Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3932. 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 17-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercis e 3\endo product PM6.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; ---------------- endo product PM6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.81799 -1.07067 0.065 C -1.58637 -1.39147 0.6364 C -0.53588 -0.45918 0.62355 C -0.72848 0.80045 0.02491 C -1.96892 1.10935 -0.55392 C -3.01071 0.18125 -0.53057 H -3.62879 -1.7977 0.07706 H -1.43692 -2.37049 1.08791 H -2.12072 2.07794 -1.02921 H -3.97008 0.428 -0.98148 C 0.35733 1.8362 0.00149 H 0.32938 2.45963 0.92104 H 0.28692 2.4939 -0.89072 C 0.78846 -0.80216 1.20226 H 0.96161 -0.2706 2.15658 H 0.88956 -1.87907 1.42319 O 1.70095 1.33588 -0.04321 S 2.08518 -0.29055 0.00737 O 1.80768 -0.9799 -1.24789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,7) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,8) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,14) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,9) 1.0895 estimate D2E/DX2 ! ! R12 R(6,10) 1.0884 estimate D2E/DX2 ! ! R13 R(11,12) 1.1113 estimate D2E/DX2 ! ! R14 R(11,13) 1.1107 estimate D2E/DX2 ! ! R15 R(11,17) 1.4344 estimate D2E/DX2 ! ! R16 R(14,15) 1.106 estimate D2E/DX2 ! ! R17 R(14,16) 1.104 estimate D2E/DX2 ! ! R18 R(14,18) 1.836 estimate D2E/DX2 ! ! R19 R(17,18) 1.672 estimate D2E/DX2 ! ! R20 R(18,19) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0996 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9469 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.9524 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2572 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.865 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.8765 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6982 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.6625 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.618 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.556 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6774 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7628 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4397 estimate D2E/DX2 ! ! A14 A(4,5,9) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.6394 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9469 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0279 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0237 estimate D2E/DX2 ! ! A19 A(4,11,12) 110.858 estimate D2E/DX2 ! ! A20 A(4,11,13) 112.0464 estimate D2E/DX2 ! ! A21 A(4,11,17) 115.942 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.3238 estimate D2E/DX2 ! ! A23 A(12,11,17) 104.182 estimate D2E/DX2 ! ! A24 A(13,11,17) 103.9392 estimate D2E/DX2 ! ! A25 A(3,14,15) 111.3932 estimate D2E/DX2 ! ! A26 A(3,14,16) 112.6349 estimate D2E/DX2 ! ! A27 A(3,14,18) 108.1674 estimate D2E/DX2 ! ! A28 A(15,14,16) 106.3686 estimate D2E/DX2 ! ! A29 A(15,14,18) 108.4847 estimate D2E/DX2 ! ! A30 A(16,14,18) 109.7174 estimate D2E/DX2 ! ! A31 A(11,17,18) 123.6144 estimate D2E/DX2 ! ! A32 A(14,18,17) 97.3797 estimate D2E/DX2 ! ! A33 A(14,18,19) 107.0969 estimate D2E/DX2 ! ! A34 A(17,18,19) 112.9517 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3193 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.2668 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9494 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.3633 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0611 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.6193 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.569 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0107 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -178.627 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 179.2734 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 0.959 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.209 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 178.2607 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -2.4588 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -107.6002 estimate D2E/DX2 ! ! D18 D(2,3,14,16) 11.8246 estimate D2E/DX2 ! ! D19 D(2,3,14,18) 133.2605 estimate D2E/DX2 ! ! D20 D(4,3,14,15) 74.0841 estimate D2E/DX2 ! ! D21 D(4,3,14,16) -166.4912 estimate D2E/DX2 ! ! D22 D(4,3,14,18) -45.0553 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.2769 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -178.8494 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -87.5886 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 149.9759 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 30.8961 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 91.6975 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -30.738 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -149.8178 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4485 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9932 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.2813 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.2769 estimate D2E/DX2 ! ! D37 D(4,11,17,18) -3.1453 estimate D2E/DX2 ! ! D38 D(12,11,17,18) 118.9503 estimate D2E/DX2 ! ! D39 D(13,11,17,18) -126.5691 estimate D2E/DX2 ! ! D40 D(3,14,18,17) 59.2816 estimate D2E/DX2 ! ! D41 D(3,14,18,19) -57.541 estimate D2E/DX2 ! ! D42 D(15,14,18,17) -61.6817 estimate D2E/DX2 ! ! D43 D(15,14,18,19) -178.5042 estimate D2E/DX2 ! ! D44 D(16,14,18,17) -177.4964 estimate D2E/DX2 ! ! D45 D(16,14,18,19) 65.681 estimate D2E/DX2 ! ! D46 D(11,17,18,14) -37.4401 estimate D2E/DX2 ! ! D47 D(11,17,18,19) 74.6942 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 -2.817987 -1.070668 0.065002 2 6 0 -1.586365 -1.391474 0.636402 3 6 0 -0.535878 -0.459182 0.623554 4 6 0 -0.728478 0.800446 0.024914 5 6 0 -1.968915 1.109352 -0.553921 6 6 0 -3.010713 0.181252 -0.530572 7 1 0 -3.628792 -1.797700 0.077060 8 1 0 -1.436917 -2.370485 1.087910 9 1 0 -2.120718 2.077944 -1.029213 10 1 0 -3.970075 0.427995 -0.981480 11 6 0 0.357327 1.836200 0.001490 12 1 0 0.329380 2.459626 0.921036 13 1 0 0.286915 2.493898 -0.890716 14 6 0 0.788455 -0.802163 1.202258 15 1 0 0.961605 -0.270600 2.156578 16 1 0 0.889555 -1.879070 1.423189 17 8 0 1.700950 1.335884 -0.043208 18 16 0 2.085178 -0.290553 0.007366 19 8 0 1.807680 -0.979903 -1.247891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395101 0.000000 3 C 2.427739 1.404584 0.000000 4 C 2.805124 2.431954 1.407880 0.000000 5 C 2.420016 2.795951 2.429062 1.403266 0.000000 6 C 1.399698 2.421583 2.804812 2.429107 1.395442 7 H 1.089094 2.156245 3.414147 3.894214 3.406506 8 H 2.154813 1.088419 2.163464 3.418574 3.884314 9 H 3.405473 3.885443 3.417655 2.163681 1.089549 10 H 2.160653 3.407357 3.893190 3.414601 2.156779 11 C 4.305408 3.820855 2.540385 1.500769 2.499638 12 H 4.806422 4.310692 3.058857 2.162169 3.046457 13 H 4.822856 4.575739 3.419164 2.176507 2.668177 14 C 3.791025 2.511424 1.485393 2.501116 3.786970 15 H 4.393190 3.171663 2.151321 2.923613 4.223626 16 H 4.030391 2.643286 2.165031 3.428266 4.583719 17 O 5.120937 4.325135 2.944526 2.488665 3.712149 18 S 4.965172 3.884320 2.697788 3.017822 4.325557 19 O 4.809233 3.903779 3.043965 3.349891 4.371413 6 7 8 9 10 6 C 0.000000 7 H 2.160437 0.000000 8 H 3.407004 2.480769 0.000000 9 H 2.153642 4.303341 4.973763 0.000000 10 H 1.088382 2.488112 4.304736 2.478857 0.000000 11 C 3.790203 5.394449 4.700619 2.694716 4.655715 12 H 4.295856 5.874031 5.145641 3.154700 5.121758 13 H 4.043808 5.889581 5.527095 2.447222 4.732669 14 C 4.289928 4.665751 2.724883 4.662378 5.378253 15 H 4.817080 5.265755 3.362213 5.016536 5.887012 16 H 4.824334 4.715310 2.401327 5.543823 5.892452 17 O 4.875497 6.183847 4.986262 4.015969 5.819376 18 S 5.145880 5.909806 4.230703 4.936986 6.177396 19 O 5.007968 5.655043 4.232859 4.983027 5.952781 11 12 13 14 15 11 C 0.000000 12 H 1.111308 0.000000 13 H 1.110656 1.812574 0.000000 14 C 2.930644 3.305919 3.936509 0.000000 15 H 3.073786 3.062745 4.169371 1.106014 0.000000 16 H 4.013443 4.403435 4.983992 1.103975 1.769245 17 O 1.434447 2.018357 2.014637 2.637248 2.822495 18 S 2.740179 3.388378 3.434162 1.836029 2.425268 19 O 3.405130 4.326659 3.808884 2.659632 3.579017 16 17 18 19 16 H 0.000000 17 O 3.625550 0.000000 18 S 2.440790 1.671971 0.000000 19 O 2.964140 2.612570 1.458725 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 2.823571 -0.914067 0.155641 2 6 0 1.609122 -1.421623 -0.306753 3 6 0 0.509680 -0.567393 -0.492156 4 6 0 0.635832 0.804654 -0.202849 5 6 0 1.859754 1.302822 0.269379 6 6 0 2.950256 0.449790 0.443738 7 1 0 3.672558 -1.581131 0.298374 8 1 0 1.511368 -2.484818 -0.518217 9 1 0 1.960510 2.361506 0.506346 10 1 0 3.896433 0.843433 0.810303 11 6 0 -0.504449 1.760015 -0.401223 12 1 0 -0.513636 2.154944 -1.439950 13 1 0 -0.466615 2.608637 0.314295 14 6 0 -0.796167 -1.102995 -0.955067 15 1 0 -1.001297 -0.815793 -2.003258 16 1 0 -0.839512 -2.205574 -0.920410 17 8 0 -1.818797 1.214437 -0.221029 18 16 0 -2.114444 -0.397454 0.110464 19 8 0 -1.795489 -0.763082 1.486132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722277 0.7881125 0.6593413 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 344.5153712411 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) = -0.772099292312E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-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 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51489 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 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 -- 0.23755 0.24177 0.27440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111304 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125226 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164433 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854430 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846207 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850092 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860730 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853559 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.609075 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.807111 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810780 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.585868 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.777243 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.675167 Mulliken charges: 1 1 C -0.111165 2 C -0.194254 3 C 0.100501 4 C -0.111304 5 C -0.125226 6 C -0.164433 7 H 0.145570 8 H 0.153793 9 H 0.147115 10 H 0.149908 11 C -0.010973 12 H 0.139270 13 H 0.146441 14 C -0.609075 15 H 0.192889 16 H 0.189220 17 O -0.585868 18 S 1.222757 19 O -0.675167 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034405 2 C -0.040461 3 C 0.100501 4 C -0.111304 5 C 0.021889 6 C -0.014525 11 C 0.274739 14 C -0.226965 17 O -0.585868 18 S 1.222757 19 O -0.675167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6188 Y= 0.1588 Z= -3.7732 Tot= 3.8269 N-N= 3.445153712411D+02 E-N=-6.173527705801D+02 KE=-3.445375415044D+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 -0.000059215 0.000034349 0.000098715 2 6 -0.000041904 0.000026800 0.000033197 3 6 -0.000020198 -0.000043814 -0.000045053 4 6 0.000026548 0.000000417 -0.000070664 5 6 -0.000027710 -0.000038735 -0.000017878 6 6 -0.000033450 0.000034747 0.000064293 7 1 0.000002535 0.000013799 0.000014287 8 1 -0.000003297 0.000005224 0.000004500 9 1 -0.000001868 -0.000005710 -0.000002664 10 1 0.000000826 0.000004941 0.000010884 11 6 0.000134400 0.000024872 -0.000184359 12 1 0.000021333 -0.000099799 -0.000211711 13 1 0.000058548 -0.000154165 0.000127887 14 6 -0.000014705 -0.000083101 -0.000065952 15 1 -0.000004820 -0.000022346 -0.000015887 16 1 -0.000001953 0.000006201 -0.000017962 17 8 -0.000217794 0.000118240 0.000248685 18 16 0.000074146 -0.000019594 0.000052802 19 8 0.000108577 0.000197673 -0.000023120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248685 RMS 0.000082201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262555 RMS 0.000093562 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 --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05770 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21049 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24053 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34918 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.12809870D-05 EMin= 1.07632570D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688155 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65440 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66051 -0.00002 0.00000 0.00022 0.00021 2.66072 R7 2.80699 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65179 0.00003 0.00000 0.00012 0.00012 2.65191 R9 2.83604 0.00001 0.00000 0.00005 0.00005 2.83610 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R14 2.09884 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R15 2.71071 -0.00023 0.00000 -0.00075 -0.00075 2.70996 R16 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08999 R17 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R18 3.46959 0.00010 0.00000 0.00050 0.00050 3.47010 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00009 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09919 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10596 0.00008 0.00000 -0.00063 -0.00063 2.10533 A9 2.08773 -0.00007 0.00000 0.00100 0.00099 2.08872 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08648 A11 2.12367 -0.00007 0.00000 0.00072 0.00070 2.12438 A12 2.07280 0.00007 0.00000 -0.00060 -0.00060 2.07220 A13 2.10207 0.00001 0.00000 0.00028 0.00028 2.10235 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.93484 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A20 1.95558 0.00004 0.00000 0.00049 0.00049 1.95607 A21 2.02357 0.00023 0.00000 0.00175 0.00175 2.02532 A22 1.90806 0.00001 0.00000 -0.00019 -0.00019 1.90787 A23 1.81832 -0.00017 0.00000 -0.00132 -0.00132 1.81700 A24 1.81408 -0.00003 0.00000 0.00006 0.00007 1.81415 A25 1.94418 -0.00007 0.00000 -0.00113 -0.00112 1.94305 A26 1.96585 -0.00005 0.00000 -0.00012 -0.00012 1.96573 A27 1.88788 0.00022 0.00000 0.00291 0.00290 1.89078 A28 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A29 1.89342 -0.00018 0.00000 -0.00164 -0.00163 1.89178 A30 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A31 2.15748 0.00002 0.00000 0.00045 0.00044 2.15792 A32 1.69960 -0.00009 0.00000 0.00057 0.00056 1.70016 A33 1.86919 0.00026 0.00000 0.00175 0.00175 1.87094 A34 1.97138 -0.00016 0.00000 -0.00118 -0.00118 1.97019 D1 0.00557 0.00007 0.00000 0.00246 0.00246 0.00803 D2 -3.12880 0.00000 0.00000 -0.00069 -0.00069 -3.12948 D3 3.14071 0.00005 0.00000 0.00208 0.00208 -3.14040 D4 0.00634 -0.00002 0.00000 -0.00107 -0.00107 0.00527 D5 0.00107 -0.00002 0.00000 -0.00083 -0.00083 0.00024 D6 3.13495 -0.00002 0.00000 -0.00033 -0.00033 3.13462 D7 -3.13407 0.00000 0.00000 -0.00045 -0.00045 -3.13452 D8 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00013 D9 -0.00546 -0.00004 0.00000 -0.00136 -0.00136 -0.00682 D10 -3.11763 -0.00008 0.00000 -0.00619 -0.00619 -3.12382 D11 3.12891 0.00002 0.00000 0.00179 0.00179 3.13070 D12 0.01674 -0.00002 0.00000 -0.00305 -0.00304 0.01369 D13 -0.00125 -0.00003 0.00000 -0.00135 -0.00135 -0.00259 D14 3.12779 -0.00008 0.00000 -0.00623 -0.00623 3.12156 D15 3.11124 0.00001 0.00000 0.00341 0.00341 3.11465 D16 -0.04291 -0.00004 0.00000 -0.00147 -0.00147 -0.04438 D17 -1.87798 0.00011 0.00000 0.01081 0.01081 -1.86716 D18 0.20638 0.00006 0.00000 0.00928 0.00928 0.21566 D19 2.32583 0.00024 0.00000 0.01166 0.01166 2.33749 D20 1.29301 0.00007 0.00000 0.00601 0.00600 1.29902 D21 -2.90582 0.00002 0.00000 0.00447 0.00447 -2.90134 D22 -0.78636 0.00020 0.00000 0.00685 0.00685 -0.77951 D23 0.00789 0.00008 0.00000 0.00298 0.00298 0.01087 D24 -3.12897 0.00000 0.00000 -0.00065 -0.00065 -3.12963 D25 -3.12151 0.00013 0.00000 0.00771 0.00771 -3.11380 D26 0.02481 0.00005 0.00000 0.00407 0.00407 0.02888 D27 -1.52871 -0.00003 0.00000 -0.00559 -0.00559 -1.53430 D28 2.61757 -0.00001 0.00000 -0.00503 -0.00503 2.61254 D29 0.53924 -0.00017 0.00000 -0.00678 -0.00679 0.53245 D30 1.60042 -0.00009 0.00000 -0.01043 -0.01043 1.58999 D31 -0.53648 -0.00006 0.00000 -0.00987 -0.00987 -0.54635 D32 -2.61481 -0.00022 0.00000 -0.01162 -0.01163 -2.62644 D33 -0.00783 -0.00005 0.00000 -0.00190 -0.00190 -0.00973 D34 3.14147 -0.00006 0.00000 -0.00240 -0.00240 3.13907 D35 3.12905 0.00002 0.00000 0.00172 0.00172 3.13077 D36 -0.00483 0.00002 0.00000 0.00122 0.00122 -0.00361 D37 -0.05490 0.00021 0.00000 0.00858 0.00858 -0.04631 D38 2.07607 0.00010 0.00000 0.00753 0.00752 2.08360 D39 -2.20905 0.00004 0.00000 0.00683 0.00683 -2.20222 D40 1.03466 -0.00014 0.00000 -0.00479 -0.00479 1.02987 D41 -1.00428 -0.00001 0.00000 -0.00426 -0.00426 -1.00854 D42 -1.07655 -0.00007 0.00000 -0.00418 -0.00418 -1.08073 D43 -3.11549 0.00006 0.00000 -0.00365 -0.00365 -3.11914 D44 -3.09790 -0.00003 0.00000 -0.00284 -0.00284 -3.10074 D45 1.14635 0.00010 0.00000 -0.00231 -0.00231 1.14404 D46 -0.65345 -0.00001 0.00000 -0.00280 -0.00279 -0.65625 D47 1.30366 0.00019 0.00000 -0.00090 -0.00090 1.30276 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035990 0.001800 NO RMS Displacement 0.006880 0.001200 NO Predicted change in Energy=-1.067303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821143 -1.068768 0.069256 2 6 0 -1.587715 -1.391947 0.635378 3 6 0 -0.535334 -0.461762 0.618618 4 6 0 -0.727624 0.797908 0.019698 5 6 0 -1.969007 1.107875 -0.556688 6 6 0 -3.013095 0.182562 -0.527670 7 1 0 -3.633806 -1.793600 0.086184 8 1 0 -1.439191 -2.370336 1.088523 9 1 0 -2.120832 2.076633 -1.031623 10 1 0 -3.973741 0.431188 -0.974778 11 6 0 0.356748 1.835249 -0.001580 12 