 8 0 -1.729343 1.104043 -0.667518 19 8 0 -2.161430 -0.342489 1.428211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1293698 0.7426839 0.6209873 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 343.3441914820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001846 0.000539 0.000005 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779872650392E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008428 0.000024761 0.000064139 2 6 0.000039585 -0.000117126 -0.000048950 3 6 -0.000049671 0.000267614 -0.000245745 4 6 -0.000074695 0.000122896 0.000059216 5 6 0.000028517 -0.000026112 0.000044521 6 6 -0.000026901 0.000013020 -0.000024283 7 1 -0.000003398 0.000084472 0.000023257 8 1 0.000001706 -0.000013408 -0.000029011 9 1 0.000001219 -0.000007817 0.000009604 10 6 -0.000139588 -0.000107634 0.000153852 11 6 0.000070039 -0.000187743 0.000134755 12 1 -0.000022038 0.000028653 0.000063086 13 1 -0.000004456 0.000007196 0.000004048 14 1 -0.000003726 -0.000142334 -0.000131127 15 1 0.000052902 0.000022022 -0.000067244 16 1 -0.000005373 -0.000002543 -0.000032632 17 16 -0.000030258 0.001067210 0.000255102 18 8 0.000147975 -0.000723473 0.000040100 19 8 0.000009732 -0.000309654 -0.000272688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067210 RMS 0.000200086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587523 RMS 0.000092552 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.36D-05 DEPred=-1.20D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 1.2401D+00 1.9475D-01 Trust test= 1.96D+00 RLast= 6.49D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00397 0.01286 0.01616 0.01777 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02135 Eigenvalues --- 0.02517 0.04365 0.05789 0.06288 0.06691 Eigenvalues --- 0.07079 0.10164 0.10973 0.12033 0.12276 Eigenvalues --- 0.14625 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19518 0.21459 0.22001 0.22551 0.22783 Eigenvalues --- 0.23977 0.24654 0.32128 0.32268 0.32628 Eigenvalues --- 0.33035 0.33205 0.34197 0.34866 0.34935 Eigenvalues --- 0.34999 0.35045 0.37361 0.40612 0.41629 Eigenvalues --- 0.43778 0.45402 0.45840 0.46413 0.59817 Eigenvalues --- 0.91439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67352348D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73898 -0.55215 -0.09066 -0.17171 0.07554 Iteration 1 RMS(Cart)= 0.01463069 RMS(Int)= 0.00012023 Iteration 2 RMS(Cart)= 0.00014649 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63364 -0.00001 0.00040 -0.00035 0.00006 2.63370 R2 2.64559 -0.00001 0.00037 -0.00047 -0.00009 2.64550 R3 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R4 2.65767 -0.00006 0.00001 -0.00045 -0.00044 2.65722 R5 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R6 2.65480 0.00009 0.00072 -0.00022 0.00050 2.65529 R7 2.84546 -0.00013 -0.00084 -0.00043 -0.00123 2.84424 R8 2.66152 0.00001 0.00027 -0.00029 -0.00003 2.66149 R9 2.81518 0.00016 0.00195 -0.00010 0.00181 2.81700 R10 2.63317 0.00003 0.00058 -0.00031 0.00026 2.63343 R11 2.05754 0.00000 0.00004 -0.00007 -0.00002 2.05751 R12 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R13 2.10135 -0.00001 -0.00014 0.00013 -0.00001 2.10134 R14 2.09983 -0.00002 -0.00048 0.00023 -0.00026 2.09957 R15 2.69676 0.00008 -0.00148 0.00034 -0.00110 2.69566 R16 2.09779 -0.00016 -0.00050 -0.00015 -0.00065 2.09713 R17 2.09253 0.00000 0.00053 0.00015 0.00068 2.09321 R18 3.44400 0.00013 -0.00020 -0.00003 -0.00028 3.44373 R19 3.19376 -0.00059 -0.00109 -0.00101 -0.00208 3.19168 R20 2.76478 0.00034 0.00051 0.00039 0.00090 2.76568 A1 2.08985 0.00002 0.00002 -0.00010 -0.00007 2.08978 A2 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A3 2.09631 -0.00001 -0.00012 0.00014 0.00002 2.09633 A4 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A5 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A6 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A7 2.08576 -0.00002 0.00025 -0.00002 0.00021 2.08598 A8 2.03525 0.00015 0.00146 0.00006 0.00152 2.03676 A9 2.16172 -0.00013 -0.00157 -0.00006 -0.00161 2.16011 A10 2.08167 0.00000 -0.00023 -0.00020 -0.00041 2.08126 A11 2.13828 0.00003 0.00083 0.00162 0.00238 2.14066 A12 2.06302 -0.00004 -0.00062 -0.00139 -0.00196 2.06106 A13 2.10783 -0.00002 0.00004 0.00019 0.00022 2.10805 A14 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A15 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A16 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09278 A17 2.09481 -0.00001 -0.00007 0.00009 0.00001 2.09482 A18 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A19 1.92649 0.00005 -0.00055 0.00077 0.00022 1.92671 A20 1.94954 0.00003 0.00096 0.00026 0.00119 1.95073 A21 2.00822 0.00004 -0.00018 -0.00132 -0.00143 2.00680 A22 1.91070 -0.00007 -0.00136 -0.00046 -0.00181 1.90890 A23 1.87829 -0.00007 0.00137 0.00038 0.00172 1.88001 A24 1.78387 0.00002 -0.00028 0.00031 0.00002 1.78389 A25 1.91357 -0.00002 -0.00148 0.00052 -0.00096 1.91261 A26 1.94245 0.00005 -0.00121 -0.00108 -0.00224 1.94021 A27 1.97323 -0.00005 0.00351 0.00158 0.00496 1.97819 A28 1.85408 -0.00003 -0.00119 -0.00008 -0.00129 1.85280 A29 1.87487 0.00002 0.00112 -0.00027 0.00088 1.87575 A30 1.90065 0.00004 -0.00094 -0.00074 -0.00164 1.89901 A31 1.68795 -0.00003 0.00059 0.00142 0.00195 1.68990 A32 1.88396 -0.00016 -0.00029 -0.00117 -0.00147 1.88249 A33 1.91620 0.00015 -0.00175 0.00093 -0.00082 1.91538 A34 2.05886 0.00017 -0.00189 0.00031 -0.00155 2.05731 D1 -0.00533 0.00000 0.00011 -0.00019 -0.00007 -0.00540 D2 3.13275 0.00001 0.00174 0.00031 0.00205 3.13479 D3 3.13956 0.00001 -0.00028 -0.00011 -0.00039 3.13917 D4 -0.00555 0.00002 0.00134 0.00038 0.00172 -0.00383 D5 0.00543 -0.00001 -0.00126 -0.00066 -0.00192 0.00351 D6 -3.13407 -0.00001 -0.00043 -0.00105 -0.00149 -3.13556 D7 -3.13946 -0.00001 -0.00086 -0.00074 -0.00160 -3.14105 D8 0.00423 -0.00002 -0.00004 -0.00113 -0.00116 0.00306 D9 -0.00048 0.00002 0.00157 0.00168 0.00325 0.00277 D10 3.11003 0.00003 0.00683 0.00100 0.00784 3.11786 D11 -3.13855 0.00000 -0.00005 0.00118 0.00113 -3.13742 D12 -0.02804 0.00002 0.00520 0.00050 0.00572 -0.02233 D13 0.00609 -0.00003 -0.00209 -0.00230 -0.00439 0.00170 D14 -3.11282 0.00000 -0.00107 -0.00379 -0.00486 -3.11767 D15 -3.10203 -0.00005 -0.00782 -0.00157 -0.00938 -3.11141 D16 0.06225 -0.00003 -0.00680 -0.00306 -0.00985 0.05239 D17 -1.17001 0.00005 -0.01318 -0.00425 -0.01742 -1.18743 D18 0.96013 0.00001 -0.01464 -0.00412 -0.01875 0.94138 D19 2.98357 0.00008 -0.01443 -0.00441 -0.01883 2.96475 D20 1.93900 0.00007 -0.00763 -0.00497 -0.01257 1.92643 D21 -2.21405 0.00003 -0.00908 -0.00483 -0.01391 -2.22795 D22 -0.19060 0.00010 -0.00888 -0.00512 -0.01398 -0.20458 D23 -0.00602 0.00002 0.00097 0.00148 0.00245 -0.00357 D24 3.13206 0.00005 0.00183 0.00170 0.00354 3.13559 D25 3.11387 0.00000 0.00002 0.00294 0.00295 3.11682 D26 -0.03124 0.00003 0.00088 0.00317 0.00404 -0.02720 D27 1.62316 0.00004 0.01899 0.01111 0.03007 1.65324 D28 -2.61391 0.00001 0.01587 0.01068 0.02656 -2.58736 D29 -0.46824 0.00006 0.01631 0.01005 0.02636 -0.44188 D30 -1.49598 0.00006 0.01999 0.00962 0.02959 -1.46639 D31 0.55013 0.00003 0.01687 0.00919 0.02607 0.57621 D32 2.69581 0.00009 0.01731 0.00856 0.02588 2.72169 D33 0.00024 0.00000 0.00072 0.00001 0.00073 0.00097 D34 3.13974 0.00000 -0.00011 0.00040 0.00029 3.14004 D35 -3.13784 -0.00003 -0.00015 -0.00021 -0.00036 -3.13820 D36 0.00166 -0.00002 -0.00097 0.00018 -0.00080 0.00087 D37 0.80240 0.00004 0.01271 0.00568 0.01843 0.82083 D38 -1.35299 0.00001 0.01249 0.00529 0.01780 -1.33520 D39 2.91865 0.00011 0.01360 0.00551 0.01914 2.93779 D40 0.85066 -0.00006 -0.01112 -0.00857 -0.01972 0.83094 D41 -1.12779 -0.00017 -0.00938 -0.00984 -0.01922 -1.14701 D42 -1.26281 -0.00001 -0.01219 -0.01002 -0.02223 -1.28503 D43 3.04193 -0.00012 -0.01045 -0.01128 -0.02173 3.02020 D44 3.01935 0.00000 -0.01092 -0.00941 -0.02036 2.99900 D45 1.04090 -0.00010 -0.00918 -0.01068 -0.01986 1.02105 D46 -1.06612 -0.00002 -0.00233 0.00060 -0.00169 -1.06781 D47 0.88586 -0.00017 -0.00287 0.00019 -0.00268 0.88318 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.062479 0.001800 NO RMS Displacement 0.014626 0.001200 NO Predicted change in Energy=-9.946880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551028 1.005615 0.144907 2 6 0 -0.479760 1.892153 0.051044 3 6 0 0.796562 1.531502 0.518130 4 6 0 0.993243 0.260099 1.083121 5 6 0 -0.094343 -0.630653 1.168600 6 6 0 -1.355816 -0.262592 0.704701 7 1 0 2.132194 2.676771 -0.735928 8 1 0 -2.534876 1.296674 -0.217948 9 1 0 -0.634451 2.876080 -0.391197 10 6 0 1.893006 2.547493 0.342302 11 6 0 2.308365 -0.183644 1.626912 12 1 0 0.052204 -1.619485 1.600103 13 1 0 -2.188136 -0.960977 0.775205 14 1 0 2.341819 0.005339 2.719946 15 1 0 1.617208 3.531131 0.779121 16 1 0 2.446540 -1.275138 1.498441 17 16 0 3.727726 0.680264 0.878578 18 8 0 3.109300 2.245232 1.023563 19 8 0 3.789534 0.301986 -0.533872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393691 0.000000 3 C 2.434549 1.406142 0.000000 4 C 2.812358 2.428688 1.405121 0.000000 5 C 2.418109 2.786042 2.427290 1.408400 0.000000 6 C 1.399937 2.416127 2.808257 2.436080 1.393551 7 H 4.139415 2.838530 2.160606 3.232098 4.418569 8 H 1.088273 2.156491 3.419859 3.900628 3.404895 9 H 2.150851 1.089779 2.163923 3.415605 3.875804 10 C 3.778587 2.478774 1.505106 2.567208 3.838350 11 C 4.301813 3.816535 2.540999 1.490692 2.486538 12 H 3.402807 3.874813 3.413715 2.164639 1.088788 13 H 2.161172 3.403426 3.897045 3.421551 2.155886 14 H 4.773430 4.317918 3.092732 2.136061 2.957372 15 H 4.100997 2.759279 2.177176 3.343860 4.516807 16 H 4.797336 4.548617 3.400097 2.154417 2.642014 17 S 5.339416 4.456054 3.073475 2.774125 4.051027 18 O 4.901769 3.735212 2.472576 2.902067 4.307560 19 O 5.429312 4.593215 3.402396 3.230427 4.341972 6 7 8 9 10 6 C 0.000000 7 H 4.783459 0.000000 8 H 2.161660 4.894335 0.000000 9 H 3.401855 2.795154 2.477126 0.000000 10 C 4.310771 1.111982 4.635145 2.652174 0.000000 11 C 3.779276 3.714301 5.389976 4.700515 3.046614 12 H 2.150680 5.314247 4.301428 4.964562 4.725920 13 H 1.088793 5.846536 2.490697 4.300865 5.399304 14 H 4.219657 4.373049 5.837887 5.174799 3.509583 15 H 4.820450 1.813978 4.819413 2.620821 1.111045 16 H 4.014123 4.550693 5.862995 5.504166 4.031819 17 S 5.173162 3.022977 6.387684 5.046040 2.672140 18 O 5.131092 2.058342 5.856435 4.051565 1.426482 19 O 5.322352 2.902965 6.409943 5.120347 3.067051 11 12 13 14 15 11 C 0.000000 12 H 2.674438 0.000000 13 H 4.642001 2.476532 0.000000 14 H 1.109755 3.022655 5.023573 0.000000 15 H 3.872467 5.445374 5.887248 4.089385 0.000000 16 H 1.107680 2.421106 4.701275 1.772756 4.930054 17 S 1.822341 4.395328 6.140177 2.401437 3.548467 18 O 2.627730 4.961277 6.197119 2.912707 1.984849 19 O 2.664336 4.713124 6.248303 3.573683 4.107351 16 17 18 19 16 H 0.000000 17 S 2.418525 0.000000 18 O 3.613552 1.688962 0.000000 19 O 2.901939 1.463533 2.581574 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 3.052485 0.527775 0.279047 2 6 0 1.912119 1.320234 0.160932 3 6 0 0.658682 0.742874 -0.108861 4 6 0 0.555914 -0.650567 -0.257612 5 6 0 1.713133 -1.443304 -0.131116 6 6 0 2.951054 -0.860951 0.134217 7 1 0 -0.734031 2.111828 0.815548 8 1 0 4.017651 0.986084 0.485794 9 1 0 1.994264 2.400294 0.280681 10 6 0 -0.515537 1.681265 -0.186141 11 6 0 -0.731215 -1.332896 -0.573659 12 1 0 1.639827 -2.524191 -0.239602 13 1 0 3.837953 -1.485037 0.231157 14 1 0 -0.812016 -1.485387 -1.669914 15 1 0 -0.337886 2.504792 -0.910478 16 1 0 -0.771354 -2.341858 -0.118312 17 16 0 -2.197591 -0.390085 -0.042833 18 8 0 -1.720333 1.099215 -0.680646 19 8 0 -2.186264 -0.328183 1.419347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1379066 0.7402128 0.6189139 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 343.2668121784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002063 0.000978 0.000190 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779994156054E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003702 -0.000059776 0.000000402 2 6 -0.000053846 -0.000014695 0.000043288 3 6 -0.000038320 -0.000216443 0.000300003 4 6 0.000322685 0.000102861 0.000019981 5 6 -0.000043683 -0.000000341 0.000034903 