1 0 0.321650 2.461656 0.915234 13 1 0 0.290721 2.489620 -0.896164 14 6 0 0.788171 -0.805820 1.199108 15 1 0 0.956694 -0.278806 2.156727 16 1 0 0.889789 -1.883550 1.415665 17 8 0 1.701901 1.339306 -0.034755 18 16 0 2.091296 -0.285754 0.014464 19 8 0 1.826725 -0.970856 -1.245837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395093 0.000000 3 C 2.427998 1.404646 0.000000 4 C 2.805308 2.431929 1.407994 0.000000 5 C 2.419859 2.795624 2.429099 1.403329 0.000000 6 C 1.399640 2.421459 2.805071 2.429328 1.395409 7 H 1.089077 2.156254 3.414353 3.894384 3.406376 8 H 2.154710 1.088414 2.163429 3.418550 3.883990 9 H 3.405278 3.885119 3.417681 2.163664 1.089543 10 H 2.160638 3.407278 3.893445 3.414783 2.156772 11 C 4.305499 3.821183 2.541007 1.500797 2.499270 12 H 4.801742 4.309785 3.060846 2.161255 3.040787 13 H 4.824713 4.576101 3.418712 2.176631 2.670362 14 C 3.791155 2.511209 1.485601 2.502116 3.787754 15 H 4.387895 3.166638 2.150674 2.926283 4.224361 16 H 4.030844 2.643586 2.165119 3.428551 4.583832 17 O 5.125189 4.327862 2.945499 2.489712 3.715042 18 S 4.974753 3.891570 2.700957 3.020043 4.330643 19 O 4.831329 3.921057 3.051999 3.354818 4.382195 6 7 8 9 10 6 C 0.000000 7 H 2.160397 0.000000 8 H 3.406837 2.480654 0.000000 9 H 2.153510 4.303171 4.973448 0.000000 10 H 1.088376 2.488147 4.304613 2.478708 0.000000 11 C 3.789984 5.394513 4.701135 2.694003 4.655280 12 H 4.289145 5.868574 5.145750 3.147096 5.113251 13 H 4.046418 5.891765 5.527274 2.450407 4.735922 14 C 4.290487 4.665640 2.724167 4.663367 5.378826 15 H 4.814360 5.258749 3.354970 5.018449 5.883842 16 H 4.824714 4.715774 2.401693 5.544015 5.892890 17 O 4.879775 6.188658 4.988954 4.018791 5.824193 18 S 5.154418 5.920771 4.238328 4.941375 6.186863 19 O 5.026927 5.680545 4.251352 4.991622 5.973660 11 12 13 14 15 11 C 0.000000 12 H 1.110930 0.000000 13 H 1.110334 1.811878 0.000000 14 C 2.933091 3.312797 3.936692 0.000000 15 H 3.080171 3.074852 4.174667 1.105974 0.000000 16 H 4.015244 4.410673 4.982776 1.103959 1.768856 17 O 1.434049 2.016740 2.014119 2.637970 2.824219 18 S 2.739994 3.389881 3.431328 1.836296 2.424182 19 O 3.403416 4.326387 3.802168 2.661501 3.579571 16 17 18 19 16 H 0.000000 17 O 3.626300 0.000000 18 S 2.441298 1.671787 0.000000 19 O 2.965544 2.611351 1.458671 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 2.829189 -0.912846 0.154393 2 6 0 1.613136 -1.423013 -0.300831 3 6 0 0.511697 -0.570746 -0.483867 4 6 0 0.637252 0.802139 -0.197734 5 6 0 1.862005 1.302287 0.270415 6 6 0 2.954853 0.451458 0.440532 7 1 0 3.680077 -1.578249 0.293380 8 1 0 1.516489 -2.486486 -0.511378 9 1 0 1.962554 2.361661 0.504339 10 1 0 3.902157 0.847251 0.801814 11 6 0 -0.501953 1.757843 -0.400792 12 1 0 -0.504409 2.154082 -1.438653 13 1 0 -0.468402 2.605351 0.315759 14 6 0 -0.793214 -1.109235 -0.946737 15 1 0 -0.993719 -0.829642 -1.997833 16 1 0 -0.836743 -2.211540 -0.904870 17 8 0 -1.817950 1.213878 -0.231231 18 16 0 -2.118386 -0.395868 0.105408 19 8 0 -1.812251 -0.753360 1.486061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768570 0.7856210 0.6573745 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 344.4160200976 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 0.000729 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) = -0.772260957223E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 0.000002299 -0.000041228 -0.000032968 2 6 -0.000027254 0.000082961 0.000169449 3 6 0.000059611 0.000052275 -0.000008894 4 6 0.000050317 -0.000150243 0.000101484 5 6 -0.000023333 0.000087390 0.000164094 6 6 -0.000006319 0.000004217 -0.000017764 7 1 -0.000001907 0.000008175 0.000021091 8 1 0.000019902 -0.000027925 -0.000050234 9 1 0.000027899 -0.000022054 -0.000076479 10 1 0.000002511 0.000002633 -0.000004009 11 6 0.000099575 -0.000058778 -0.000287567 12 1 -0.000040128 0.000079640 0.000000230 13 1 -0.000031736 -0.000086652 -0.000048060 14 6 -0.000012057 0.000057487 -0.000309973 15 1 -0.000006877 0.000012546 0.000061754 16 1 0.000010494 -0.000004267 -0.000103396 17 8 -0.000088450 0.000007435 0.000295725 18 16 -0.000024299 -0.000133649 0.000082988 19 8 -0.000010247 0.000130037 0.000042528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309973 RMS 0.000093325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177904 RMS 0.000056959 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 1.1242D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01714 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15036 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21692 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32657 Eigenvalues --- 0.33033 0.33246 0.34524 0.34875 0.34918 Eigenvalues --- 0.34999 0.35002 0.37599 0.39526 0.40649 Eigenvalues --- 0.41477 0.44350 0.45287 0.45804 0.46259 Eigenvalues --- 0.92107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43630571D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08381 -1.08381 Iteration 1 RMS(Cart)= 0.01383115 RMS(Int)= 0.00010880 Iteration 2 RMS(Cart)= 0.00012924 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65440 -0.00002 0.00013 -0.00004 0.00008 2.65448 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66072 -0.00015 0.00023 -0.00030 -0.00008 2.66064 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65191 -0.00002 0.00013 -0.00004 0.00008 2.65199 R9 2.83610 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R14 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09759 R15 2.70996 -0.00007 -0.00081 -0.00047 -0.00129 2.70867 R16 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09028 R17 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R18 3.47010 -0.00018 0.00055 -0.00171 -0.00115 3.46894 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15845 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00031 2.75617 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09919 -0.00001 0.00033 0.00034 0.00066 2.09985 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10533 -0.00001 -0.00068 -0.00152 -0.00216 2.10316 A9 2.08872 -0.00002 0.00108 0.00168 0.00268 2.09140 A10 2.08648 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12438 0.00003 0.00076 0.00185 0.00252 2.12690 A12 2.07220 -0.00005 -0.00065 -0.00175 -0.00235 2.06985 A13 2.10235 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00013 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00003 0.00007 2.09493 A19 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A20 1.95607 -0.00003 0.00053 -0.00083 -0.00028 1.95579 A21 2.02532 0.00004 0.00189 0.00148 0.00327 2.02859 A22 1.90787 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A23 1.81700 -0.00004 -0.00143 -0.00016 -0.00156 1.81545 A24 1.81415 0.00006 0.00007 0.00063 0.00074 1.81489 A25 1.94305 -0.00004 -0.00122 -0.00052 -0.00173 1.94132 A26 1.96573 -0.00005 -0.00013 -0.00122 -0.00133 1.96440 A27 1.89078 0.00015 0.00314 0.00352 0.00661 1.89739 A28 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A29 1.89178 -0.00007 -0.00177 -0.00066 -0.00242 1.88936 A30 1.91528 -0.00004 0.00038 -0.00144 -0.00104 1.91425 A31 2.15792 -0.00002 0.00048 0.00031 0.00068 2.15860 A32 1.70016 -0.00002 0.00061 0.00036 0.00090 1.70105 A33 1.87094 0.00005 0.00190 0.00050 0.00240 1.87334 A34 1.97019 -0.00011 -0.00128 -0.00199 -0.00326 1.96693 D1 0.00803 0.00000 0.00267 -0.00100 0.00167 0.00970 D2 -3.12948 0.00004 -0.00074 0.00320 0.00246 -3.12703 D3 -3.14040 -0.00001 0.00225 -0.00104 0.00121 -3.13919 D4 0.00527 0.00003 -0.00116 0.00316 0.00200 0.00727 D5 0.00024 -0.00001 -0.00090 -0.00055 -0.00145 -0.00121 D6 3.13462 -0.00002 -0.00036 -0.00107 -0.00143 3.13319 D7 -3.13452 0.00000 -0.00048 -0.00051 -0.00099 -3.13551 D8 -0.00013 -0.00001 0.00006 -0.00103 -0.00097 -0.00110 D9 -0.00682 0.00001 -0.00147 0.00204 0.00056 -0.00625 D10 -3.12382 0.00004 -0.00671 0.00195 -0.00475 -3.12857 D11 3.13070 -0.00003 0.00194 -0.00215 -0.00022 3.13047 D12 0.01369 0.00000 -0.00330 -0.00225 -0.00554 0.00816 D13 -0.00259 -0.00002 -0.00146 -0.00154 -0.00299 -0.00559 D14 3.12156 -0.00001 -0.00675 -0.00115 -0.00789 3.11367 D15 3.11465 -0.00004 0.00370 -0.00149 0.00222 3.11686 D16 -0.04438 -0.00003 -0.00159 -0.00110 -0.00269 -0.04707 D17 -1.86716 0.00005 0.01172 0.01017 0.02189 -1.84528 D18 0.21566 0.00005 0.01006 0.00924 0.01931 0.23497 D19 2.33749 0.00008 0.01264 0.00907 0.02173 2.35923 D20 1.29902 0.00008 0.00651 0.01010 0.01661 1.31562 D21 -2.90134 0.00007 0.00485 0.00917 0.01403 -2.88731 D22 -0.77951 0.00010 0.00742 0.00901 0.01645 -0.76306 D23 0.01087 0.00001 0.00323 0.00000 0.00324 0.01411 D24 -3.12963 0.00005 -0.00071 0.00448 0.00378 -3.12585 D25 -3.11380 0.00000 0.00835 -0.00041 0.00793 -3.10587 D26 0.02888 0.00004 0.00441 0.00406 0.00847 0.03735 D27 -1.53430 -0.00008 -0.00606 -0.01347 -0.01952 -1.55382 D28 2.61254 -0.00005 -0.00545 -0.01213 -0.01760 2.59494 D29 0.53245 -0.00014 -0.00735 -0.01342 -0.02079 0.51166 D30 1.58999 -0.00007 -0.01130 -0.01307 -0.02436 1.56564 D31 -0.54635 -0.00003 -0.01070 -0.01173 -0.02244 -0.56879 D32 -2.62644 -0.00013 -0.01260 -0.01302 -0.02563 -2.65207 D33 -0.00973 0.00000 -0.00206 0.00105 -0.00102 -0.01075 D34 3.13907 0.00001 -0.00260 0.00156 -0.00104 3.13803 D35 3.13077 -0.00004 0.00187 -0.00342 -0.00156 3.12922 D36 -0.00361 -0.00003 0.00132 -0.00290 -0.00158 -0.00519 D37 -0.04631 0.00015 0.00930 0.01792 0.02723 -0.01909 D38 2.08360 0.00008 0.00816 0.01741 0.02556 2.10916 D39 -2.20222 0.00012 0.00740 0.01758 0.02498 -2.17724 D40 1.02987 -0.00007 -0.00519 -0.00489 -0.01011 1.01976 D41 -1.00854 0.00004 -0.00461 -0.00302 -0.00765 -1.01618 D42 -1.08073 -0.00007 -0.00453 -0.00593 -0.01047 -1.09119 D43 -3.11914 0.00005 -0.00395 -0.00406 -0.00800 -3.12714 D44 -3.10074 -0.00006 -0.00308 -0.00503 -0.00812 -3.10886 D45 1.14404 0.00006 -0.00250 -0.00316 -0.00566 1.13838 D46 -0.65625 0.00000 -0.00303 -0.00871 -0.01170 -0.66794 D47 1.30276 0.00001 -0.00098 -0.00858 -0.00956 1.29320 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058114 0.001800 NO RMS Displacement 0.013826 0.001200 NO Predicted change in Energy=-1.615549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826186 -1.065177 0.077495 2 6 0 -1.590557 -1.391365 0.636984 3 6 0 -0.534782 -0.465124 0.613106 4 6 0 -0.726436 0.794505 0.014001 5 6 0 -1.969270 1.106392 -0.558316 6 6 0 -3.016619 0.185097 -0.521952 7 1 0 -3.641414 -1.786890 0.101222 8 1 0 -1.442619 -2.369880 1.090091 9 1 0 -2.119516 2.073824 -1.036504 10 1 0 -3.978436 0.436049 -0.965212 11 6 0 0.355663 1.834162 -0.008068 12 1 0 0.304905 2.472823 0.899267 13 1 0 0.298864 2.475842 -0.912008 14 6 0 0.787615 -0.814052 1.192878 15 1 0 0.949560 -0.300253 2.158957 16 1 0 0.889365 -1.894448 1.395295 17 8 0 1.703281 1.345874 -0.013994 18 16 0 2.101311 -0.276856 0.028677 19 8 0 1.857478 -0.949725 -1.242161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395064 0.000000 3 C 2.428471 1.404690 0.000000 4 C 2.805601 2.431634 1.407951 0.000000 5 C 2.419561 2.794809 2.428919 1.403372 0.000000 6 C 1.399566 2.421160 2.805470 2.429725 1.395367 7 H 1.089050 2.156269 3.414711 3.894651 3.406191 8 H 2.154497 1.088431 2.163279 3.418219 3.883179 9 H 3.404953 3.884314 3.417434 2.163535 1.089569 10 H 2.160694 3.407117 3.893836 3.415092 2.156774 11 C 4.305536 3.822027 2.542728 1.500770 2.497545 12 H 4.795465 4.312021 3.068958 2.159656 3.027136 13 H 4.825336 4.574340 3.416171 2.176149 2.672998 14 C 3.790342 2.509584 1.485469 2.503909 3.788826 15 H 4.378795 3.155808 2.149444 2.933990 4.228687 16 H 4.028598 2.641618 2.164020 3.427720 4.581859 17 O 5.132018 4.331931 2.946506 2.491650 3.720386 18 S 4.990396 3.904108 2.706656 3.023936 4.339074 19 O 4.867394 3.951605 3.065903 3.361085 4.397642 6 7 8 9 10 6 C 0.000000 7 H 2.160427 0.000000 8 H 3.406474 2.480412 0.000000 9 H 2.153335 4.302988 4.972635 0.000000 10 H 1.088370 2.488438 4.304403 2.478502 0.000000 11 C 3.788902 5.394495 4.702524 2.691027 4.653521 12 H 4.276223 5.861354 5.151896 3.127975 5.096249 13 H 4.048714 5.892648 5.524689 2.454725 4.739080 14 C 4.290820 4.664164 2.721233 4.664909 5.379159 15 H 4.811799 5.246085 3.338915 5.026573 5.881133 16 H 4.822557 4.713190 2.399444 5.542039 5.890561 17 O 4.887012 6.196229 4.992246 4.023582 5.832196 18 S 5.168153 5.938380 4.250504 4.947290 6.201562 19 O 5.056020 5.722179 4.283326 5.000062 6.004579 11 12 13 14 15 11 C 0.000000 12 H 1.110731 0.000000 13 H 1.109994 1.811288 0.000000 14 C 2.939709 3.335081 3.936093 0.000000 15 H 3.099102 3.113254 4.190577 1.106130 0.000000 16 H 4.019552 4.434039 4.977125 1.103894 1.768689 17 O 1.433365 2.014824 2.013863 2.638232 2.828347 18 S 2.739532 3.397902 3.422141 1.835685 2.421812 19 O 3.395358 4.325510 3.777934 2.663162 3.579628 16 17 18 19 16 H 0.000000 17 O 3.626051 0.000000 18 S 2.439890 1.671377 0.000000 19 O 2.964105 2.608054 1.458505 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 2.838559 -0.910018 0.152939 2 6 0 1.620671 -1.424833 -0.291940 3 6 0 0.515341 -0.576643 -0.470752 4 6 0 0.639347 0.797716 -0.191311 5 6 0 1.865271 1.302095 0.269301 6 6 0 2.961865 0.455283 0.434955 7 1 0 3.692390 -1.572526 0.287420 8 1 0 1.525330 -2.489495 -0.497093 9 1 0 1.963628 2.362102 0.501407 10 1 0 3.910068 0.854999 0.789482 11 6 0 -0.498552 1.754075 -0.398369 12 1 0 -0.486834 2.160116 -1.432156 13 1 0 -0.473773 2.594593 0.326201 14 6 0 -0.788004 -1.122923 -0.928453 15 1 0 -0.981981 -0.863196 -1.986016 16 1 0 -0.830591 -2.224266 -0.866716 17 8 0 -1.817039 1.210754 -0.253690 18 16 0 -2.124790 -0.394167 0.097052 19 8 0 -1.839034 -0.731277 1.486993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853773 0.7816428 0.6542553 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 344.2767257517 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003190 0.001193 0.000248 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) = -0.772492564133E-01 A.U. after 14 cycles NFock= 13 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 0.000034770 -0.000078800 -0.000082056 2 6 -0.000043820 -0.000062472 0.000017299 3 6 0.000015135 0.000244491 -0.000055343 4 6 0.000108875 -0.000339325 0.000338140 5 6 -0.000060565 0.000117802 0.000029710 6 6 0.000018890 -0.000000466 -0.000065772 7 1 -0.000006180 0.000005963 0.000021815 8 1 -0.000009606 -0.000020254 0.000010036 9 1 -0.000008447 0.000018411 -0.000010624 10 1 -0.000000743 0.000004933 0.000004407 11 6 0.000064269 -0.000062514 -0.000391055 12 1 0.000010752 0.000235042 0.000174852 13 1 -0.000128376 0.000020846 -0.000265992 14 6 0.000189860 0.000197107 -0.000252199 15 1 -0.000031211 0.000032282 0.000137285 16 1 0.000041300 -0.000140509 -0.000087125 17 8 0.000060893 0.000057808 0.000517859 18 16 -0.000102960 -0.000117417 0.000012964 19 8 -0.000152837 -0.000112927 -0.000054202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517859 RMS 0.000145777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307338 RMS 0.000085309 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= 8.98D-02 DXNew= 5.0454D-01 2.6947D-01 Trust test= 1.43D+00 RLast= 8.98D-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 --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21221 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25801 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35610 0.38704 0.39707 0.40813 Eigenvalues --- 0.41477 0.44527 0.45347 0.45805 0.46263 Eigenvalues --- 0.92346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46906890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78877 -0.76282 -0.02595 Iteration 1 RMS(Cart)= 0.01696975 RMS(Int)= 0.00019142 Iteration 2 RMS(Cart)= 0.00022143 RMS(Int)= 0.00006103 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00010 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00003 0.00008 0.00010 2.05694 R6 2.66064 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R8 2.65199 0.00008 0.00007 0.00044 0.00049 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63686 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R14 2.09759 0.00024 -0.00052 0.00056 0.00003 2.09762 R15 2.70867 0.00008 -0.00104 -0.00040 -0.00146 2.70721 R16 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R17 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R18 3.46894 -0.00031 -0.00090 -0.00149 -0.00235 3.46659 R19 3.15845 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75617 0.00012 -0.00025 0.00016 -0.00009 2.75609 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09404 A4 2.09985 -0.00002 0.00053 0.00027 0.00077 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10316 -0.00005 -0.00172 -0.00112 -0.00272 2.10044 A9 2.09140 0.00002 0.00214 0.00128 0.00327 2.09467 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12690 0.00016 0.00201 0.00213 0.00393 2.13083 A12 2.06985 -0.00017 -0.00187 -0.00190 -0.00362 2.06623 A13 2.10292 -0.00002 0.00046 0.00027 0.00068 2.10360 A14 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09307 0.00000 -0.00023 -0.00006 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A20 1.95579 -0.00010 -0.00021 -0.00094 -0.00109 1.95470 A21 2.02859 -0.00015 0.00262 0.00084 0.00318 2.03176 A22 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A23 1.81545 0.00001 -0.00126 -0.00132 -0.00251 1.81294 A24 1.81489 0.00016 0.00059 0.00126 0.00195 1.81684 A25 1.94132 0.00001 -0.00140 -0.00030 -0.00169 1.93963 A26 1.96440 0.00001 -0.00106 -0.00062 -0.00164 1.96276 A27 1.89739 -0.00007 0.00529 0.00139 0.00659 1.90398 A28 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A29 1.88936 0.00009 -0.00196 0.00038 -0.00157 1.88779 A30 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A31 2.15860 -0.00008 0.00055 -0.00060 -0.00036 2.15824 A32 1.70105 0.00012 0.00072 -0.00005 0.00051 1.70156 A33 1.87334 -0.00019 0.00194 -0.00009 0.00186 1.87521 A34 1.96693 0.00002 -0.00261 -0.00071 -0.00330 1.96363 D1 0.00970 -0.00003 0.00138 0.00088 0.00227 0.01197 D2 -3.12703 0.00000 0.00192 -0.00104 