6 6 0.000063698 0.000005020 -0.000057310 7 1 0.000051704 0.000064923 -0.000069015 8 1 0.000007529 -0.000006765 -0.000021075 9 1 0.000004732 0.000007433 -0.000033354 10 6 -0.000213148 0.000272402 -0.000404740 11 6 -0.000420434 -0.000234295 -0.000024031 12 1 -0.000013538 0.000001339 0.000017382 13 1 0.000005095 0.000008016 0.000017592 14 1 0.000061906 -0.000006943 -0.000016519 15 1 -0.000014995 0.000067609 0.000046423 16 1 -0.000041460 0.000031695 -0.000090377 17 16 -0.000058710 0.000601385 0.000060997 18 8 0.000374707 -0.000400405 0.000231170 19 8 0.000002374 -0.000223020 -0.000055721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601385 RMS 0.000167557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379969 RMS 0.000082815 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.22D-05 DEPred=-9.95D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.2401D+00 3.0194D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00330 0.01346 0.01613 0.01776 Eigenvalues --- 0.01988 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02581 0.04401 0.05777 0.06190 0.06764 Eigenvalues --- 0.07132 0.10237 0.11003 0.12007 0.12278 Eigenvalues --- 0.14438 0.15998 0.16001 0.16004 0.16028 Eigenvalues --- 0.19534 0.21759 0.22001 0.22584 0.22852 Eigenvalues --- 0.24277 0.24646 0.32080 0.32341 0.32728 Eigenvalues --- 0.32967 0.33206 0.34336 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37841 0.41550 0.41640 Eigenvalues --- 0.44544 0.45841 0.46364 0.46598 0.63544 Eigenvalues --- 0.91244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.32276450D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55104 -0.74240 0.19490 0.02384 -0.02738 Iteration 1 RMS(Cart)= 0.01088298 RMS(Int)= 0.00007551 Iteration 2 RMS(Cart)= 0.00008594 RMS(Int)= 0.00003116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R2 2.64550 -0.00006 -0.00019 0.00025 0.00007 2.64557 R3 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R4 2.65722 0.00005 -0.00028 0.00041 0.00012 2.65735 R5 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R6 2.65529 -0.00005 0.00008 0.00007 0.00012 2.65542 R7 2.84424 0.00023 -0.00045 0.00048 0.00002 2.84426 R8 2.66149 0.00001 -0.00019 0.00060 0.00041 2.66190 R9 2.81700 -0.00034 0.00052 -0.00026 0.00026 2.81726 R10 2.63343 -0.00007 -0.00007 0.00028 0.00022 2.63365 R11 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R12 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R13 2.10134 0.00009 -0.00004 0.00014 0.00010 2.10144 R14 2.09957 0.00008 -0.00007 0.00006 -0.00002 2.09955 R15 2.69566 0.00038 -0.00034 0.00046 0.00012 2.69578 R16 2.09713 -0.00002 -0.00018 0.00003 -0.00014 2.09699 R17 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R18 3.44373 0.00012 -0.00032 0.00035 0.00003 3.44376 R19 3.19168 -0.00023 -0.00046 -0.00040 -0.00084 3.19084 R20 2.76568 0.00011 0.00039 0.00017 0.00057 2.76624 A1 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A2 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A3 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A4 2.10850 0.00002 0.00006 0.00015 0.00019 2.10870 A5 2.08581 -0.00001 -0.00006 -0.00005 -0.00011 2.08570 A6 2.08887 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A7 2.08598 -0.00005 0.00007 -0.00002 0.00007 2.08605 A8 2.03676 -0.00003 0.00052 -0.00015 0.00046 2.03722 A9 2.16011 0.00008 -0.00056 0.00014 -0.00052 2.15960 A10 2.08126 0.00002 -0.00020 -0.00013 -0.00032 2.08095 A11 2.14066 0.00012 0.00129 0.00096 0.00214 2.14280 A12 2.06106 -0.00014 -0.00109 -0.00082 -0.00182 2.05924 A13 2.10805 0.00001 0.00013 0.00016 0.00027 2.10832 A14 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A15 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A16 2.09278 0.00000 -0.00001 -0.00007 -0.00007 2.09272 A17 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A18 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A19 1.92671 0.00011 0.00014 0.00073 0.00089 1.92760 A20 1.95073 0.00005 0.00047 0.00023 0.00074 1.95147 A21 2.00680 -0.00022 -0.00078 -0.00137 -0.00225 2.00454 A22 1.90890 -0.00003 -0.00062 0.00005 -0.00058 1.90832 A23 1.88001 0.00003 0.00069 0.00069 0.00141 1.88142 A24 1.78389 0.00007 0.00007 -0.00036 -0.00025 1.78364 A25 1.91261 0.00004 -0.00038 0.00045 0.00009 1.91270 A26 1.94021 0.00000 -0.00115 -0.00078 -0.00190 1.93831 A27 1.97819 -0.00006 0.00248 0.00089 0.00326 1.98145 A28 1.85280 0.00002 -0.00045 0.00029 -0.00017 1.85262 A29 1.87575 -0.00004 0.00023 -0.00038 -0.00014 1.87561 A30 1.89901 0.00004 -0.00086 -0.00049 -0.00130 1.89771 A31 1.68990 0.00010 0.00138 0.00126 0.00253 1.69243 A32 1.88249 -0.00017 -0.00063 -0.00097 -0.00161 1.88088 A33 1.91538 0.00012 -0.00084 0.00054 -0.00027 1.91510 A34 2.05731 0.00000 -0.00092 -0.00047 -0.00146 2.05585 D1 -0.00540 0.00002 -0.00013 0.00120 0.00107 -0.00433 D2 3.13479 -0.00002 0.00086 -0.00022 0.00063 3.13543 D3 3.13917 0.00003 -0.00032 0.00114 0.00082 3.13999 D4 -0.00383 -0.00002 0.00067 -0.00028 0.00039 -0.00344 D5 0.00351 -0.00001 -0.00070 -0.00046 -0.00115 0.00236 D6 -3.13556 -0.00002 -0.00063 -0.00057 -0.00119 -3.13675 D7 -3.14105 -0.00001 -0.00051 -0.00040 -0.00091 3.14122 D8 0.00306 -0.00002 -0.00043 -0.00051 -0.00095 0.00212 D9 0.00277 -0.00001 0.00133 -0.00069 0.00064 0.00341 D10 3.11786 -0.00006 0.00262 -0.00155 0.00106 3.11892 D11 -3.13742 0.00003 0.00034 0.00074 0.00108 -3.13634 D12 -0.02233 -0.00002 0.00163 -0.00013 0.00149 -0.02083 D13 0.00170 -0.00001 -0.00169 -0.00055 -0.00223 -0.00053 D14 -3.11767 -0.00001 -0.00199 -0.00068 -0.00267 -3.12034 D15 -3.11141 0.00004 -0.00309 0.00039 -0.00269 -3.11411 D16 0.05239 0.00004 -0.00339 0.00026 -0.00313 0.04927 D17 -1.18743 0.00001 -0.00920 -0.00508 -0.01429 -1.20172 D18 0.94138 0.00007 -0.00957 -0.00434 -0.01389 0.92749 D19 2.96475 0.00005 -0.00965 -0.00556 -0.01520 2.94954 D20 1.92643 -0.00004 -0.00784 -0.00599 -0.01384 1.91258 D21 -2.22795 0.00002 -0.00821 -0.00525 -0.01345 -2.24140 D22 -0.20458 0.00000 -0.00829 -0.00647 -0.01476 -0.21934 D23 -0.00357 0.00003 0.00088 0.00128 0.00216 -0.00141 D24 3.13559 0.00001 0.00133 0.00058 0.00191 3.13751 D25 3.11682 0.00003 0.00120 0.00143 0.00263 3.11945 D26 -0.02720 0.00002 0.00165 0.00073 0.00238 -0.02482 D27 1.65324 -0.00002 0.01419 0.00663 0.02083 1.67406 D28 -2.58736 0.00003 0.01272 0.00680 0.01954 -2.56782 D29 -0.44188 0.00005 0.01254 0.00622 0.01878 -0.42310 D30 -1.46639 -0.00002 0.01389 0.00650 0.02038 -1.44601 D31 0.57621 0.00003 0.01241 0.00666 0.01909 0.59529 D32 2.72169 0.00004 0.01223 0.00608 0.01833 2.74002 D33 0.00097 -0.00002 0.00032 -0.00079 -0.00046 0.00050 D34 3.14004 -0.00001 0.00025 -0.00068 -0.00043 3.13961 D35 -3.13820 -0.00001 -0.00013 -0.00008 -0.00022 -3.13842 D36 0.00087 0.00000 -0.00020 0.00003 -0.00018 0.00069 D37 0.82083 -0.00002 0.00918 0.00568 0.01484 0.83567 D38 -1.33520 -0.00003 0.00900 0.00515 0.01415 -1.32104 D39 2.93779 -0.00004 0.00939 0.00499 0.01437 2.95216 D40 0.83094 0.00000 -0.01011 -0.00582 -0.01595 0.81499 D41 -1.14701 -0.00012 -0.00958 -0.00665 -0.01623 -1.16324 D42 -1.28503 0.00002 -0.01134 -0.00668 -0.01802 -1.30306 D43 3.02020 -0.00010 -0.01082 -0.00751 -0.01831 3.00189 D44 2.99900 -0.00001 -0.01050 -0.00658 -0.01710 2.98190 D45 1.02105 -0.00013 -0.00998 -0.00741 -0.01738 1.00367 D46 -1.06781 -0.00002 -0.00024 -0.00015 -0.00033 -1.06814 D47 0.88318 -0.00013 -0.00055 -0.00052 -0.00106 0.88211 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.046804 0.001800 NO RMS Displacement 0.010881 0.001200 NO Predicted change in Energy=-3.172467D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553450 1.006770 0.147852 2 6 0 -0.481416 1.892213 0.050479 3 6 0 0.795666 1.531237 0.515432 4 6 0 0.992816 0.260213 1.081273 5 6 0 -0.096108 -0.628719 1.172052 6 6 0 -1.358409 -0.260312 0.710335 7 1 0 2.141074 2.664653 -0.740145 8 1 0 -2.537617 1.297953 -0.214120 9 1 0 -0.636083 2.875503 -0.393307 10 6 0 1.892693 2.546217 0.337306 11 6 0 2.308447 -0.187767 1.620713 12 1 0 0.050013 -1.616664 1.605817 13 1 0 -2.191375 -0.957561 0.784706 14 1 0 2.338407 -0.017949 2.716911 15 1 0 1.613540 3.534492 0.761317 16 1 0 2.448970 -1.276866 1.473673 17 16 0 3.730131 0.689322 0.892345 18 8 0 3.102090 2.250317 1.033607 19 8 0 3.809905 0.314799 -0.520516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393825 0.000000 3 C 2.434856 1.406208 0.000000 4 C 2.812844 2.428851 1.405186 0.000000 5 C 2.418192 2.785944 2.427307 1.408615 0.000000 6 C 1.399973 2.416173 2.808500 2.436555 1.393668 7 H 4.145675 2.845909 2.161303 3.227598 4.416760 8 H 1.088300 2.156646 3.420152 3.901141 3.405070 9 H 2.150948 1.089829 2.163969 3.415763 3.875756 10 C 3.779112 2.479190 1.505118 2.566920 3.838273 11 C 4.302381 3.817759 2.542662 1.490828 2.485481 12 H 3.402817 3.874753 3.413828 2.164877 1.088825 13 H 2.161279 3.403566 3.897312 3.421988 2.155996 14 H 4.774585 4.325504 3.102667 2.136189 2.947286 15 H 4.098236 2.755215 2.177707 3.347921 4.519283 16 H 4.795013 4.544854 3.396628 2.153363 2.643575 17 S 5.345209 4.460135 3.076031 2.777179 4.056546 18 O 4.899492 3.733134 2.470865 2.900314 4.305402 19 O 5.448955 4.607570 3.411532 3.241096 4.360269 6 7 8 9 10 6 C 0.000000 7 H 4.785989 0.000000 8 H 2.161791 4.902522 0.000000 9 H 3.401928 2.806663 2.477217 0.000000 10 C 4.311081 1.112035 4.635718 2.652722 0.000000 11 C 3.778873 3.706476 5.390576 4.702144 3.048713 12 H 2.150635 5.310909 4.301510 4.964553 4.725904 13 H 1.088816 5.849420 2.490959 4.301049 5.399652 14 H 4.213257 4.380243 5.839363 5.185857 3.526490 15 H 4.820334 1.813643 4.815152 2.613088 1.111036 16 H 4.014000 4.531154 5.860408 5.499575 4.027001 17 S 5.179592 3.015303 6.393697 5.049367 2.670637 18 O 5.128724 2.059471 5.854068 4.049800 1.426546 19 O 5.343896 2.890510 6.430514 5.132270 3.064439 11 12 13 14 15 11 C 0.000000 12 H 2.672544 0.000000 13 H 4.641109 2.476381 0.000000 14 H 1.109679 3.004525 5.013504 0.000000 15 H 3.882869 5.449056 5.886974 4.119420 0.000000 16 H 1.107927 2.426504 4.702067 1.772776 4.935034 17 S 1.822359 4.401123 6.147198 2.401285 3.548537 18 O 2.630365 4.959450 6.194611 2.926048 1.984699 19 O 2.663045 4.731663 6.271991 3.571689 4.102870 16 17 18 19 16 H 0.000000 17 S 2.417687 0.000000 18 O 3.614034 1.688518 0.000000 19 O 2.891770 1.463833 2.581188 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 3.056034 0.528720 0.275636 2 6 0 1.914596 1.320325 0.160624 3 6 0 0.660461 0.742012 -0.104181 4 6 0 0.557659 -0.651763 -0.250359 5 6 0 1.716413 -1.443433 -0.128938 6 6 0 2.955089 -0.860135 0.131356 7 1 0 -0.740510 2.101014 0.824054 8 1 0 4.021499 0.987852 0.479285 9 1 0 1.996443 2.400572 0.279345 10 6 0 -0.514715 1.679357 -0.179859 11 6 0 -0.729518 -1.338197 -0.557853 12 1 0 1.643776 -2.524427 -0.237183 13 1 0 3.842824 -1.483617 0.224730 14 1 0 -0.806445 -1.512273 -1.651090 15 1 0 -0.334959 2.509766 -0.895758 16 1 0 -0.770660 -2.338333 -0.082944 17 16 0 -2.199781 -0.388520 -0.050476 18 8 0 -1.713924 1.097531 -0.688199 19 8 0 -2.205025 -0.320726 1.411777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1434869 0.7385013 0.6173024 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 343.1941635897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001091 0.000720 0.000161 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044585775E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131583 -0.000023305 0.000025945 2 6 -0.000074939 -0.000103601 0.000034009 3 6 -0.000063759 -0.000284484 0.000311641 4 6 0.000204122 0.000101924 -0.000005292 5 6 -0.000111630 0.000089536 -0.000056027 6 6 0.000186087 0.000043260 -0.000025664 7 1 0.000034264 0.000011494 -0.000027739 8 1 0.000030069 -0.000010355 -0.000000945 9 1 0.000007480 -0.000011478 -0.000001907 10 6 -0.000211907 0.000263659 -0.000392130 11 6 -0.000418087 -0.000186873 -0.000030740 12 1 -0.000002808 0.000021169 -0.000002511 13 1 0.000021678 0.000021802 0.000011893 14 1 0.000047879 0.000025546 -0.000002646 15 1 -0.000044546 0.000047245 0.000051718 16 1 -0.000022591 0.000031000 -0.000077485 17 16 -0.000026963 0.000392649 -0.000029351 18 8 0.000326185 -0.000297565 0.000170935 19 8 -0.000012117 -0.000131625 0.000046296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418087 RMS 