0.00089 -3.12614 D3 -3.13919 0.00000 0.00101 0.00200 0.00302 -3.13617 D4 0.00727 0.00002 0.00155 0.00008 0.00163 0.00890 D5 -0.00121 0.00001 -0.00116 -0.00010 -0.00126 -0.00247 D6 3.13319 0.00001 -0.00113 0.00068 -0.00045 3.13274 D7 -3.13551 -0.00001 -0.00079 -0.00122 -0.00200 -3.13751 D8 -0.00110 -0.00001 -0.00076 -0.00043 -0.00120 -0.00230 D9 -0.00625 0.00001 0.00041 -0.00074 -0.00034 -0.00659 D10 -3.12857 0.00007 -0.00391 -0.00034 -0.00423 -3.13281 D11 3.13047 -0.00001 -0.00013 0.00118 0.00105 3.13152 D12 0.00816 0.00004 -0.00445 0.00158 -0.00285 0.00530 D13 -0.00559 0.00001 -0.00240 -0.00019 -0.00258 -0.00817 D14 3.11367 0.00008 -0.00639 0.00092 -0.00546 3.10821 D15 3.11686 -0.00004 0.00184 -0.00060 0.00124 3.11810 D16 -0.04707 0.00002 -0.00216 0.00050 -0.00164 -0.04871 D17 -1.84528 0.00000 0.01754 0.00720 0.02473 -1.82054 D18 0.23497 0.00004 0.01547 0.00680 0.02229 0.25726 D19 2.35923 -0.00008 0.01744 0.00603 0.02351 2.38274 D20 1.31562 0.00005 0.01326 0.00761 0.02086 1.33649 D21 -2.88731 0.00009 0.01118 0.00721 0.01842 -2.86889 D22 -0.76306 -0.00003 0.01315 0.00644 0.01964 -0.74342 D23 0.01411 -0.00003 0.00263 0.00097 0.00361 0.01772 D24 -3.12585 0.00001 0.00296 -0.00063 0.00234 -3.12351 D25 -3.10587 -0.00010 0.00645 -0.00014 0.00629 -3.09959 D26 0.03735 -0.00005 0.00678 -0.00175 0.00502 0.04237 D27 -1.55382 -0.00006 -0.01554 -0.01346 -0.02898 -1.58280 D28 2.59494 -0.00007 -0.01402 -0.01303 -0.02710 2.56784 D29 0.51166 -0.00009 -0.01658 -0.01459 -0.03121 0.48045 D30 1.56564 0.00000 -0.01948 -0.01235 -0.03180 1.53384 D31 -0.56879 -0.00001 -0.01796 -0.01192 -0.02991 -0.59870 D32 -2.65207 -0.00002 -0.02052 -0.01348 -0.03402 -2.68610 D33 -0.01075 0.00002 -0.00085 -0.00083 -0.00169 -0.01244 D34 3.13803 0.00002 -0.00088 -0.00162 -0.00250 3.13553 D35 3.12922 -0.00002 -0.00118 0.00076 -0.00043 3.12879 D36 -0.00519 -0.00002 -0.00121 -0.00002 -0.00123 -0.00643 D37 -0.01909 0.00008 0.02170 0.02062 0.04233 0.02325 D38 2.10916 0.00011 0.02035 0.02018 0.04050 2.14965 D39 -2.17724 0.00019 0.01988 0.02035 0.04023 -2.13700 D40 1.01976 0.00004 -0.00810 -0.00139 -0.00955 1.01021 D41 -1.01618 0.00003 -0.00614 -0.00057 -0.00673 -1.02291 D42 -1.09119 0.00001 -0.00836 -0.00207 -0.01045 -1.10164 D43 -3.12714 0.00000 -0.00641 -0.00125 -0.00763 -3.13477 D44 -3.10886 -0.00003 -0.00648 -0.00194 -0.00845 -3.11732 D45 1.13838 -0.00004 -0.00453 -0.00111 -0.00563 1.13275 D46 -0.66794 -0.00007 -0.00930 -0.01266 -0.02190 -0.68984 D47 1.29320 -0.00022 -0.00756 -0.01301 -0.02058 1.27262 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056296 0.001800 NO RMS Displacement 0.016956 0.001200 NO Predicted change in Energy=-1.451152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831150 -1.061677 0.085787 2 6 0 -1.593298 -1.391305 0.638201 3 6 0 -0.534012 -0.468822 0.608089 4 6 0 -0.724825 0.790894 0.009136 5 6 0 -1.969229 1.104863 -0.559258 6 6 0 -3.019992 0.187867 -0.515564 7 1 0 -3.649319 -1.779711 0.117154 8 1 0 -1.446593 -2.369715 1.092066 9 1 0 -2.118350 2.071602 -1.039335 10 1 0 -3.983262 0.441895 -0.953863 11 6 0 0.354915 1.833412 -0.016560 12 1 0 0.284731 2.491083 0.875949 13 1 0 0.310558 2.455352 -0.934901 14 6 0 0.787390 -0.824186 1.186468 15 1 0 0.941959 -0.327551 2.163104 16 1 0 0.889672 -1.908145 1.370160 17 8 0 1.704520 1.353963 0.015308 18 16 0 2.111225 -0.266576 0.045544 19 8 0 1.887268 -0.922445 -1.237725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395025 0.000000 3 C 2.429222 1.404980 0.000000 4 C 2.806154 2.431452 1.407849 0.000000 5 C 2.419274 2.793937 2.428792 1.403634 0.000000 6 C 1.399515 2.420829 2.806053 2.430379 1.395312 7 H 1.089016 2.156286 3.415345 3.895169 3.406024 8 H 2.154196 1.088486 2.163430 3.418060 3.882359 9 H 3.404618 3.883495 3.417293 2.163659 1.089631 10 H 2.160778 3.406937 3.894410 3.415637 2.156750 11 C 4.306161 3.824009 2.545714 1.501114 2.495385 12 H 4.791156 4.319311 3.082714 2.158984 3.010276 13 H 4.825104 4.571224 3.412465 2.175695 2.676258 14 C 3.789688 2.507967 1.485568 2.506270 3.790480 15 H 4.369272 3.143951 2.148608 2.944259 4.235337 16 H 4.026244 2.639702 2.163164 3.426922 4.579758 17 O 5.139318 4.335908 2.947026 2.493753 3.726742 18 S 5.006084 3.916599 2.711944 3.027003 4.347037 19 O 4.902504 3.981617 3.078214 3.363514 4.409406 6 7 8 9 10 6 C 0.000000 7 H 2.160497 0.000000 8 H 3.406066 2.480032 0.000000 9 H 2.153080 4.302783 4.971864 0.000000 10 H 1.088359 2.488801 4.304145 2.478134 0.000000 11 C 3.787720 5.395037 4.705397 2.686976 4.651305 12 H 4.261726 5.855954 5.164450 3.101464 5.075741 13 H 4.050913 5.892640 5.520639 2.461253 4.742495 14 C 4.291542 4.662708 2.718134 4.667239 5.379880 15 H 4.810195 5.232065 3.320050 5.037563 5.879229 16 H 4.820238 4.710515 2.397606 5.540059 5.888060 17 O 4.895163 6.204343 4.995468 4.030089 5.841407 18 S 5.181771 5.956389 4.263387 4.953115 6.216391 19 O 5.082865 5.764061 4.317077 5.004863 6.033666 11 12 13 14 15 11 C 0.000000 12 H 1.110869 0.000000 13 H 1.110012 1.811387 0.000000 14 C 2.949092 3.367506 3.934838 0.000000 15 H 3.124951 3.167557 4.211990 1.106505 0.000000 16 H 4.025942 4.468043 4.968782 1.104161 1.769116 17 O 1.432593 2.012349 2.014718 2.637627 2.832317 18 S 2.738327 3.410327 3.407722 1.834441 2.419702 19 O 3.381435 4.322952 3.739951 2.663851 3.579546 16 17 18 19 16 H 0.000000 17 O 3.625045 0.000000 18 S 2.437529 1.671068 0.000000 19 O 2.961059 2.604903 1.458459 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 2.848531 -0.906002 0.151080 2 6 0 1.628787 -1.426615 -0.281680 3 6 0 0.518835 -0.583211 -0.456738 4 6 0 0.640501 0.792830 -0.185177 5 6 0 1.867756 1.302523 0.266761 6 6 0 2.968820 0.460665 0.427472 7 1 0 3.706108 -1.564757 0.279767 8 1 0 1.535840 -2.492533 -0.481631 9 1 0 1.963907 2.363651 0.494924 10 1 0 3.918182 0.865442 0.773007 11 6 0 -0.496730 1.750297 -0.393278 12 1 0 -0.468472 2.173722 -1.419895 13 1 0 -0.483396 2.578542 0.345614 14 6 0 -0.782984 -1.139584 -0.906880 15 1 0 -0.970348 -0.904738 -1.971819 16 1 0 -0.824250 -2.239547 -0.819990 17 8 0 -1.816974 1.205272 -0.282708 18 16 0 -2.130854 -0.393422 0.088942 19 8 0 -1.863651 -0.704077 1.488656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946363 0.7778244 0.6512289 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 344.1456357776 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003848 0.001097 0.000056 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) = -0.772723306951E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000112146 -0.000103175 -0.000060899 2 6 -0.000050257 -0.000031859 0.000018891 3 6 -0.000020673 0.000326197 -0.000177994 4 6 0.000192024 -0.000412057 0.000452331 5 6 -0.000102622 0.000143561 0.000083112 6 6 0.000084883 0.000039870 -0.000101502 7 1 0.000005808 -0.000013041 -0.000024061 8 1 0.000002349 -0.000004778 0.000002276 9 1 -0.000007148 0.000016751 0.000017350 10 1 0.000004641 -0.000008780 -0.000019559 11 6 -0.000100675 -0.000079280 -0.000460370 12 1 0.000041359 0.000285414 0.000195953 13 1 -0.000194140 0.000017816 -0.000334159 14 6 0.000200923 0.000212181 -0.000076282 15 1 -0.000069397 0.000004799 0.000094134 16 1 0.000017195 -0.000144631 -0.000040922 17 8 0.000168657 0.000135850 0.000737711 18 16 -0.000046516 -0.000052796 -0.000112580 19 8 -0.000238557 -0.000332044 -0.000193430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737711 RMS 0.000191045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370909 RMS 0.000127326 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 3.6905D-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 --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09523 0.10396 0.12366 0.12515 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21487 0.21769 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26309 0.31413 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35604 0.39246 0.40264 0.41468 Eigenvalues --- 0.42007 0.44744 0.45344 0.45805 0.46631 Eigenvalues --- 0.93407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15819607D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91923 -0.23952 -0.95466 0.27495 Iteration 1 RMS(Cart)= 0.03153899 RMS(Int)= 0.00071905 Iteration 2 RMS(Cart)= 0.00082033 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05708 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00041 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00037 2.63638 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00002 -0.00001 -0.00004 2.05666 R13 2.09924 0.00032 0.00018 0.00030 0.00047 2.09971 R14 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 R15 2.70721 0.00020 -0.00201 -0.00050 -0.00264 2.70457 R16 2.09099 0.00008 0.00087 0.00023 0.00111 2.09210 R17 2.08656 0.00014 0.00039 0.00067 0.00105 2.08762 R18 3.46659 -0.00026 -0.00308 -0.00111 -0.00402 3.46257 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75609 0.00036 -0.00027 0.00045 0.00018 2.75627 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00066 2.09472 A2 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 A3 2.09404 0.00001 0.00034 0.00008 0.00040 2.09444 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10192 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09027 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08720 A8 2.10044 -0.00012 -0.00380 -0.00160 -0.00490 2.09554 A9 2.09467 0.00007 0.00455 0.00176 0.00574 2.10041 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A11 2.13083 0.00024 0.00514 0.00293 0.00724 2.13807 A12 2.06623 -0.00026 -0.00475 -0.00265 -0.00676 2.05948 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09512 A19 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A20 1.95470 -0.00017 -0.00132 -0.00147 -0.00255 1.95216 A21 2.03176 -0.00023 0.00466 0.00122 0.00464 2.03641 A22 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A23 1.81294 0.00004 -0.00300 -0.00225 -0.00493 1.80801 A24 1.81684 0.00021 0.00228 0.00208 0.00483 1.82167 A25 1.93963 0.00002 -0.00243 -0.00087 -0.00329 1.93634 A26 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A27 1.90398 -0.00021 0.00976 0.00155 0.01100 1.91498 A28 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85513 A29 1.88779 0.00021 -0.00264 0.00045 -0.00218 1.88561 A30 1.91243 -0.00004 -0.00247 -0.00041 -0.00271 1.90972 A31 2.15824 -0.00015 0.00001 -0.00138 -0.00269 2.15555 A32 1.70156 0.00014 0.00092 -0.00078 -0.00053 1.70103 A33 1.87521 -0.00033 0.00286 0.00010 0.00301 1.87821 A34 1.96363 0.00014 -0.00493 -0.00031 -0.00514 1.95849 D1 0.01197 -0.00008 0.00255 -0.00012 0.00245 0.01443 D2 -3.12614 0.00000 0.00268 -0.00095 0.00175 -3.12439 D3 -3.13617 -0.00006 0.00303 -0.00006 0.00298 -3.13320 D4 0.00890 0.00001 0.00316 -0.00089 0.00227 0.01117 D5 -0.00247 0.00002 -0.00191 -0.00007 -0.00199 -0.00446 D6 3.13274 0.00001 -0.00130 0.00012 -0.00119 3.13155 D7 -3.13751 0.00000 -0.00239 -0.00013 -0.00251 -3.14002 D8 -0.00230 0.00000 -0.00177 0.00006 -0.00171 -0.00401 D9 -0.00659 0.00005 0.00045 0.00013 0.00056 -0.00603 D10 -3.13281 0.00011 -0.00542 -0.00060 -0.00597 -3.13878 D11 3.13152 -0.00002 0.00032 0.00097 0.00126 3.13278 D12 0.00530 0.00003 -0.00555 0.00023 -0.00527 0.00004 D13 -0.00817 0.00004 -0.00404 0.00004 -0.00399 -0.01215 D14 3.10821 0.00012 -0.00867 0.00125 -0.00735 3.10085 D15 3.11810 -0.00002 0.00171 0.00075 0.00246 3.12057 D16 -0.04871 0.00006 -0.00293 0.00195 -0.00090 -0.04961 D17 -1.82054 -0.00004 0.03464 0.00994 0.04455 -1.77599 D18 0.25726 -0.00001 0.03106 0.00881 0.03993 0.29720 D19 2.38274 -0.00019 0.03318 0.00893 0.04226 2.42500 D20 1.33649 0.00002 0.02881 0.00922 0.03803 1.37452 D21 -2.86889 0.00005 0.02524 0.00809 0.03341 -2.83548 D22 -0.74342 -0.00013 0.02735 0.00820 0.03574 -0.70768 D23 0.01772 -0.00009 0.00470 -0.00024 0.00449 0.02221 D24 -3.12351 0.00000 0.00490 -0.00098 0.00394 -3.11957 D25 -3.09959 -0.00018 0.00905 -0.00148 0.00751 -3.09208 D26 0.04237 -0.00009 0.00925 -0.00222 0.00696 0.04933 D27 -1.58280 -0.00005 -0.03837 -0.02022 -0.05853 -1.64134 D28 2.56784 -0.00007 -0.03549 -0.01964 -0.05537 2.51247 D29 0.48045 -0.00004 -0.04096 -0.02217 -0.06330 0.41715 D30 1.53384 0.00004 -0.04292 -0.01900 -0.06177 1.47207 D31 -0.59870 0.00002 -0.04003 -0.01841 -0.05861 -0.65731 D32 -2.68610 0.00004 -0.04550 -0.02095 -0.06654 -2.75263 D33 -0.01244 0.00007 -0.00173 0.00025 -0.00150 -0.01394 D34 3.13553 0.00007 -0.00235 0.00006 -0.00230 3.13323 D35 3.12879 -0.00003 -0.00192 0.00100 -0.00095 3.12783 D36 -0.00643 -0.00002 -0.00254 0.00080 -0.00175 -0.00818 D37 0.02325 0.00006 0.05506 0.03099 0.08602 0.10926 D38 2.14965 0.00014 0.05253 0.03033 0.08267 2.23233 D39 -2.13700 0.00026 0.05209 0.03050 0.08260 -2.05441 D40 1.01021 0.00012 -0.01433 -0.00123 -0.01579 0.99443 D41 -1.02291 0.00000 -0.01021 -0.00060 -0.01087 -1.03378 D42 -1.10164 0.00008 -0.01557 -0.00136 -0.01700 -1.11864 D43 -3.13477 -0.00003 -0.01145 -0.00074 -0.01208 3.13634 D44 -3.11732 0.00000 -0.01251 -0.00132 -0.01397 -3.13128 D45 1.13275 -0.00011 -0.00839 -0.00070 -0.00905 1.12370 D46 -0.68984 -0.00012 -0.02731 -0.01927 -0.04634 -0.73618 D47 1.27262 -0.00037 -0.02516 -0.01965 -0.04482 1.22780 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108242 0.001800 NO RMS Displacement 0.031467 0.001200 NO Predicted change in Energy=-2.513246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.839285 -1.055551 0.100283 2 6 0 -1.597978 -1.391019 0.640899 3 6 0 -0.532714 -0.475219 0.599864 4 6 0 -0.722084 0.784696 0.001936 5 6 0 -1.969480 1.103074 -0.558497 6 6 0 -3.025633 0.193211 -0.503417 7 1 0 -3.661851 -1.767847 0.143087 8 1 0 -1.453044 -2.369589 1.095158 9 1 0 -2.116688 2.068881 -1.041235 10 1 0 -3.991053 0.452369 -0.933860 11 6 0 0.354046 1.831299 -0.032651 12 1 0 0.248521 2.526391 0.827755 13 1 0 0.334899 2.412488 -0.978250 14 6 0 0.787128 -0.842382 1.174981 15 1 0 0.928267 -0.377912 2.169968 16 1 0 0.890692 -1.932071 1.324159 17 8 0 1.704217 1.368384 0.072587 18 16 0 2.127379 -0.247858 0.076057 19 8 0 1.936867 -0.870547 -1.229066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394865 0.000000 3 C 2.430357 1.405404 0.000000 4 C 2.806906 2.430884 1.407396 0.000000 5 C 2.418721 2.792322 2.428396 1.404082 0.000000 6 C 1.399495 2.420216 2.806897 2.431372 1.395114 7 H 1.088950 2.156244 3.416289 3.895847 3.405661 8 H 2.153634 1.088558 2.163554 3.417448 3.880808 9 H 3.404009 3.881950 3.416814 2.163851 1.089719 10 H 2.160982 3.406575 3.895233 3.416477 2.156635 11 C 4.306847 3.827192 2.550773 1.501543 2.491104 12 H 4.784775 4.334810 3.109972 2.158137 2.977760 13 H 4.823480 4.563366 3.403240 2.174323 2.683453 14 C 3.788309 2.504990 1.485783 2.510207 3.793235 15 H 4.351694 3.121915 2.146896 2.962377 4.246738 16 H 4.022299 2.636865 2.161737 3.424930 4.575706 17 O 5.149722 4.340712 2.946312 2.496522 3.736939 18 S 5.031969 3.937531 2.720691 3.031684 4.360268 19 O 4.961151 4.032715 3.098402 3.365296 4.427684 6 7 8 9 10 6 C 0.000000 7 H 2.160670 0.000000 8 H 3.405353 2.479387 0.000000 9 H 2.152571 4.302398 4.970373 0.000000 10 H 1.088338 2.489488 4.303702 2.477476 0.000000 11 C 3.785126 5.395569 4.710095 2.679218 4.646882 12 H 4.235072 5.848099 5.190131 3.049041 5.037743 13 H 4.055098 5.891231 5.510356 2.476350 4.749516 14 C 4.292624 4.659904 2.712399 4.671103 5.380949 15 H 4.806922 5.206664 3.285215 5.056715 5.875613 16 H 4.816063 4.706118 2.395196 5.535976 5.883506 17 O 4.907575 6.215755 4.998640 4.041114 5.855607 18 S 5.204216 5.985820 4.284827 4.962633 6.240631 19 O 5.126846 5.833832 4.375002 5.010670 6.080912 11 12 13 14 15 11 C 0.000000 12 H 1.111120 0.000000 13 H 1.110091 1.811653 0.000000 14 C 2.965553 3.429183 3.928752 0.000000 15 H 3.172046 3.270867 4.248493 1.107091 0.000000 16 H 4.036320 4.531743 4.948251 1.104718 1.769807 17 O 1.431198 2.007563 2.017286 2.635112 2.837368 18 S 2.734854 3.433892 3.376683 1.832312 2.416453 19 O 3.352119 4.315114 3.661629 2.664983 3.579580 16 17 18 19 16 H 0.000000 17 O 3.622329 0.000000 18 S 2.433871 1.670724 0.000000 19 O 2.956396 2.600238 1.458555 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 2.865192 -0.898563 0.147533 2 6 0 1.642686 -1.429256 -0.264162 3 6 0 0.524589 -0.594460 -0.431894 4 6 0 0.641890 0.784246 -0.174650 5 6 0 1.871634 1.303781 0.260389 6 6 0 2.980185 0.470657 0.413236 7 1 0 3.728788 -1.550944 0.267588 8 1 0 1.553793 -2.497407 -0.454190 9 1 0 1.963756 2.366923 0.481135 10 1 0 3.931156 0.884231 0.743527 11 6 0 -0.494961 1.743146 -0.381313 12 1 0 -0.437218 2.203187 -1.391073 13 1 0 -0.504422 2.544456 0.386877 14 6 0 -0.774634 -1.168918 -0.867288 15 1 0 -0.950143 -0.979565 -1.943853 16 1 0 -0.813498 -2.265006 -0.735059 17 8 0 -1.815537 1.193170 -0.337312 18 16 0 -2.140773 -0.392774 0.075385 19 8 0 -1.904379 -0.653831 1.490783 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114148 0.7716659 0.6463837 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 343.9576104067 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006945 0.001813 -0.000002 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) = -0.773090905506E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 0.000188067 -0.000135831 -0.000059718 2 6 -0.000089522 -0.000108180 -0.000052602 3 6 0.000008285 0.000399916 -0.000249213 4 6 0.000218746 -0.000416785 0.000648061 5 6 -0.000200167 0.000165608 0.000039241 6 6 0.000142858 0.000068692 -0.000150894 7 1 0.000007022 -0.000029576 -0.000068953 8 1 0.000004797 0.000014525 0.000027580 9 1 -0.000017304 0.000036890 0.000086544 10 1 0.000000201 -0.000025329 -0.000030893 11 6 -0.000302157 0.000027595 -0.000637381 12 1 0.000090644 0.000379731 0.000218635 13 1 -0.000253403 0.000004005 -0.000439667 14 6 0.000208829 0.000071895 0.000187339 15 1 -0.000084181 -0.000020719 0.000037265 16 1 -0.000014638 -0.000105805 0.000012289 17 8 0.000354081 0.000334400 0.001083689 18 16 0.000080439 -0.000044322 -0.000263133 19 8 -0.000342597 -0.000616709 -0.000388187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083689 