0.000146990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338855 RMS 0.000078815 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.04D-06 DEPred=-3.17D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.2401D+00 2.3260D-01 Trust test= 1.59D+00 RLast= 7.75D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00264 0.01436 0.01612 0.01746 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02520 0.04369 0.05478 0.05979 0.06768 Eigenvalues --- 0.07156 0.10273 0.10959 0.11871 0.12141 Eigenvalues --- 0.14055 0.15992 0.16001 0.16004 0.16023 Eigenvalues --- 0.19538 0.21632 0.22001 0.22555 0.22889 Eigenvalues --- 0.24373 0.24697 0.31762 0.32299 0.32830 Eigenvalues --- 0.32872 0.33217 0.34349 0.34871 0.34932 Eigenvalues --- 0.35000 0.35035 0.37774 0.40122 0.41559 Eigenvalues --- 0.43750 0.45086 0.45856 0.46546 0.67101 Eigenvalues --- 0.91621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11870238D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08486 -0.73228 -0.98919 0.52861 0.10800 Iteration 1 RMS(Cart)= 0.00918938 RMS(Int)= 0.00005240 Iteration 2 RMS(Cart)= 0.00006362 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00018 -0.00015 -0.00018 -0.00033 2.63362 R2 2.64557 -0.00015 -0.00031 0.00007 -0.00025 2.64532 R3 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R4 2.65735 -0.00007 -0.00010 0.00007 -0.00003 2.65732 R5 2.05948 -0.00001 0.00010 -0.00006 0.00004 2.05952 R6 2.65542 -0.00018 -0.00036 -0.00007 -0.00043 2.65499 R7 2.84426 0.00014 0.00016 -0.00004 0.00012 2.84438 R8 2.66190 -0.00011 -0.00003 0.00031 0.00027 2.66217 R9 2.81726 -0.00034 -0.00063 0.00005 -0.00058 2.81667 R10 2.63365 -0.00024 -0.00027 -0.00015 -0.00041 2.63324 R11 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R12 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R13 2.10144 0.00004 0.00010 -0.00018 -0.00008 2.10136 R14 2.09955 0.00007 0.00023 -0.00007 0.00015 2.09970 R15 2.69578 0.00032 0.00069 0.00028 0.00096 2.69674 R16 2.09699 0.00000 0.00001 -0.00013 -0.00012 2.09687 R17 2.09368 -0.00002 0.00038 0.00002 0.00041 2.09409 R18 3.44376 0.00010 0.00003 0.00072 0.00075 3.44451 R19 3.19084 -0.00016 -0.00074 -0.00090 -0.00163 3.18920 R20 2.76624 -0.00001 0.00053 -0.00015 0.00037 2.76662 A1 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A2 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A3 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A4 2.10870 0.00000 0.00024 -0.00001 0.00022 2.10892 A5 2.08570 0.00000 -0.00019 0.00010 -0.00008 2.08562 A6 2.08879 -0.00001 -0.00005 -0.00009 -0.00014 2.08865 A7 2.08605 -0.00003 -0.00001 0.00007 0.00007 2.08612 A8 2.03722 -0.00009 0.00001 -0.00043 -0.00041 2.03681 A9 2.15960 0.00011 -0.00006 0.00037 0.00032 2.15991 A10 2.08095 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A11 2.14280 0.00010 0.00248 -0.00006 0.00242 2.14523 A12 2.05924 -0.00010 -0.00216 0.00018 -0.00198 2.05726 A13 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A14 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A15 2.08677 0.00000 -0.00035 0.00008 -0.00027 2.08651 A16 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A17 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A18 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A19 1.92760 0.00006 0.00136 -0.00006 0.00129 1.92889 A20 1.95147 0.00002 0.00058 -0.00037 0.00022 1.95168 A21 2.00454 -0.00020 -0.00276 0.00034 -0.00242 2.00213 A22 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A23 1.88142 0.00004 0.00099 -0.00022 0.00078 1.88220 A24 1.78364 0.00008 -0.00002 -0.00001 -0.00004 1.78360 A25 1.91270 0.00003 0.00076 0.00012 0.00090 1.91360 A26 1.93831 0.00000 -0.00203 0.00019 -0.00184 1.93647 A27 1.98145 -0.00005 0.00275 -0.00034 0.00241 1.98386 A28 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A29 1.87561 -0.00003 -0.00056 0.00003 -0.00053 1.87507 A30 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A31 1.69243 0.00007 0.00304 0.00044 0.00346 1.69589 A32 1.88088 -0.00014 -0.00196 -0.00064 -0.00260 1.87828 A33 1.91510 0.00008 0.00040 0.00071 0.00113 1.91623 A34 2.05585 -0.00002 -0.00086 0.00110 0.00026 2.05611 D1 -0.00433 0.00001 0.00094 0.00000 0.00094 -0.00339 D2 3.13543 -0.00002 0.00033 0.00018 0.00051 3.13593 D3 3.13999 0.00001 0.00073 0.00022 0.00095 3.14094 D4 -0.00344 -0.00001 0.00011 0.00041 0.00052 -0.00292 D5 0.00236 0.00000 -0.00099 0.00012 -0.00087 0.00149 D6 -3.13675 -0.00001 -0.00143 0.00022 -0.00121 -3.13796 D7 3.14122 0.00000 -0.00077 -0.00011 -0.00088 3.14034 D8 0.00212 -0.00001 -0.00122 0.00000 -0.00122 0.00090 D9 0.00341 -0.00001 0.00068 -0.00022 0.00046 0.00387 D10 3.11892 -0.00005 -0.00088 0.00036 -0.00053 3.11839 D11 -3.13634 0.00002 0.00129 -0.00040 0.00090 -3.13545 D12 -0.02083 -0.00003 -0.00027 0.00018 -0.00010 -0.02093 D13 -0.00053 0.00000 -0.00222 0.00032 -0.00190 -0.00243 D14 -3.12034 -0.00001 -0.00361 0.00028 -0.00334 -3.12368 D15 -3.11411 0.00005 -0.00053 -0.00029 -0.00082 -3.11493 D16 0.04927 0.00004 -0.00192 -0.00033 -0.00226 0.04701 D17 -1.20172 -0.00001 -0.01221 0.00219 -0.01002 -1.21174 D18 0.92749 0.00005 -0.01111 0.00234 -0.00878 0.91871 D19 2.94954 0.00004 -0.01257 0.00228 -0.01029 2.93925 D20 1.91258 -0.00005 -0.01385 0.00279 -0.01107 1.90151 D21 -2.24140 0.00001 -0.01275 0.00293 -0.00982 -2.25122 D22 -0.21934 -0.00001 -0.01421 0.00288 -0.01134 -0.23068 D23 -0.00141 0.00001 0.00220 -0.00021 0.00199 0.00058 D24 3.13751 0.00000 0.00181 -0.00011 0.00170 3.13921 D25 3.11945 0.00002 0.00358 -0.00017 0.00340 3.12285 D26 -0.02482 0.00001 0.00319 -0.00007 0.00311 -0.02171 D27 1.67406 -0.00002 0.01932 -0.00107 0.01826 1.69232 D28 -2.56782 0.00003 0.01890 -0.00058 0.01832 -2.54950 D29 -0.42310 0.00003 0.01766 -0.00097 0.01670 -0.40640 D30 -1.44601 -0.00003 0.01793 -0.00111 0.01683 -1.42918 D31 0.59529 0.00003 0.01751 -0.00062 0.01689 0.61218 D32 2.74002 0.00002 0.01627 -0.00101 0.01526 2.75528 D33 0.00050 -0.00001 -0.00059 -0.00001 -0.00060 -0.00009 D34 3.13961 0.00000 -0.00014 -0.00012 -0.00026 3.13935 D35 -3.13842 0.00000 -0.00020 -0.00011 -0.00031 -3.13873 D36 0.00069 0.00001 0.00025 -0.00022 0.00003 0.00072 D37 0.83567 -0.00004 0.01283 -0.00345 0.00936 0.84503 D38 -1.32104 -0.00001 0.01221 -0.00344 0.00876 -1.31228 D39 2.95216 -0.00006 0.01206 -0.00374 0.00831 2.96047 D40 0.81499 0.00000 -0.01611 0.00027 -0.01583 0.79917 D41 -1.16324 -0.00007 -0.01723 -0.00050 -0.01773 -1.18097 D42 -1.30306 0.00002 -0.01844 0.00031 -0.01812 -1.32117 D43 3.00189 -0.00006 -0.01956 -0.00046 -0.02002 2.98188 D44 2.98190 -0.00001 -0.01779 0.00012 -0.01767 2.96423 D45 1.00367 -0.00009 -0.01891 -0.00065 -0.01956 0.98410 D46 -1.06814 0.00001 0.00113 0.00186 0.00297 -1.06516 D47 0.88211 -0.00009 0.00039 0.00154 0.00193 0.88405 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042710 0.001800 NO RMS Displacement 0.009190 0.001200 NO Predicted change in Energy=-2.040915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555058 1.007642 0.150195 2 6 0 -0.482824 1.892313 0.050545 3 6 0 0.794754 1.531449 0.514173 4 6 0 0.992455 0.261005 1.080567 5 6 0 -0.097421 -0.626585 1.175210 6 6 0 -1.360004 -0.258358 0.714783 7 1 0 2.146408 2.656033 -0.744282 8 1 0 -2.539304 1.298616 -0.211636 9 1 0 -0.637544 2.875061 -0.394477 10 6 0 1.891656 2.546031 0.332531 11 6 0 2.308004 -0.191337 1.615695 12 1 0 0.048414 -1.613733 1.610896 13 1 0 -2.193304 -0.954852 0.792094 14 1 0 2.336084 -0.038861 2.714427 15 1 0 1.609987 3.537593 0.747314 16 1 0 2.450304 -1.277906 1.451072 17 16 0 3.731805 0.697164 0.904495 18 8 0 3.096673 2.254913 1.039403 19 8 0 3.828205 0.321664 -0.507274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393649 0.000000 3 C 2.434845 1.406194 0.000000 4 C 2.812984 2.428695 1.404961 0.000000 5 C 2.417862 2.785365 2.426944 1.408760 0.000000 6 C 1.399844 2.415791 2.808315 2.436719 1.393449 7 H 4.149473 2.850943 2.162259 3.224568 4.415291 8 H 1.088268 2.156461 3.420081 3.901249 3.404781 9 H 2.150756 1.089851 2.163889 3.415544 3.875200 10 C 3.778852 2.478915 1.505179 2.566995 3.838232 11 C 4.302150 3.818379 2.543869 1.490519 2.483856 12 H 3.402408 3.874180 3.413502 2.164973 1.088830 13 H 2.161198 3.403232 3.897105 3.422073 2.155751 14 H 4.776132 4.332660 3.111702 2.136529 2.938802 15 H 4.095695 2.751780 2.177975 3.350885 4.520920 16 H 4.791549 4.540376 3.392801 2.151940 2.644092 17 S 5.349419 4.463263 3.078092 2.779438 4.060612 18 O 4.897446 3.731236 2.469433 2.899155 4.303919 19 O 5.466475 4.622021 3.421807 3.250600 4.374983 6 7 8 9 10 6 C 0.000000 7 H 4.787219 0.000000 8 H 2.161751 4.907360 0.000000 9 H 3.401576 2.814378 2.476954 0.000000 10 C 4.310917 1.111992 4.635253 2.652103 0.000000 11 C 3.777621 3.701772 5.390315 4.703174 3.051727 12 H 2.150280 5.308422 4.301126 4.964004 4.726034 13 H 1.088793 5.850816 2.491046 4.300765 5.399470 14 H 4.208066 4.388746 5.841241 5.196026 3.542966 15 H 4.819871 1.813768 4.811364 2.606536 1.111116 16 H 4.012487 4.515286 5.856556 5.494360 4.023147 17 S 5.184162 3.011498 6.397992 5.051908 2.670506 18 O 5.126781 2.060445 5.851824 4.047835 1.427054 19 O 5.361657 2.886849 6.448799 5.145432 3.066481 11 12 13 14 15 11 C 0.000000 12 H 2.670016 0.000000 13 H 4.639294 2.475855 0.000000 14 H 1.109617 2.988551 5.004973 0.000000 15 H 3.891816 5.451647 5.886349 4.145814 0.000000 16 H 1.108143 2.430514 4.701246 1.773230 4.938668 17 S 1.822758 4.405294 6.152131 2.401171 3.548923 18 O 2.634056 4.958318 6.192545 2.940340 1.985150 19 O 2.661048 4.745443 6.290980 3.568720 4.103253 16 17 18 19 16 H 0.000000 17 S 2.417000 0.000000 18 O 3.614979 1.687654 0.000000 19 O 2.879645 1.464031 2.581628 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 3.058817 0.528529 0.273415 2 6 0 1.917138 1.319796 0.160611 3 6 0 0.662351 0.741426 -0.100880 4 6 0 0.558928 -0.652246 -0.245437 5 6 0 1.718580 -1.443455 -0.127963 6 6 0 2.957698 -0.860178 0.129090 7 1 0 -0.743258 2.093798 0.832242 8 1 0 4.024517 0.987834 0.475381 9 1 0 1.999131 2.400103 0.278889 10 6 0 -0.512714 1.679249 -0.173503 11 6 0 -0.727873 -1.342099 -0.545254 12 1 0 1.646101 -2.524433 -0.236520 13 1 0 3.845752 -1.483588 0.219589 14 1 0 -0.802478 -1.535005 -1.635424 15 1 0 -0.331191 2.514668 -0.883223 16 1 0 -0.769944 -2.333847 -0.052662 17 16 0 -2.201382 -0.386323 -0.057698 18 8 0 -1.708710 1.098147 -0.691574 19 8 0 -2.221799 -0.318709 1.404628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476771 0.7371797 0.6159030 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 343.1306638175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 0.000629 0.000226 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079623664E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028236 0.000073639 -0.000034715 2 6 -0.000091484 0.000017841 -0.000026408 3 6 0.000064033 -0.000145827 0.000112350 4 6 0.000056083 0.000052314 -0.000030435 5 6 -0.000089968 0.000004188 -0.000023263 6 6 0.000069746 -0.000059186 0.000045956 7 1 0.000001459 -0.000031066 0.000021807 8 1 -0.000002546 -0.000006680 0.000007497 9 1 0.000004998 0.000001753 0.000008486 10 6 0.000002198 0.000080964 -0.000093392 11 6 -0.000093814 -0.000029631 0.000036330 12 1 0.000017599 0.000001938 -0.000005535 13 1 -0.000004777 0.000003209 -0.000005663 14 1 -0.000005259 0.000016236 -0.000012499 15 1 -0.000004155 -0.000010190 0.000017765 16 1 0.000016856 0.000014200 -0.000022323 17 16 -0.000016199 0.000121729 -0.000080130 18 8 0.000059614 -0.000105436 0.000008100 19 8 -0.000012619 0.000000004 0.000076071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145827 RMS 0.000051832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110850 RMS 0.000023360 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.50D-06 DEPred=-2.04D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.2401D+00 2.0630D-01 Trust test= 1.72D+00 RLast= 6.88D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00293 0.01390 0.01611 0.01722 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02470 0.04291 0.05214 0.05972 0.06734 Eigenvalues --- 0.07115 0.10230 0.10957 0.11663 0.12058 Eigenvalues --- 0.13724 0.16001 0.16002 0.16012 0.16026 Eigenvalues --- 0.19549 0.21327 0.22001 0.22546 0.22756 Eigenvalues --- 0.23909 0.24699 0.31250 0.32291 0.32723 Eigenvalues --- 0.32813 0.33214 0.34349 0.34869 0.34930 Eigenvalues --- 0.34999 0.35034 0.37244 0.38483 0.41701 Eigenvalues --- 0.43123 0.45281 0.45869 0.46661 0.58808 Eigenvalues --- 0.91779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00622739D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10198 -0.00104 -0.19910 0.12903 -0.03086 Iteration 1 RMS(Cart)= 0.00219886 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00004 0.00001 -0.00013 -0.00012 2.63350 R2 2.64532 0.00005 0.00001 0.00011 0.00012 2.64545 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65732 0.00006 0.00006 0.00011 0.00017 2.65749 R5 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R6 2.65499 -0.00008 -0.00005 -0.00019 -0.00024 2.65475 R7 2.84438 0.00003 0.00010 0.00002 0.00012 2.84449 R8 2.66217 0.00002 0.00010 0.00003 0.00012 2.66229 R9 2.81667 -0.00006 -0.00013 -0.00001 -0.00014 2.81653 R10 2.63324 -0.00006 -0.00001 -0.00014 -0.00016 2.63308 R11 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R12 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R13 2.10136 -0.00002 0.00001 -0.00010 -0.00010 2.10126 R14 2.09970 0.00000 0.00003 -0.00004 -0.00001 2.09969 R15 2.69674 0.00001 0.00017 -0.00004 0.00012 2.69686 R16 2.09687 -0.00001 0.00001 -0.00004 -0.00003 2.09684 R17 2.09409 -0.00001 0.00003 0.00001 0.00005 2.09413 R18 3.44451 0.00003 0.00012 0.00009 0.00021 3.44472 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00027 3.18893 R20 2.76662 -0.00007 0.00003 -0.00003 0.00000 2.76661 A1 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A2 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A3 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A4 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10887 A5 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A6 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A7 2.08612 0.00001 0.00000 0.00010 0.00010 2.08622 A8 2.03681 -0.00004 -0.00009 -0.00008 -0.00017 2.03664 A9 2.15991 0.00003 0.00008 -0.00003 0.00005 2.15997 A10 2.08053 0.00000 -0.00004 -0.00004 -0.00008 2.08045 A11 2.14523 -0.00001 0.00025 0.00006 0.00032 2.14554 A12 2.05726 0.00001 -0.00021 -0.00003 -0.00024 2.05702 A13 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A14 2.08803 -0.00002 0.00000 -0.00012 -0.00013 2.08790 A15 2.08651 0.00001 -0.00004 0.00011 0.00008 2.08658 A16 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A17 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A18 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A19 1.92889 -0.00001 0.00019 -0.00018 0.00000 1.92890 A20 1.95168 0.00000 0.00002 0.00013 0.00015 1.95184 A21 2.00213 -0.00002 -0.00036 -0.00033 -0.00069 2.00143 A22 1.90847 0.00002 0.00008 0.00023 0.00031 1.90878 A23 1.88220 0.00000 0.00012 0.00017 0.00030 1.88250 A24 1.78360 0.00000 -0.00005 0.00002 -0.00003 1.78357 A25 1.91360 0.00000 0.00015 -0.00018 -0.00002 1.91358 A26 1.93647 0.00001 -0.00019 0.00001 -0.00018 1.93628 A27 1.98386 0.00000 0.00018 0.00028 0.00046 1.98432 A28 1.85312 0.00001 0.00012 0.00015 0.00027 1.85339 A29 1.87507 0.00000 -0.00012 0.00004 -0.00008 1.87499 A30 1.89620 -0.00002 -0.00014 -0.00030 -0.00044 1.89575 A31 1.69589 0.00002 0.00038 0.00015 0.00053 1.69642 A32 1.87828 -0.00003 -0.00031 -0.00017 -0.00048 1.87780 A33 1.91623 0.00002 0.00018 -0.00019 -0.00002 1.91621 A34 2.05611 -0.00001 -0.00003 -0.00049 -0.00053 2.05558 D1 -0.00339 0.00000 0.00023 -0.00012 0.00011 -0.00329 D2 3.13593 0.00000 -0.00004 0.00016 0.00013 3.13606 D3 3.14094 0.00000 0.00023 -0.00018 0.00005 3.14099 D4 -0.00292 0.00000 -0.00003 0.00011 0.00008 -0.00285 D5 0.00149 0.00000 -0.00007 0.00017 0.00010 0.00158 D6 -3.13796 0.00000 -0.00012 0.00017 0.00005 -3.13791 D7 3.14034 0.00000 -0.00007 0.00022 0.00015 3.14049 D8 0.00090 0.00000 -0.00013 0.00023 0.00010 0.00100 D9 0.00387 -0.00001 -0.00015 -0.00011 -0.00025 0.00362 D10 3.11839 -0.00001 -0.00049 -0.00044 -0.00092 3.11746 D11 -3.13545 0.00000 0.00011 -0.00039 -0.00028 -3.13573 D12 -0.02093 -0.00001 -0.00022 -0.00072 -0.00095 -0.02188 D13 -0.00243 0.00001 -0.00009 0.00029 0.00020 -0.00223 D14 -3.12368 0.00001 -0.00020 0.00060 0.00040 -3.12328 D15 -3.11493 0.00002 0.00028 0.00064 0.00092 -3.11400 D16 0.04701 0.00002 0.00016 0.00096 0.00112 0.04813 D17 -1.21174 -0.00001 -0.00114 -0.00271 -0.00384 -1.21558 D18 0.91871 0.00001 -0.00089 -0.00244 -0.00333 0.91538 D19 2.93925 0.00000 -0.00118 -0.00255 -0.00373 2.93553 D20 1.90151 -0.00002 -0.00149 -0.00305 -0.00454 1.89697 D21 -2.25122 0.00000 -0.00125 -0.00279 -0.00403 -2.25526 D22 -0.23068 -0.00001 -0.00153 -0.00289 -0.00443 -0.23510 D23 0.00058 -0.00001 0.00024 -0.00024 0.00000 0.00058 D24 3.13921 -0.00001 0.00011 -0.00017 -0.00006 3.13914 D25 3.12285 -0.00001 0.00036 -0.00054 -0.00018 3.12267 D26 -0.02171 -0.00001 0.00022 -0.00047 -0.00024 -0.02195 D27 1.69232 -0.00001 0.00158 0.00132 0.00290 1.69522 D28 -2.54950 0.00002 0.00171 0.00140 0.00310 -2.54639 D29 -0.40640 0.00000 0.00150 0.00121 0.00272 -0.40368 D30 -1.42918 0.00000 0.00146 0.00163 0.00310 -1.42609 D31 0.61218 0.00002 0.00159 0.00171 0.00330 0.61548 D32 2.75528 0.00000 0.00139 0.00152 0.00291 2.75819 D33 -0.00009 0.00000 -0.00017 0.00002 -0.00015 -0.00025 D34 3.13935 0.00000 -0.00011 0.00001 -0.00010 3.13925 D35 -3.13873 0.00000 -0.00003 -0.00006 -0.00009 -3.13881 D36 0.00072 0.00000 0.00002 -0.00006 -0.00004 0.00068 D37 0.84503 -0.00001 0.00114 0.00245 0.00360 0.84863 D38 -1.31228 0.00001 0.00106 0.00279 0.00385 -1.30844 D39 2.96047 -0.00002 0.00095 0.00245 0.00340 2.96387 D40 0.79917 0.00001 -0.00156 -0.00128 -0.00283 0.79634 D41 -1.18097 -0.00001 -0.00182 -0.00108 -0.00289 -1.18386 D42 -1.32117 0.00002 -0.00178 -0.00126 -0.00303 -1.32421 D43 2.98188 0.00000 -0.00204 -0.00106 -0.00310 2.97878 D44 2.96423 0.00001 -0.00178 -0.00130 -0.00308 2.96115 D45 0.98410 -0.00001 -0.00204 -0.00110 -0.00315 0.98096 D46 -1.06516 0.00001 0.00022 -0.00044 -0.00022 -1.06539 D47 0.88405 -0.00001 0.00010 -0.00062 -0.00052 0.88353 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009257 0.001800 NO RMS Displacement 0.002199 0.001200 NO Predicted change in Energy=-1.763436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555544 1.008132 0.151209 2 6 0 -0.483298 1.892657 0.051272 3 6 0 0.794555 1.531379 0.514096 4 6 0 0.992396 0.260955 1.080169 5 6 0 -0.097632 -0.626516 1.175155 6 6 0 -1.360307 -0.258096 0.715386 7 1 0 2.148269 2.652027 -0.745685 8 1 0 -2.539970 1.299271 -0.209983 9 1 0 -0.638063 2.875608 -0.393280 10 6 0 1.891674 2.545556 0.330993 11 6 0 2.307843 -0.191879 1.614928 12 1 0 0.048381 -1.613751 1.610588 13 1 0 -2.193660 -0.954510 0.792872 14 1 0 2.335010 -0.042457 2.714086 15 1 0 1.609501 3.538367 0.742415 16 1 0 2.450986 -1.277869 1.447080 17 16 0 3.732102 0.699067 0.907428 18 8 0 3.095200 2.256037 1.041187 19 8 0 3.831846 0.323874 -0.504188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434838 1.406284 0.000000 4 C 2.813048 2.428735 1.404834 0.000000 5 C 2.417860 2.785334 2.426831 1.408825 0.000000 6 C 1.399909 2.415767 2.808232 2.436738 1.393366 7 H 4.150306 2.852530 2.162277 3.222889 4.413903 8 H 1.088263 2.156446 3.420120 3.901308 3.404744 9 H 2.150745 1.089849 2.163949 3.415532 3.875168 10 C 3.778797 2.478914 1.505242 2.566977 3.838227 11 C 4.302123 3.818479 2.543913 1.490445 2.483671 12 H 3.402445 3.874151 3.413344 2.164955 1.088832 13 H 2.161224 3.403185 3.897024 3.422112 2.155703 14 H 4.775823 4.333371 3.112863 2.136435 2.937206 15 H 4.095012 2.750609 2.178134 3.352063 4.521927 16 H 4.791384 4.539882 3.392064 2.151763 2.644552 17 S 5.350382 4.463996 3.078415 2.779887 4.061491 18 O 4.896809 3.730633 2.468992 2.898906 4.303630 19 O 5.470076 4.624942 3.423465 3.252172 4.377697 6 7 8 9 10 6 C 0.000000 7 H 4.786820 0.000000 8 H 2.161783 4.908820 0.000000 9 H 3.401599 2.817415 2.477031 0.000000 10 C 4.310870 1.111941 4.635229 2.651995 0.000000 11 C 3.777418 3.699427 5.390280 4.703269 3.052087 12 H 2.150253 5.306450 4.301132 4.963974 4.725985 13 H 1.088795 5.850352 2.491020 4.300772 5.399422 14 H 4.206741 4.389206 5.840877 5.197114 3.545911 15 H 4.820127 1.813922 4.810273 2.603959 1.111109 16 H 4.012638 4.510425 5.856377 5.493680 4.022071 17 S 5.185140 3.009213 6.399042 5.052477 2.670014 18 O 5.126261 2.060679 5.851151 4.047075 1.427119 19 O 5.365120 2.883236 6.452751 5.148178 3.065562 11 12 13 14 15 11 C 0.000000 12 H 2.669627 0.000000 13 H 4.639064 2.475885 0.000000 14 H 1.109601 2.985858 5.003175 0.000000 15 H 3.894059 5.452994 5.886640 4.151644 0.000000 16 H 1.108167 2.431474 4.701626 1.773413 4.939714 17 S 1.822870 4.406060 6.153219 2.401195 3.548844 18 O 2.634654 4.958083 6.192036 2.942712 1.985178 19 O 2.660684 4.747766 6.294709 3.568194 4.101927 16 17 18 19 16 H 0.000000 17 S 2.416766 0.000000 18 O 3.615003 1.687511 0.000000 19 O 2.877465 1.464029 2.581490 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 3.059455 0.528727 0.272308 2 6 0 1.917696 1.319829 0.159935 3 6 0 0.662669 0.741133 -0.100169 4 6 0 0.559180 -0.652477 -0.244045 5 6 0 1.719053 -1.443549 -0.127061 6 6 0 2.958251 -0.860127 0.128823 7 1 0 -0.744458 2.090146 0.835566 8 1 0 4.025320 0.988129 0.473232 9 1 0 1.999653 2.400224 0.277413 10 6 0 -0.512622 1.678896 -0.171181 11 6 0 -0.727495 -1.342846 -0.542851 12 1 0 1.646464 -2.524578 -0.235056 13 1 0 3.846418 -1.483421 0.219043 14 1 0 -0.801217 -1.538989 -1.632487 15 1 0 -0.330858 2.516403 -0.878363 16 1 0 -0.770149 -2.333002 -0.047062 17 16 0 -2.201727 -0.385904 -0.059368 18 8 0 -1.707470 1.098189 -0.692513 19 8 0 -2.225114 -0.317933 1.402895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488754 0.7369309 0.6156307 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 343.1240148020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 0.000128 0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081893680E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020162 0.000054253 -0.000020412 2 6 -0.000057253 0.000005874 -0.000009560 3 6 0.000032604 -0.000041591 0.000009834 4 6 0.000016509 0.000033341 -0.000013445 5 6 -0.000067010 -0.000011976 -0.000010465 6 6 0.000035121 -0.000040264 0.000031676 7 1 -0.000000309 -0.000014056 0.000008564 8 1 -0.000003455 -0.000006427 0.000005981 9 1 0.000006092 -0.000002015 0.000005364 10 6 -0.000006472 0.000035031 0.000000534 11 6 -0.000011313 -0.000013796 0.000027285 12 1 0.000011250 -0.000001462 -0.000003557 13 1 -0.000005597 0.000003152 -0.000006062 14 1 -0.000006004 0.000005036 -0.000008611 15 1 0.000000334 -0.000014671 0.000000386 16 1 0.000010612 0.000005118 -0.000004614 17 16 -0.000002482 0.000054343 -0.000023586 18 8 0.000031131 -0.000058899 -0.000022484 19 8 -0.000003921 0.000009007 0.000033173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067010 RMS 0.000024198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060802 RMS 0.000011695 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.76D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.59D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00277 0.01120 0.01612 0.01784 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02496 0.04345 0.05188 0.06000 0.06559 Eigenvalues --- 0.07001 0.10128 0.10945 0.11466 0.12021 Eigenvalues --- 0.12721 0.15897 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21372 0.22000 0.22212 0.22679 Eigenvalues --- 0.23306 0.24603 0.29412 0.32260 0.32709 Eigenvalues --- 0.32837 0.33214 0.34196 0.34877 0.34930 Eigenvalues --- 0.34998 0.35042 0.37392 0.38279 0.41689 Eigenvalues --- 0.43017 0.44029 0.45873 0.46218 0.59383 Eigenvalues --- 0.90865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.87590501D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34528 -0.29706 -0.15672 0.12640 -0.01790 Iteration 1 RMS(Cart)= 0.00035666 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 -0.00008 -0.00002 -0.00010 2.63339 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R4 2.65749 0.00003 0.00004 0.00011 0.00014 2.65763 R5 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R6 2.65475 -0.00002 -0.00011 -0.00001 -0.00012 2.65463 R7 2.84449 0.00000 0.00002 0.00003 0.00006 2.84455 R8 2.66229 0.00003 0.00001 0.00011 0.00012 2.66241 R9 2.81653 