RMS 0.000273891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655387 RMS 0.000199344 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= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2067D-01 7.2542D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06146 0.06704 0.07186 Eigenvalues --- 0.08797 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17557 Eigenvalues --- 0.21596 0.21999 0.22248 0.22765 0.23696 Eigenvalues --- 0.24583 0.26290 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34860 0.34914 0.34989 Eigenvalues --- 0.35000 0.35189 0.39263 0.40630 0.41460 Eigenvalues --- 0.43631 0.44837 0.45443 0.45815 0.47111 Eigenvalues --- 0.94762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.43795378D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.82063 9.23118 -2.67991 -2.76146 1.03083 Iteration 1 RMS(Cart)= 0.05470260 RMS(Int)= 0.00244231 Iteration 2 RMS(Cart)= 0.00273250 RMS(Int)= 0.00101713 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00101712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00105 -0.00033 0.00098 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00022 -0.00182 2.65400 R5 2.05708 0.00000 -0.00013 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00014 -0.00227 2.65106 R9 2.83750 0.00004 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63638 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05670 R13 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R14 2.09777 0.00038 -0.00105 0.00082 -0.00023 2.09753 R15 2.70457 0.00047 0.00481 -0.00171 0.00259 2.70716 R16 2.09210 0.00001 -0.00162 0.00055 -0.00108 2.09102 R17 2.08762 0.00010 -0.00304 0.00178 -0.00125 2.08636 R18 3.46257 -0.00015 0.00651 -0.00197 0.00526 3.46783 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75627 0.00066 -0.00170 0.00041 -0.00129 2.75498 A1 2.09472 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09444 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10192 -0.00002 -0.00207 0.00010 -0.00244 2.09947 A5 2.09027 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09100 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08720 0.00005 0.00109 0.00010 0.00137 2.08858 A8 2.09554 -0.00022 0.00855 -0.00026 0.01023 2.10577 A9 2.10041 0.00017 -0.00965 0.00018 -0.01169 2.08871 A10 2.08530 0.00000 0.00074 0.00025 0.00166 2.08696 A11 2.13807 0.00035 -0.01389 0.00205 -0.01507 2.12300 A12 2.05948 -0.00034 0.01317 -0.00238 0.01333 2.07281 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00230 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09228 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09549 A18 2.09512 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.92851 0.00028 0.00035 0.00033 0.00177 1.93028 A20 1.95216 -0.00024 0.00649 -0.00149 0.00601 1.95817 A21 2.03641 -0.00035 -0.00450 -0.00017 -0.00951 2.02690 A22 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A23 1.80801 0.00004 0.01137 -0.00170 0.01085 1.81886 A24 1.82167 0.00029 -0.01346 0.00257 -0.00899 1.81267 A25 1.93634 0.00007 0.00653 -0.00109 0.00546 1.94180 A26 1.95984 0.00008 0.00464 -0.00060 0.00456 1.96440 A27 1.91498 -0.00040 -0.01551 0.00036 -0.01622 1.89876 A28 1.85513 -0.00005 0.00096 0.00024 0.00100 1.85614 A29 1.88561 0.00034 0.00108 0.00219 0.00321 1.88882 A30 1.90972 -0.00001 0.00289 -0.00101 0.00258 1.91229 A31 2.15555 -0.00026 0.01212 -0.00190 0.00489 2.16043 A32 1.70103 0.00024 0.00577 -0.00202 0.00117 1.70220 A33 1.87821 -0.00053 -0.00393 0.00017 -0.00355 1.87466 A34 1.95849 0.00028 0.00578 -0.00043 0.00571 1.96421 D1 0.01443 -0.00013 -0.00145 0.00002 -0.00133 0.01310 D2 -3.12439 -0.00003 0.00045 -0.00058 -0.00002 -3.12441 D3 -3.13320 -0.00011 -0.00108 -0.00059 -0.00164 -3.13483 D4 0.01117 0.00000 0.00082 -0.00119 -0.00033 0.01084 D5 -0.00446 0.00004 0.00237 -0.00087 0.00150 -0.00296 D6 3.13155 0.00003 0.00161 -0.00066 0.00088 3.13244 D7 -3.14002 0.00002 0.00200 -0.00025 0.00181 -3.13821 D8 -0.00401 0.00001 0.00124 -0.00004 0.00119 -0.00282 D9 -0.00603 0.00008 -0.00179 0.00063 -0.00125 -0.00729 D10 -3.13878 0.00015 0.00827 -0.00167 0.00682 -3.13196 D11 3.13278 -0.00003 -0.00370 0.00123 -0.00256 3.13022 D12 0.00004 0.00005 0.00636 -0.00107 0.00551 0.00555 D13 -0.01215 0.00006 0.00405 -0.00045 0.00361 -0.00854 D14 3.10085 0.00020 0.00412 -0.00373 0.00076 3.10161 D15 3.12057 -0.00001 -0.00610 0.00186 -0.00427 3.11629 D16 -0.04961 0.00012 -0.00603 -0.00142 -0.00712 -0.05674 D17 -1.77599 -0.00011 -0.07895 0.01038 -0.06866 -1.84465 D18 0.29720 -0.00008 -0.07033 0.00955 -0.06058 0.23661 D19 2.42500 -0.00032 -0.07444 0.00811 -0.06565 2.35935 D20 1.37452 -0.00003 -0.06877 0.00806 -0.06066 1.31386 D21 -2.83548 0.00000 -0.06016 0.00723 -0.05258 -2.88806 D22 -0.70768 -0.00024 -0.06427 0.00579 -0.05765 -0.76532 D23 0.02221 -0.00016 -0.00318 -0.00040 -0.00348 0.01873 D24 -3.11957 -0.00003 -0.00148 -0.00073 -0.00210 -3.12167 D25 -3.09208 -0.00030 -0.00266 0.00266 -0.00025 -3.09233 D26 0.04933 -0.00017 -0.00096 0.00233 0.00113 0.05045 D27 -1.64134 -0.00005 0.12631 -0.01138 0.11513 -1.52621 D28 2.51247 -0.00010 0.12212 -0.01136 0.10977 2.62224 D29 0.41715 -0.00003 0.13849 -0.01349 0.12415 0.54129 D30 1.47207 0.00009 0.12613 -0.01457 0.11212 1.58419 D31 -0.65731 0.00004 0.12195 -0.01456 0.10676 -0.55055 D32 -2.75263 0.00011 0.13831 -0.01668 0.12114 -2.63149 D33 -0.01394 0.00010 -0.00006 0.00107 0.00092 -0.01303 D34 3.13323 0.00011 0.00071 0.00086 0.00153 3.13477 D35 3.12783 -0.00002 -0.00175 0.00140 -0.00045 3.12738 D36 -0.00818 -0.00001 -0.00099 0.00119 0.00017 -0.00801 D37 0.10926 0.00002 -0.18969 0.02348 -0.16613 -0.05686 D38 2.23233 0.00020 -0.18343 0.02253 -0.16158 2.07074 D39 -2.05441 0.00034 -0.18452 0.02352 -0.16092 -2.21533 D40 0.99443 0.00021 0.02142 0.00198 0.02252 1.01695 D41 -1.03378 -0.00004 0.01388 0.00325 0.01687 -1.01691 D42 -1.11864 0.00016 0.02205 0.00175 0.02356 -1.09508 D43 3.13634 -0.00009 0.01450 0.00301 0.01791 -3.12893 D44 -3.13128 0.00004 0.01891 0.00080 0.01925 -3.11204 D45 1.12370 -0.00021 0.01136 0.00206 0.01360 1.13729 D46 -0.73618 -0.00019 0.10942 -0.01720 0.09310 -0.64308 D47 1.22780 -0.00058 0.10971 -0.01814 0.09148 1.31928 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195701 0.001800 NO RMS Displacement 0.054906 0.001200 NO Predicted change in Energy=-1.651780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827882 -1.063874 0.079791 2 6 0 -1.591384 -1.390555 0.637859 3 6 0 -0.535069 -0.465416 0.610200 4 6 0 -0.726188 0.792370 0.008123 5 6 0 -1.967479 1.103341 -0.566824 6 6 0 -3.016677 0.183957 -0.525225 7 1 0 -3.644972 -1.783223 0.109996 8 1 0 -1.444138 -2.368208 1.093144 9 1 0 -2.115852 2.068239 -1.050838 10 1 0 -3.978621 0.435252 -0.967982 11 6 0 0.354722 1.832451 -0.001720 12 1 0 0.309549 2.451738 0.919381 13 1 0 0.292624 2.493312 -0.891346 14 6 0 0.787924 -0.809196 1.190904 15 1 0 0.949911 -0.290613 2.154866 16 1 0 0.892073 -1.888750 1.397437 17 8 0 1.700851 1.343235 -0.030974 18 16 0 2.101465 -0.276973 0.025176 19 8 0 1.861349 -0.956286 -1.242210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395381 0.000000 3 C 2.428266 1.404439 0.000000 4 C 2.804977 2.431110 1.407497 0.000000 5 C 2.419758 2.795036 2.428617 1.402879 0.000000 6 C 1.399561 2.421428 2.805218 2.429190 1.395641 7 H 1.089041 2.156397 3.414427 3.894015 3.406511 8 H 2.154743 1.088472 2.163391 3.417891 3.883430 9 H 3.405209 3.884588 3.417211 2.163425 1.089639 10 H 2.160882 3.407521 3.893573 3.414474 2.156841 11 C 4.303988 3.818921 2.538970 1.500077 2.498712 12 H 4.786221 4.296047 3.052664 2.157926 3.035101 13 H 4.830553 4.579561 3.419618 2.177206 2.673088 14 C 3.791238 2.510964 1.485164 2.501304 3.786773 15 H 4.378994 3.157430 2.149818 2.930984 4.226330 16 H 4.031709 2.644375 2.163876 3.425984 4.581263 17 O 5.129899 4.331253 2.946466 2.489076 3.715014 18 S 4.992060 3.905455 2.707227 3.023145 4.337284 19 O 4.873208 3.955327 3.068419 3.363998 4.399788 6 7 8 9 10 6 C 0.000000 7 H 2.160569 0.000000 8 H 3.406691 2.480415 0.000000 9 H 2.153666 4.303430 4.972919 0.000000 10 H 1.088357 2.488974 4.304793 2.478593 0.000000 11 C 3.789185 5.392878 4.698953 2.694435 4.654427 12 H 4.277089 5.850490 5.132007 3.148239 5.100663 13 H 4.051992 5.898822 5.530725 2.450894 4.741837 14 C 4.290272 4.665582 2.724367 4.662291 5.378605 15 H 4.810605 5.246172 3.342922 5.023906 5.879583 16 H 4.824010 4.717353 2.404237 5.540707 5.892356 17 O 4.882958 6.194548 4.992936 4.016588 5.827420 18 S 5.168246 5.941171 4.252660 4.944046 6.201700 19 O 5.060569 5.729909 4.286449 5.000251 6.009729 11 12 13 14 15 11 C 0.000000 12 H 1.110849 0.000000 13 H 1.109968 1.811284 0.000000 14 C 2.930583 3.307002 3.935435 0.000000 15 H 3.084237 3.075220 4.178717 1.106522 0.000000 16 H 4.011698 4.405418 4.979994 1.104056 1.769487 17 O 1.432568 2.016848 2.011473 2.638064 2.830418 18 S 2.738887 3.384735 3.433133 1.835095 2.421124 19 O 3.403791 4.323794 3.805751 