0.00001 -0.00007 0.00001 -0.00006 2.81647 R10 2.63308 -0.00003 -0.00009 -0.00003 -0.00012 2.63296 R11 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R12 2.05752 0.00000 -0.00001 0.00001 0.00001 2.05753 R13 2.10126 -0.00001 -0.00005 -0.00001 -0.00005 2.10121 R14 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R15 2.69686 0.00000 0.00006 0.00003 0.00008 2.69695 R16 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R17 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 R18 3.44472 0.00002 0.00010 0.00010 0.00020 3.44492 R19 3.18893 -0.00006 -0.00012 -0.00026 -0.00038 3.18856 R20 2.76661 -0.00003 -0.00003 -0.00003 -0.00006 2.76655 A1 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A2 2.09717 0.00001 0.00002 0.00006 0.00008 2.09725 A3 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A4 2.10887 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A5 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A6 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A7 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A8 2.03664 -0.00001 -0.00010 -0.00004 -0.00015 2.03649 A9 2.15997 0.00000 0.00006 0.00005 0.00011 2.16008 A10 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A11 2.14554 -0.00001 0.00004 -0.00003 0.00001 2.14556 A12 2.05702 0.00001 -0.00002 0.00002 0.00000 2.05702 A13 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10870 A14 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A15 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A16 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A17 2.09495 -0.00001 -0.00003 -0.00006 -0.00008 2.09486 A18 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A19 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A20 1.95184 0.00000 0.00000 -0.00005 -0.00004 1.95179 A21 2.00143 0.00000 -0.00014 0.00017 0.00004 2.00147 A22 1.90878 0.00001 0.00015 0.00007 0.00021 1.90899 A23 1.88250 0.00000 0.00002 -0.00014 -0.00012 1.88237 A24 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78354 A25 1.91358 -0.00001 0.00001 -0.00002 -0.00002 1.91356 A26 1.93628 0.00001 0.00001 0.00005 0.00006 1.93635 A27 1.98432 0.00000 0.00001 -0.00002 0.00000 1.98432 A28 1.85339 0.00000 0.00011 0.00004 0.00015 1.85354 A29 1.87499 0.00000 -0.00002 0.00005 0.00002 1.87501 A30 1.89575 -0.00001 -0.00012 -0.00009 -0.00021 1.89554 A31 1.69642 0.00000 0.00011 0.00014 0.00026 1.69668 A32 1.87780 -0.00001 -0.00014 -0.00005 -0.00019 1.87761 A33 1.91621 0.00000 0.00006 0.00010 0.00017 1.91638 A34 2.05558 0.00001 -0.00004 0.00035 0.00032 2.05590 D1 -0.00329 0.00000 -0.00004 0.00004 0.00001 -0.00328 D2 3.13606 0.00000 0.00004 -0.00007 -0.00003 3.13603 D3 3.14099 0.00000 -0.00003 0.00003 0.00000 3.14099 D4 -0.00285 0.00000 0.00004 -0.00009 -0.00004 -0.00289 D5 0.00158 0.00000 0.00008 0.00006 0.00014 0.00172 D6 -3.13791 0.00000 0.00006 0.00008 0.00014 -3.13777 D7 3.14049 0.00000 0.00008 0.00007 0.00015 3.14064 D8 0.00100 0.00000 0.00006 0.00009 0.00015 0.00114 D9 0.00362 0.00000 -0.00008 -0.00018 -0.00025 0.00336 D10 3.11746 0.00000 -0.00032 0.00006 -0.00025 3.11721 D11 -3.13573 0.00000 -0.00015 -0.00006 -0.00021 -3.13594 D12 -0.02188 0.00000 -0.00039 0.00018 -0.00021 -0.02209 D13 -0.00223 0.00001 0.00014 0.00021 0.00035 -0.00188 D14 -3.12328 0.00001 0.00018 0.00032 0.00050 -3.12278 D15 -3.11400 0.00001 0.00040 -0.00005 0.00035 -3.11365 D16 0.04813 0.00001 0.00044 0.00006 0.00050 0.04863 D17 -1.21558 -0.00001 -0.00057 0.00040 -0.00017 -1.21575 D18 0.91538 0.00000 -0.00040 0.00044 0.00004 0.91541 D19 2.93553 0.00000 -0.00047 0.00047 0.00000 2.93553 D20 1.89697 0.00000 -0.00082 0.00065 -0.00017 1.89680 D21 -2.25526 0.00000 -0.00066 0.00069 0.00004 -2.25522 D22 -0.23510 0.00000 -0.00072 0.00072 0.00000 -0.23510 D23 0.00058 -0.00001 -0.00009 -0.00011 -0.00020 0.00038 D24 3.13914 0.00000 -0.00008 -0.00017 -0.00026 3.13889 D25 3.12267 -0.00001 -0.00013 -0.00021 -0.00034 3.12233 D26 -0.02195 -0.00001 -0.00012 -0.00028 -0.00040 -0.02235 D27 1.69522 0.00000 0.00016 -0.00033 -0.00017 1.69506 D28 -2.54639 0.00000 0.00031 -0.00026 0.00005 -2.54634 D29 -0.40368 0.00000 0.00018 -0.00036 -0.00018 -0.40387 D30 -1.42609 0.00000 0.00020 -0.00022 -0.00002 -1.42610 D31 0.61548 0.00001 0.00035 -0.00015 0.00020 0.61568 D32 2.75819 0.00000 0.00021 -0.00025 -0.00004 2.75816 D33 -0.00025 0.00000 -0.00002 -0.00003 -0.00004 -0.00029 D34 3.13925 0.00000 0.00000 -0.00005 -0.00004 3.13921 D35 -3.13881 0.00000 -0.00003 0.00004 0.00001 -3.13880 D36 0.00068 0.00000 -0.00001 0.00002 0.00001 0.00070 D37 0.84863 -0.00001 0.00041 -0.00104 -0.00063 0.84800 D38 -1.30844 0.00001 0.00053 -0.00103 -0.00050 -1.30894 D39 2.96387 0.00000 0.00036 -0.00104 -0.00068 2.96319 D40 0.79634 0.00000 -0.00036 0.00003 -0.00034 0.79600 D41 -1.18386 0.00000 -0.00044 -0.00013 -0.00057 -1.18443 D42 -1.32421 0.00000 -0.00036 0.00003 -0.00033 -1.32454 D43 2.97878 0.00000 -0.00044 -0.00012 -0.00056 2.97822 D44 2.96115 0.00000 -0.00043 0.00001 -0.00042 2.96073 D45 0.98096 0.00000 -0.00050 -0.00015 -0.00065 0.98031 D46 -1.06539 0.00001 0.00007 0.00068 0.00074 -1.06464 D47 0.88353 0.00000 -0.00002 0.00071 0.00069 0.88422 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.488341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4088 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,15) 1.1111 -DE/DX = 0.0 ! ! R15 R(10,18) 1.4271 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,16) 1.1082 -DE/DX = 0.0 ! ! R18 R(11,17) 1.8229 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6875 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7156 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1588 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1254 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8296 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5014 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6689 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5317 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6908 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7569 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2009 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9306 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8585 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8194 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.628 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5524 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9025 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0316 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0659 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5176 -DE/DX = 0.0 ! ! A20 A(3,10,15) 111.832 -DE/DX = 0.0 ! ! A21 A(3,10,18) 114.6737 -DE/DX = 0.0 ! ! A22 A(7,10,15) 109.365 -DE/DX = 0.0 ! ! A23 A(7,10,18) 107.8591 -DE/DX = 0.0 ! ! A24 A(15,10,18) 102.191 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.64 -DE/DX = 0.0 ! ! A26 A(4,11,16) 110.9409 -DE/DX = 0.0 ! ! A27 A(4,11,17) 113.6931 -DE/DX = 0.0 ! ! A28 A(14,11,16) 106.1912 -DE/DX = 0.0 ! ! A29 A(14,11,17) 107.429 -DE/DX = 0.0 ! ! A30 A(16,11,17) 108.6186 -DE/DX = 0.0 ! ! A31 A(11,17,18) 97.1979 -DE/DX = 0.0 ! ! A32 A(11,17,19) 107.59 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.791 -DE/DX = 0.0 ! ! A34 A(10,18,17) 117.7762 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1884 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.683 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1631 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0907 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7891 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9369 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.057 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2073 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6175 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6639 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2537 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1278 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9508 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.4193 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.7577 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -69.6478 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 52.4471 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) 168.1933 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 108.6884 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -129.2166 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) -13.4705 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0332 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8597 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.9158 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2577 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 97.1291 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -145.8976 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -23.1294 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -81.7087 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 35.2645 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 158.0327 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0141 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8657 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8408 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.039 -DE/DX = 0.0 ! ! D37 D(3,10,18,17) 48.6228 -DE/DX = 0.0 ! ! D38 D(7,10,18,17) -74.9679 -DE/DX = 0.0 ! ! D39 D(15,10,18,17) 169.817 -DE/DX = 0.0 ! ! D40 D(4,11,17,18) 45.6267 -DE/DX = 0.0 ! ! D41 D(4,11,17,19) -67.8301 -DE/DX = 0.0 ! ! D42 D(14,11,17,18) -75.8716 -DE/DX = 0.0 ! ! D43 D(14,11,17,19) 170.6716 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 169.6615 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) 56.2047 -DE/DX = 0.0 ! ! D46 D(11,17,18,10) -61.0421 -DE/DX = 0.0 ! ! D47 D(19,17,18,10) 50.6225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555544 1.008132 0.151209 2 6 0 -0.483298 1.892657 0.051272 3 6 0 0.794555 1.531379 0.514096 4 6 0 0.992396 0.260955 1.080169 5 6 0 -0.097632 -0.626516 1.175155 6 6 0 -1.360307 -0.258096 0.715386 7 1 0 2.148269 2.652027 -0.745685 8 1 0 -2.539970 1.299271 -0.209983 9 1 0 -0.638063 2.875608 -0.393280 10 6 0 1.891674 2.545556 0.330993 11 6 0 2.307843 -0.191879 1.614928 12 1 0 0.048381 -1.613751 1.610588 13 1 0 -2.193660 -0.954510 0.792872 14 1 0 2.335010 -0.042457 2.714086 15 1 0 1.609501 3.538367 0.742415 16 1 0 2.450986 -1.277869 1.447080 17 16 0 3.732102 0.699067 0.907428 18 8 0 3.095200 2.256037 1.041187 19 8 0 3.831846 0.323874 -0.504188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434838 1.406284 0.000000 4 C 2.813048 2.428735 1.404834 0.000000 5 C 2.417860 2.785334 2.426831 1.408825 0.000000 6 C 1.399909 2.415767 2.808232 2.436738 1.393366 7 H 4.150306 2.852530 2.162277 3.222889 4.413903 8 H 1.088263 2.156446 3.420120 3.901308 3.404744 9 H 2.150745 1.089849 2.163949 3.415532 3.875168 10 C 3.778797 2.478914 1.505242 2.566977 3.838227 11 C 4.302123 3.818479 2.543913 1.490445 2.483671 12 H 3.402445 3.874151 3.413344 2.164955 1.088832 13 H 2.161224 3.403185 3.897024 3.422112 2.155703 14 H 4.775823 4.333371 3.112863 2.136435 2.937206 15 H 4.095012 2.750609 2.178134 3.352063 4.521927 16 H 4.791384 4.539882 3.392064 2.151763 2.644552 17 S 5.350382 4.463996 3.078415 2.779887 4.061491 18 O 4.896809 3.730633 2.468992 2.898906 4.303630 19 O 5.470076 4.624942 3.423465 3.252172 4.377697 6 7 8 9 10 6 C 0.000000 7 H 4.786820 0.000000 8 H 2.161783 4.908820 0.000000 9 H 3.401599 2.817415 2.477031 0.000000 10 C 4.310870 1.111941 4.635229 2.651995 0.000000 11 C 3.777418 3.699427 5.390280 4.703269 3.052087 12 H 2.150253 5.306450 4.301132 4.963974 4.725985 13 H 1.088795 5.850352 2.491020 4.300772 5.399422 14 H 4.206741 4.389206 5.840877 5.197114 3.545911 15 H 4.820127 1.813922 4.810273 2.603959 1.111109 16 H 4.012638 4.510425 5.856377 5.493680 4.022071 17 S 5.185140 3.009213 6.399042 5.052477 2.670014 18 O 5.126261 2.060679 5.851151 4.047075 1.427119 19 O 5.365120 2.883236 6.452751 5.148178 3.065562 11 12 13 14 15 11 C 0.000000 12 H 2.669627 0.000000 13 H 4.639064 2.475885 0.000000 14 H 1.109601 2.985858 5.003175 0.000000 15 H 3.894059 5.452994 5.886640 4.151644 0.000000 16 H 1.108167 2.431474 4.701626 1.773413 4.939714 17 S 1.822870 4.406060 6.153219 2.401195 3.548844 18 O 2.634654 4.958083 6.192036 2.942712 1.985178 19 O 2.660684 4.747766 6.294709 3.568194 4.101927 16 17 18 19 16 H 0.000000 17 S 2.416766 0.000000 18 O 3.615003 1.687511 0.000000 19 O 2.877465 1.464029 2.581490 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 3.059455 0.528727 0.272308 2 6 0 1.917696 1.319829 0.159935 3 6 0 0.662669 0.741133 -0.100169 4 6 0 0.559180 -0.652477 -0.244045 5 6 0 1.719053 -1.443549 -0.127061 6 6 0 2.958251 -0.860127 0.128823 7 1 0 -0.744458 2.090146 0.835566 8 1 0 4.025320 0.988129 0.473232 9 1 0 1.999653 2.400224 0.277413 10 6 0 -0.512622 1.678896 -0.171181 11 6 0 -0.727495 -1.342846 -0.542851 12 1 0 1.646464 -2.524578 -0.235056 13 1 0 3.846418 -1.483421 0.219043 14 1 0 -0.801217 -1.538989 -1.632487 15 1 0 -0.330858 2.516403 -0.878363 16 1 0 -0.770149 -2.333002 -0.047062 17 16 0 -2.201727 -0.385904 -0.059368 18 8 0 -1.707470 1.098189 -0.692513 19 8 0 -2.225114 -0.317933 1.402895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488754 0.7369309 0.6156307 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201283 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119035 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 0.852890 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019474 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805150 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844767 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807101 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572239 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 6.691585 Mulliken charges: 1 1 C -0.158011 2 C -0.142169 3 C -0.092757 4 C 0.103067 5 C -0.201283 6 C -0.119035 7 H 0.147110 8 H 0.149182 9 H 0.147644 10 C -0.019474 11 C -0.606975 12 H 0.152065 13 H 0.145595 14 H 0.194850 15 H 0.155233 16 H 0.192899 17 S 1.215882 18 O -0.572239 19 O -0.691585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008829 2 C 0.005475 3 C -0.092757 4 C 0.103067 5 C -0.049218 6 C 0.026560 10 C 0.282870 11 C -0.219226 17 S 1.215882 18 O -0.572239 19 O -0.691585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240148020D+02 E-N=-6.145790971790D+02 KE=-3.440770866059D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|YTS15|19-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-1.5555435559,1.0081321497,0.1512089172|C,-0.48329 76794,1.892656587,0.0512716028|C,0.7945547768,1.5313794258,0.514096309 |C,0.9923959875,0.260954538,1.0801687848|C,-0.0976318138,-0.6265162355 ,1.1751547|C,-1.3603069317,-0.2580955413,0.715386315|H,2.1482693292,2. 6520267537,-0.7456850904|H,-2.539969825,1.2992711262,-0.2099829927|H,- 0.6380632435,2.8756078367,-0.3932801462|C,1.8916743329,2.5455561039,0. 3309933233|C,2.3078433473,-0.1918794093,1.6149277178|H,0.0483807646,-1 .6137510522,1.6105883672|H,-2.1936603108,-0.9545101179,0.7928724246|H, 2.3350101374,-0.042456962,2.7140857657|H,1.6095014088,3.5383670998,0.7 424154872|H,2.4509859347,-1.2778685359,1.4470801744|S,3.7321024518,0.6 990665812,0.9074282271|O,3.0951995193,2.2560372568,1.0411874771|O,3.83 18464698,0.3238735654,-0.5041883639||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0780082|RMSD=3.243e-009|RMSF=2.420e-005|Dipole=-0.5963625,-0.0 790894,1.0916995|PG=C01 [X(C8H8O2S1)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS 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 Sun Nov 19 21:00:18 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5555435559,1.0081321497,0.1512089172 C,0,-0.4832976794,1.892656587,0.0512716028 C,0,0.7945547768,1.5313794258,0.514096309 C,0,0.9923959875,0.260954538,1.0801687848 C,0,-0.0976318138,-0.6265162355,1.1751547 C,0,-1.3603069317,-0.2580955413,0.715386315 H,0,2.1482693292,2.6520267537,-0.7456850904 H,0,-2.539969825,1.2992711262,-0.2099829927 H,0,-0.6380632435,2.8756078367,-0.3932801462 C,0,1.8916743329,2.5455561039,0.3309933233 C,0,2.3078433473,-0.1918794093,1.6149277178 H,0,0.0483807646,-1.6137510522,1.6105883672 H,0,-2.1936603108,-0.9545101179,0.7928724246 H,0,2.3350101374,-0.042456962,2.7140857657 H,0,1.6095014088,3.5383670998,0.7424154872 H,0,2.4509859347,-1.2778685359,1.4470801744 S,0,3.7321024518,0.6990665812,0.9074282271 O,0,3.0951995193,2.2560372568,1.0411874771 O,0,3.8318464698,0.3238735654,-0.5041883639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3936 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4088 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.1111 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.8229 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7156 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1588 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1254 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8296 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5014 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6689 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5317 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6908 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7569 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2009 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9306 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8585 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8194 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.628 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5524 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9025 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0316 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0659 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5176 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 111.832 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 114.6737 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 109.365 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 107.8591 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 102.191 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.64 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 110.9409 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 113.6931 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 106.1912 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 107.429 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 108.6186 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 97.1979 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 107.59 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.791 calculate D2E/DX2 analytically ! ! A34 A(10,18,17) 117.7762 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1884 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.683 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1631 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0907 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7891 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9369 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.057 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2073 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6175 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6639 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2537 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1278 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9508 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.4193 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.7577 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -69.6478 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 52.4471 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) 168.1933 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 108.6884 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -129.2166 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) -13.4705 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0332 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8597 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.9158 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2577 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 97.1291 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -145.8976 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -23.1294 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -81.7087 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 35.2645 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 158.0327 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0141 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8657 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8408 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.039 calculate D2E/DX2 analytically ! ! D37 D(3,10,18,17) 48.6228 calculate D2E/DX2 analytically ! ! D38 D(7,10,18,17) -74.9679 calculate D2E/DX2 analytically ! ! D39 D(15,10,18,17) 169.817 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,18) 45.6267 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,19) -67.8301 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,18) -75.8716 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,19) 170.6716 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 169.6615 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) 56.2047 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,10) -61.0421 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,10) 50.6225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555544 1.008132 0.151209 2 6 0 -0.483298 1.892657 0.051272 3 6 0 0.794555 1.531379 0.514096 4 6 0 0.992396 0.260955 1.080169 5 6 0 -0.097632 -0.626516 1.175155 6 6 0 -1.360307 -0.258096 0.715386 7 1 0 2.148269 2.652027 -0.745685 8 1 0 -2.539970 1.299271 -0.209983 9 1 0 -0.638063 2.875608 -0.393280 10 6 0 1.891674 2.545556 0.330993 11 6 0 2.307843 -0.191879 1.614928 12 1 0 0.048381 -1.613751 1.610588 13 1 0 -2.193660 -0.954510 0.792872 14 1 0 2.335010 -0.042457 2.714086 15 1 0 1.609501 3.538367 0.742415 16 1 0 2.450986 -1.277869 1.447080 17 16 0 3.732102 0.699067 0.907428 18 8 0 3.095200 2.256037 1.041187 19 8 0 3.831846 0.323874 -0.504188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.434838 1.406284 0.000000 4 C 2.813048 2.428735 1.404834 0.000000 5 C 2.417860 2.785334 2.426831 1.408825 0.000000 6 C 1.399909 2.415767 2.808232 2.436738 1.393366 7 H 4.150306 2.852530 2.162277 3.222889 4.413903 8 H 1.088263 2.156446 3.420120 3.901308 3.404744 9 H 2.150745 1.089849 2.163949 3.415532 3.875168 10 C 3.778797 2.478914 1.505242 2.566977 3.838227 11 C 4.302123 3.818479 2.543913 1.490445 2.483671 12 H 3.402445 3.874151 3.413344 2.164955 1.088832 13 H 2.161224 3.403185 3.897024 3.422112 2.155703 14 H 4.775823 4.333371 3.112863 2.136435 2.937206 15 H 4.095012 2.750609 2.178134 3.352063 4.521927 16 H 4.791384 4.539882 3.392064 2.151763 2.644552 17 S 5.350382 4.463996 3.078415 2.779887 4.061491 18 O 4.896809 3.730633 2.468992 2.898906 4.303630 19 O 5.470076 4.624942 3.423465 3.252172 4.377697 6 7 8 9 10 6 C 0.000000 7 H 4.786820 0.000000 8 H 2.161783 4.908820 0.000000 9 H 3.401599 2.817415 2.477031 0.000000 10 C 4.310870 1.111941 4.635229 2.651995 0.000000 11 C 3.777418 3.699427 5.390280 4.703269 3.052087 12 H 2.150253 5.306450 4.301132 4.963974 4.725985 13 H 1.088795 5.850352 2.491020 4.300772 5.399422 14 H 4.206741 4.389206 5.840877 5.197114 3.545911 15 H 4.820127 1.813922 4.810273 2.603959 1.111109 16 H 4.012638 4.510425 5.856377 5.493680 4.022071 17 S 5.185140 3.009213 6.399042 5.052477 2.670014 18 O 5.126261 2.060679 5.851151 4.047075 1.427119 19 O 5.365120 2.883236 6.452751 5.148178 3.065562 11 12 13 14 15 11 C 0.000000 12 H 2.669627 0.000000 13 H 4.639064 2.475885 0.000000 14 H 1.109601 2.985858 5.003175 0.000000 15 H 3.894059 5.452994 5.886640 4.151644 0.000000 16 H 1.108167 2.431474 4.701626 1.773413 4.939714 17 S 1.822870 4.406060 6.153219 2.401195 3.548844 18 O 2.634654 4.958083 6.192036 2.942712 1.985178 19 O 2.660684 4.747766 6.294709 3.568194 4.101927 16 17 18 19 16 H 0.000000 17 S 2.416766 0.000000 18 O 3.615003 1.687511 0.000000 19 O 2.877465 1.464029 2.581490 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 3.059455 0.528727 0.272308 2 6 0 1.917696 1.319829 0.159935 3 6 0 0.662669 0.741133 -0.100169 4 6 0 0.559180 -0.652477 -0.244045 5 6 0 1.719053 -1.443549 -0.127061 6 6 0 2.958251 -0.860127 0.128823 7 1 0 -0.744458 2.090146 0.835566 8 1 0 4.025320 0.988129 0.473232 9 1 0 1.999653 2.400224 0.277413 10 6 0 -0.512622 1.678896 -0.171181 11 6 0 -0.727495 -1.342846 -0.542851 12 1 0 1.646464 -2.524578 -0.235056 13 1 0 3.846418 -1.483421 0.219043 14 1 0 -0.801217 -1.538989 -1.632487 15 1 0 -0.330858 2.516403 -0.878363 16 1 0 -0.770149 -2.333002 -0.047062 17 16 0 -2.201727 -0.385904 -0.059368 18 8 0 -1.707470 1.098189 -0.692513 19 8 0 -2.225114 -0.317933 1.402895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488754 0.7369309 0.6156307 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 343.1240148020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_p_FINAL_OPTMIN.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081893714E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158011 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142169 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092757 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896933 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201283 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119035 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 0.852890 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019474 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606975 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847935 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 0.854405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.805150 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844767 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807101 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572239 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 6.691585 Mulliken charges: 1 1 C -0.158011 2 C -0.142169 3 C -0.092757 4 C 0.103067 5 C -0.201283 6 C -0.119035 7 H 0.147110 8 H 0.149182 9 H 0.147644 10 C -0.019474 11 C -0.606975 12 H 0.152065 13 H 0.145595 14 H 0.194850 15 H 0.155233 16 H 0.192899 17 S 1.215882 18 O -0.572239 19 O -0.691585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008829 2 C 0.005475 3 C -0.092757 4 C 0.103067 5 C -0.049218 6 C 0.026560 10 C 0.282870 11 C -0.219226 17 S 1.215882 18 O -0.572239 19 O -0.691585 APT charges: 1 1 C -0.241830 2 C -0.124435 3 C -0.109761 4 C 0.192379 5 C -0.242752 6 C -0.133486 7 H 0.113394 8 H 0.188372 9 H 0.170479 10 C 0.083828 11 C -0.813875 12 H 0.178505 13 H 0.180702 14 H 0.200805 15 H 0.131758 16 H 0.217876 17 S 1.564275 18 O -0.781067 19 O -0.775153 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053457 2 C 0.046044 3 C -0.109761 4 C 0.192379 5 C -0.064247 6 C 0.047216 10 C 0.328980 11 C -0.395194 17 S 1.564275 18 O -0.781067 19 O -0.775153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240148020D+02 E-N=-6.145790971856D+02 KE=-3.440770866045D+01 Exact polarizability: 119.840 -0.605 102.520 1.174 0.690 50.098 Approx polarizability: 87.921 0.831 93.837 2.992 0.625 44.302 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5576 -0.1047 -0.0857 0.9550 1.2346 2.8706 Low frequencies --- 28.0684 97.3025 141.4354 Diagonal vibrational polarizability: 183.1320027 48.5837571 58.4382345 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 -- 28.0676 97.3024 141.4354 Red. masses -- 4.1180 5.3542 2.9740 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7002 9.0405 11.4339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.11 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 8 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 9 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 11 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 12 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.20 13 1 -0.09 -0.04 0.22 0.05 0.05 -0.29 -0.05 -0.01 0.14 14 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 15 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 16 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 17 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 18 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 19 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5620 254.8578 294.4436 Red. masses -- 3.1012 3.3821 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3679 3.3202 19.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 7 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 8 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 11 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 14 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 15 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.09 0.23 0.21 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 18 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 339.0017 393.0337 410.0870 Red. masses -- 5.8876 9.0070 2.4850 Frc consts -- 0.3987 0.8198 0.2462 IR Inten -- 20.3592 26.3184 12.1327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 2 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 3 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 5 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 6 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 7 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 8 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 9 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 10 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.02 0.00 11 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 12 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 13 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 14 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 15 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 16 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 17 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 18 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0805 454.8336 568.7208 Red. masses -- 6.2519 2.6999 6.2560 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6903 1.4224 1.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 8 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 9 1 -0.05 0.07 0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 10 6 0.21 -0.03 0.02 0.06 0.01 0.01 0.08 -0.16 -0.02 11 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 12 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 14 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 15 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 16 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 17 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 18 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 19 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8649 639.1910 663.1185 Red. masses -- 6.2081 3.4266 5.8088 Frc consts -- 1.3783 0.8248 1.5049 IR Inten -- 36.0227 26.4310 68.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 2 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 3 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 4 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 5 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 6 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 7 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 8 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 9 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 10 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 11 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 12 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 13 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 14 1 0.05 0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 15 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 16 1 0.12 0.12 0.07 0.05 0.15 0.23 -0.17 -0.11 -0.20 17 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 18 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 19 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0132 792.7607 828.0717 Red. masses -- 4.9321 1.2669 4.6027 Frc consts -- 1.6216 0.4691 1.8595 IR Inten -- 22.7576 47.7882 13.0763 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.31 0.39 0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 15 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 16 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 17 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8663 873.4664 897.5161 Red. masses -- 1.9680 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3092 16.6358 10.1594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 8 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 0.05 0.02 -0.43 14 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 15 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 16 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 18 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8700 971.1853 984.4330 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2857 8.7454 0.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 8 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 9 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 10 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.04 -0.47 -0.06 -0.04 0.41 -0.04 -0.02 0.25 13 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 14 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 15 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 16 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 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 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 19 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0278 1070.2455 1092.8896 Red. masses -- 2.3493 5.3046 1.7027 Frc consts -- 1.5495 3.5799 1.1982 IR Inten -- 95.9842 124.0704 39.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 2 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 3 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 -0.03 -0.05 0.00 4 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 5 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 6 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 7 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 8 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 11 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 12 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 13 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 14 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 15 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 16 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 17 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 18 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6039 1151.5134 1155.3837 Red. masses -- 5.7590 1.2212 1.3544 Frc consts -- 4.2154 0.9540 1.0652 IR Inten -- 37.0849 4.8377 4.0765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 -0.02 0.01 0.00 0.00 0.08 0.05 0.02 2 6 -0.01 0.00 0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 -0.04 0.01 -0.06 0.03 0.03 0.00 -0.01 4 6 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.01 5 6 -0.02 0.11 0.01 0.00 0.04 0.00 -0.05 -0.05 -0.01 6 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 0.01 7 1 -0.26 0.10 0.00 0.59 0.07 0.14 -0.19 -0.01 -0.04 8 1 -0.07 -0.07 -0.02 0.08 -0.15 0.00 -0.16 0.52 0.02 9 1 0.07 -0.01 -0.03 -0.28 0.07 -0.01 -0.39 0.09 -0.06 10 6 0.33 0.26 0.15 0.00 0.04 0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 0.07 0.05 0.03 0.03 0.02 -0.48 -0.02 -0.08 13 1 -0.08 -0.05 -0.02 -0.18 -0.30 -0.06 -0.17 -0.40 -0.06 14 1 -0.05 0.05 0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 15 1 0.61 0.10 0.18 -0.58 0.00 -0.17 0.16 0.01 0.04 16 1 0.03 0.10 0.12 -0.01 0.05 0.07 -0.02 0.00 0.01 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.28 -0.18 -0.09 -0.01 0.00 -0.05 -0.01 -0.01 0.01 19 8 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4991 1204.4498 1234.9997 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2199 39.4289 44.0854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 15 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7027 1245.3281 1275.7741 Red. masses -- 1.1665 1.2192 1.4378 Frc consts -- 1.0614 1.1140 1.3787 IR Inten -- 19.1173 4.0944 45.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 5 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 8 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 15 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 16 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1378 1304.3026 1347.7596 Red. masses -- 2.0723 1.3130 4.2124 Frc consts -- 2.0071 1.3161 4.5083 IR Inten -- 32.7402 16.5545 1.8456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 8 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 15 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 16 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 17 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8997 1535.4650 1645.0392 Red. masses -- 4.6876 4.9086 10.4031 Frc consts -- 6.0324 6.8185 16.5869 IR Inten -- 18.4566 35.5811 0.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.18 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 0.00 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 8 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.03 -0.14 -0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 10 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 13 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 14 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 15 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 16 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 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 43 44 45 A A A Frequencies -- 1647.5985 2647.8744 2663.4585 Red. masses -- 10.6784 1.0840 1.0861 Frc consts -- 17.0789 4.4779 4.5395 IR Inten -- 16.6978 51.2337 102.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.27 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 0.01 8 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 11 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 -0.03 0.00 0.00 -0.01 0.06 0.16 0.71 15 1 0.14 -0.02 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 16 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5632 2732.0748 2747.7491 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5851 102.8504 26.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -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 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 15 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 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 -- 2752.4812 2757.7657 2767.2953 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0358 205.8578 130.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 15 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 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 -- 839.853812448.996602931.53195 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14888 0.73693 0.61563 Zero-point vibrational energy 355785.3 (Joules/Mol) 85.03474 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.38 140.00 203.49 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.40 818.26 883.21 919.65 954.08 1074.78 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.84 1572.42 1603.66 1656.77 1662.34 1672.57 1732.93 1776.89 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.37 2209.19 2366.84 2370.52 3809.70 3832.12 3901.33 3930.84 3953.39 3960.20 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.879 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136435D-45 -45.865073 -105.608233 Total V=0 0.292246D+17 16.465749 37.913788 Vib (Bot) 0.181311D-59 -59.741577 -137.560064 Vib (Bot) 1 0.737742D+01 0.867904 1.998424 Vib (Bot) 2 0.211026D+01 0.324336 0.746811 Vib (Bot) 3 0.143710D+01 0.157487 0.362626 Vib (Bot) 4 0.874871D+00 -0.058056 -0.133679 Vib (Bot) 5 0.764030D+00 -0.116890 -0.269149 Vib (Bot) 6 0.647891D+00 -0.188498 -0.434033 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455789D+00 -0.341236 -0.785725 Vib (Bot) 9 0.431398D+00 -0.365122 -0.840724 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375550D+00 -0.425332 -0.979363 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239771D+00 -0.620204 -1.428073 Vib (V=0) 0.388370D+03 2.589245 5.961958 Vib (V=0) 1 0.789434D+01 0.897316 2.066147 Vib (V=0) 2 0.266869D+01 0.426297 0.981586 Vib (V=0) 3 0.202160D+01 0.305694 0.703887 Vib (V=0) 4 0.150767D+01 0.178306 0.410566 Vib (V=0) 5 0.141309D+01 0.150171 0.345782 Vib (V=0) 6 0.131839D+01 0.120044 0.276411 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117657D+01 0.070617 0.162601 Vib (V=0) 9 0.116038D+01 0.064601 0.148749 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118077 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879002D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020161 0.000054253 -0.000020412 2 6 -0.000057253 0.000005874 -0.000009559 3 6 0.000032604 -0.000041591 0.000009834 4 6 0.000016509 0.000033341 -0.000013445 5 6 -0.000067010 -0.000011976 -0.000010464 6 6 0.000035121 -0.000040263 0.000031675 7 1 -0.000000309 -0.000014056 0.000008564 8 1 -0.000003455 -0.000006427 0.000005981 9 1 0.000006092 -0.000002015 0.000005364 10 6 -0.000006472 0.000035031 0.000000533 11 6 -0.000011313 -0.000013796 0.000027285 12 1 0.000011250 -0.000001462 -0.000003557 13 1 -0.000005597 0.000003152 -0.000006062 14 1 -0.000006005 0.000005036 -0.000008611 15 1 0.000000334 -0.000014671 0.000000386 16 1 0.000010612 0.000005118 -0.000004613 17 16 -0.000002482 0.000054344 -0.000023587 18 8 0.000031132 -0.000058899 -0.000022484 19 8 -0.000003921 0.000009007 0.000033174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067010 RMS 0.000024198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060803 RMS 0.000011695 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37867 0.40882 Eigenvalues --- 0.48195 0.49693 0.52485 0.53148 0.53979 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 68.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061234 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R5 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R9 2.81653 0.00001 0.00000 -0.00001 -0.00001 2.81652 R10 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R11 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R14 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R15 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R16 2.09684 -0.00001 0.00000 -0.00005 -0.00005 2.09679 R17 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 R18 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R19 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76661 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A2 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A3 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A4 2.10887 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A5 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A6 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A7 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A8 2.03664 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A9 2.15997 0.00000 0.00000 0.00010 0.00010 2.16006 A10 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A11 2.14554 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A12 2.05702 0.00001 0.00000 0.00006 0.00006 2.05707 A13 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A14 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A15 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A16 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A17 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A18 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A19 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A20 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A21 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A22 1.90878 0.00001 0.00000 0.00019 0.00019 1.90897 A23 1.88250 0.00000 0.00000 -0.00016 -0.00016 1.88234 A24 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A25 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A26 1.93628 0.00001 0.00000 0.00016 0.00016 1.93645 A27 1.98432 0.00000 0.00000 -0.00007 -0.00007 1.98425 A28 1.85339 0.00000 0.00000 0.00013 0.00013 1.85352 A29 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A30 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A31 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A32 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A33 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 A34 2.05558 0.00001 0.00000 0.00044 0.00044 2.05603 D1 -0.00329 0.00000 0.00000 -0.00012 -0.00012 -0.00340 D2 3.13606 0.00000 0.00000 -0.00010 -0.00010 3.13596 D3 3.14099 0.00000 0.00000 -0.00013 -0.00013 3.14086 D4 -0.00285 0.00000 0.00000 -0.00012 -0.00012 -0.00297 D5 0.00158 0.00000 0.00000 0.00027 0.00027 0.00185 D6 -3.13791 0.00000 0.00000 0.00029 0.00029 -3.13762 D7 3.14049 0.00000 0.00000 0.00029 0.00029 3.14078 D8 0.00100 0.00000 0.00000 0.00031 0.00031 0.00131 D9 0.00362 0.00000 0.00000 -0.00032 -0.00032 0.00330 D10 3.11746 0.00000 0.00000 -0.00033 -0.00033 3.11714 D11 -3.13573 0.00000 0.00000 -0.00033 -0.00033 -3.13606 D12 -0.02188 0.00000 0.00000 -0.00034 -0.00034 -0.02222 D13 -0.00223 0.00001 0.00000 0.00059 0.00059 -0.00164 D14 -3.12328 0.00001 0.00000 0.00088 0.00088 -3.12240 D15 -3.11400 0.00001 0.00000 0.00060 0.00060 -3.11340 D16 0.04813 0.00001 0.00000 0.00089 0.00089 0.04902 D17 -1.21558 -0.00001 0.00000 0.00005 0.00005 -1.21553 D18 0.91538 0.00000 0.00000 0.00019 0.00019 0.91557 D19 2.93553 0.00000 0.00000 0.00028 0.00028 2.93580 D20 1.89697 0.00000 0.00000 0.00004 0.00004 1.89702 D21 -2.25526 0.00000 0.00000 0.00018 0.00018 -2.25507 D22 -0.23510 0.00000 0.00000 0.00027 0.00027 -0.23484 D23 0.00058 -0.00001 0.00000 -0.00044 -0.00044 0.00014 D24 3.13914 0.00000 0.00000 -0.00047 -0.00047 3.13867 D25 3.12267 -0.00001 0.00000 -0.00072 -0.00072 3.12195 D26 -0.02195 -0.00001 0.00000 -0.00075 -0.00075 -0.02270 D27 1.69522 0.00000 0.00000 -0.00099 -0.00099 1.69423 D28 -2.54639 0.00000 0.00000 -0.00080 -0.00080 -2.54719 D29 -0.40368 0.00000 0.00000 -0.00094 -0.00094 -0.40462 D30 -1.42609 0.00000 0.00000 -0.00071 -0.00071 -1.42680 D31 0.61548 0.00001 0.00000 -0.00051 -0.00051 0.61497 D32 2.75819 0.00000 0.00000 -0.00065 -0.00065 2.75754 D33 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D34 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D35 -3.13881 0.00000 0.00000 0.00004 0.00004 -3.13877 D36 0.00068 0.00000 0.00000 0.00002 0.00002 0.00070 D37 0.84863 -0.00001 0.00000 -0.00106 -0.00106 0.84757 D38 -1.30844 0.00001 0.00000 -0.00084 -0.00084 -1.30928 D39 2.96387 0.00000 0.00000 -0.00099 -0.00099 2.96288 D40 0.79634 0.00000 0.00000 0.00013 0.00013 0.79646 D41 -1.18386 0.00000 0.00000 -0.00009 -0.00009 -1.18395 D42 -1.32421 0.00000 0.00000 0.00026 0.00026 -1.32395 D43 2.97878 0.00000 0.00000 0.00004 0.00004 2.97883 D44 2.96115 0.00000 0.00000 0.00017 0.00017 2.96132 D45 0.98096 0.00000 0.00000 -0.00005 -0.00005 0.98091 D46 -1.06539 0.00001 0.00000 0.00084 0.00084 -1.06454 D47 0.88353 0.00000 0.00000 0.00083 0.00083 0.88435 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002148 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-8.153397D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|YTS15|19-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.5555435559,1.0081321497,0.1512089172|C,-0. 4832976794,1.892656587,0.0512716028|C,0.7945547768,1.5313794258,0.5140 96309|C,0.9923959875,0.260954538,1.0801687848|C,-0.0976318138,-0.62651 62355,1.1751547|C,-1.3603069317,-0.2580955413,0.715386315|H,2.14826932 92,2.6520267537,-0.7456850904|H,-2.539969825,1.2992711262,-0.209982992 7|H,-0.6380632435,2.8756078367,-0.3932801462|C,1.8916743329,2.54555610 39,0.3309933233|C,2.3078433473,-0.1918794093,1.6149277178|H,0.04838076 46,-1.6137510522,1.6105883672|H,-2.1936603108,-0.9545101179,0.79287242 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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 Sun Nov 19 21:00:23 2017.