2.663441 3.579660 16 17 18 19 16 H 0.000000 17 O 3.624942 0.000000 18 S 2.437940 1.669946 0.000000 19 O 2.962553 2.603968 1.457871 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 2.839762 -0.909747 0.151102 2 6 0 1.621295 -1.424827 -0.292877 3 6 0 0.515919 -0.576678 -0.469621 4 6 0 0.639654 0.796817 -0.188110 5 6 0 1.863822 1.300952 0.275928 6 6 0 2.961732 0.454678 0.437878 7 1 0 3.694978 -1.571533 0.280154 8 1 0 1.526462 -2.489314 -0.499381 9 1 0 1.960569 2.360000 0.513353 10 1 0 3.909832 0.854683 0.792310 11 6 0 -0.496640 1.750860 -0.409173 12 1 0 -0.488398 2.133490 -1.452011 13 1 0 -0.468085 2.607552 0.296016 14 6 0 -0.788046 -1.118291 -0.930103 15 1 0 -0.981263 -0.854426 -1.987191 16 1 0 -0.833475 -2.219852 -0.871460 17 8 0 -1.813811 1.212834 -0.242321 18 16 0 -2.125129 -0.392554 0.096097 19 8 0 -1.844131 -0.735624 1.484885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871260 0.7813433 0.6543334 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 344.3139558237 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011161 -0.002695 0.000089 Ang= -1.32 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) = -0.772029182867E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 0.000194836 -0.000040132 -0.000045485 2 6 -0.000174753 -0.000197651 -0.000044797 3 6 0.000009715 -0.000125944 0.000180191 4 6 -0.000231080 0.000104232 0.000506989 5 6 -0.000387429 0.000121204 -0.000160111 6 6 0.000120959 0.000000065 -0.000082815 7 1 0.000014516 -0.000006445 -0.000049413 8 1 -0.000004207 0.000029525 0.000021071 9 1 -0.000016685 0.000011954 0.000068576 10 1 0.000010153 -0.000036162 -0.000021560 11 6 -0.000165888 0.000375235 -0.000641824 12 1 0.000084424 0.000263990 0.000140596 13 1 -0.000183103 0.000043047 -0.000276551 14 6 0.000284681 -0.000280414 0.000175110 15 1 -0.000125491 -0.000098484 -0.000000381 16 1 -0.000055450 -0.000117711 0.000020557 17 8 0.000683305 0.000672929 0.000605162 18 16 0.000179473 -0.000184597 0.000021786 19 8 -0.000237977 -0.000534640 -0.000417099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683305 RMS 0.000251205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908852 RMS 0.000208080 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=-6.43D-01 Trust test=-6.43D-01 RLast= 4.50D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00752 0.01447 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05935 0.06458 0.07113 Eigenvalues --- 0.07613 0.09511 0.10380 0.12303 0.12441 Eigenvalues --- 0.14628 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32349 0.32503 0.32888 Eigenvalues --- 0.33139 0.33205 0.34305 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37444 0.39726 0.41452 Eigenvalues --- 0.43782 0.45088 0.45795 0.46231 0.57798 Eigenvalues --- 0.92245 Eigenvalue 1 is 6.05D-05 Eigenvector: D37 D38 D39 D29 D32 1 -0.37888 -0.37375 -0.37091 0.27493 0.26485 D27 D30 D28 D31 D46 1 0.25750 0.24741 0.24443 0.23434 0.22834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94148365D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.136D+01 DidBck=T Rises=F En-DIIS coefs: 0.32311 0.00000 0.00000 0.00000 0.67689 Iteration 1 RMS(Cart)= 0.11452395 RMS(Int)= 0.24390185 Iteration 2 RMS(Cart)= 0.09684801 RMS(Int)= 0.17408839 Iteration 3 RMS(Cart)= 0.06958723 RMS(Int)= 0.10996536 Iteration 4 RMS(Cart)= 0.06655809 RMS(Int)= 0.05547591 Iteration 5 RMS(Cart)= 0.03824650 RMS(Int)= 0.03359975 Iteration 6 RMS(Cart)= 0.00706420 RMS(Int)= 0.03318341 Iteration 7 RMS(Cart)= 0.00023443 RMS(Int)= 0.03318303 Iteration 8 RMS(Cart)= 0.00001028 RMS(Int)= 0.03318303 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.03318303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00054 2.63635 R2 2.64479 0.00003 0.00010 -0.00050 0.01240 2.65719 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01343 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00383 -0.01112 2.64866 R7 2.80655 0.00011 0.00056 0.00526 0.03835 2.84490 R8 2.65106 0.00032 0.00058 0.01702 0.00912 2.66018 R9 2.83474 0.00059 0.00092 0.01981 -0.00652 2.82822 R10 2.63738 -0.00007 -0.00030 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05953 R12 2.05670 -0.00001 0.00002 0.00008 0.00010 2.05680 R13 2.09920 0.00026 0.00010 0.00282 0.00293 2.10213 R14 2.09753 0.00026 0.00047 0.00227 0.00274 2.10027 R15 2.70716 0.00073 0.00189 -0.00975 -0.03727 2.66989 R16 2.09102 -0.00006 -0.00070 0.00428 0.00357 2.09460 R17 2.08636 0.00011 -0.00012 0.00576 0.00564 2.09200 R18 3.46783 0.00014 0.00154 -0.03625 -0.00857 3.45926 R19 3.15574 0.00091 0.00236 0.01827 0.00788 3.16362 R20 2.75498 0.00065 0.00102 0.01322 0.01424 2.76922 A1 2.09574 0.00012 0.00021 -0.00807 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00597 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09276 A4 2.09947 -0.00002 -0.00019 0.01723 0.00590 2.10537 A5 2.09144 0.00002 0.00030 -0.00681 -0.00096 2.09049 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00739 -0.00935 2.07923 A8 2.10577 -0.00018 -0.00030 -0.07544 -0.02869 2.07708 A9 2.08871 0.00019 0.00000 0.08346 0.03790 2.12662 A10 2.08696 -0.00014 -0.00032 -0.01458 0.00982 2.09678 A11 2.12300 0.00025 0.00093 0.11948 0.01454 2.13754 A12 2.07281 -0.00010 -0.00041 -0.10396 -0.02405 2.04876 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00149 2.10093 A14 2.09303 0.00002 -0.00010 -0.01046 -0.00072 2.09231 A15 2.08773 0.00003 0.00015 -0.00779 0.00219 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09549 -0.00007 -0.00037 0.00085 -0.00048 2.09501 A18 2.09465 -0.00003 0.00014 0.00437 0.00355 2.09820 A19 1.93028 0.00020 0.00247 -0.00359 0.05610 1.98639 A20 1.95817 -0.00013 -0.00142 -0.05634 -0.04080 1.91737 A21 2.02690 -0.00027 -0.00107 0.08310 -0.08345 1.94345 A22 1.90751 -0.00002 0.00024 0.00031 -0.00780 1.89970 A23 1.81886 -0.00001 -0.00125 -0.08502 -0.02991 1.78895 A24 1.81267 0.00024 0.00100 0.06076 0.11148 1.92415 A25 1.94180 -0.00001 0.00085 -0.03070 -0.03399 1.90781 A26 1.96440 0.00007 0.00090 -0.02688 -0.01198 1.95242 A27 1.89876 -0.00031 -0.00540 0.08518 0.05963 1.95839 A28 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84742 A29 1.88882 0.00024 0.00200 -0.01505 -0.00967 1.87915 A30 1.91229 0.00009 0.00202 -0.00927 0.00160 1.91389 A31 2.16043 -0.00031 -0.00170 -0.02448 -0.18445 1.97598 A32 1.70220 0.00045 -0.00139 -0.01942 -0.11195 1.59025 A33 1.87466 -0.00040 -0.00251 0.01477 0.00175 1.87641 A34 1.96421 0.00010 0.00405 -0.02169 -0.00666 1.95755 D1 0.01310 -0.00007 -0.00343 -0.01205 -0.01583 -0.00274 D2 -3.12441 0.00000 -0.00343 -0.01867 -0.02347 3.13531 D3 -3.13483 -0.00007 -0.00377 -0.00956 -0.01298 3.13538 D4 0.01084 0.00000 -0.00377 -0.01618 -0.02061 -0.00977 D5 -0.00296 0.00002 0.00216 0.00200 0.00486 0.00190 D6 3.13244 0.00000 0.00148 0.00519 0.00707 3.13951 D7 -3.13821 0.00002 0.00250 -0.00050 0.00199 -3.13622 D8 -0.00282 0.00000 0.00182 0.00269 0.00420 0.00139 D9 -0.00729 0.00005 0.00032 0.01083 0.01021 0.00292 D10 -3.13196 0.00016 0.00551 -0.03351 -0.03105 3.12018 D11 3.13022 -0.00002 0.00032 0.01746 0.01784 -3.13513 D12 0.00555 0.00008 0.00551 -0.02688 -0.02342 -0.01787 D13 -0.00854 0.00003 0.00403 0.00054 0.00625 -0.00229 D14 3.10161 0.00022 0.01350 0.03403 0.05403 -3.12754 D15 3.11629 -0.00008 -0.00111 0.04290 0.04806 -3.11883 D16 -0.05674 0.00011 0.00836 0.07638 0.09584 0.03910 D17 -1.84465 -0.00004 -0.01524 0.40011 0.38289 -1.46176 D18 0.23661 -0.00007 -0.01418 0.35313 0.34191 0.57852 D19 2.35935 -0.00013 -0.01479 0.38318 0.37875 2.73810 D20 1.31386 0.00007 -0.01005 0.35664 0.34095 1.65481 D21 -2.88806 0.00004 -0.00899 0.30966 0.29996 -2.58809 D22 -0.76532 -0.00002 -0.00961 0.33971 0.33681 -0.42852 D23 0.01873 -0.00008 -0.00532 -0.01050 -0.01723 0.00150 D24 -3.12167 0.00001 -0.00538 -0.01980 -0.02563 3.13589 D25 -3.09233 -0.00028 -0.01454 -0.04702 -0.06328 3.12757 D26 0.05045 -0.00018 -0.01460 -0.05632 -0.07168 -0.02123 D27 -1.52621 -0.00010 -0.00547 -0.82331 -0.81372 -2.33993 D28 2.62224 -0.00013 -0.00656 -0.78152 -0.81400 1.80824 D29 0.54129 -0.00015 -0.00598 -0.87997 -0.86980 -0.32851 D30 1.58419 0.00009 0.00393 -0.78856 -0.76662 0.81757 D31 -0.55055 0.00006 0.00284 -0.74678 -0.76690 -1.31744 D32 -2.63149 0.00004 0.00342 -0.84522 -0.82270 2.82899 D33 -0.01303 0.00006 0.00223 0.00927 0.01174 -0.00129 D34 3.13477 0.00008 0.00292 0.00609 0.00953 -3.13889 D35 3.12738 -0.00003 0.00229 0.01854 0.02012 -3.13568 D36 -0.00801 -0.00002 0.00298 0.01537 0.01792 0.00991 D37 -0.05686 0.00007 0.00714 1.21249 1.16406 1.10720 D38 2.07074 0.00015 0.00870 1.19558 1.16664 -3.04581 D39 -2.21533 0.00022 0.00887 1.18681 1.18969 -1.02564 D40 1.01695 0.00006 0.00875 -0.07841 -0.10006 0.91689 D41 -1.01691 -0.00012 0.00566 -0.05115 -0.05039 -1.06730 D42 -1.09508 0.00011 0.00971 -0.08248 -0.08806 -1.18313 D43 -3.12893 -0.00007 0.00663 -0.05522 -0.03840 3.11586 D44 -3.11204 -0.00001 0.00765 -0.06231 -0.07330 3.09785 D45 1.13729 -0.00019 0.00457 -0.03504 -0.02364 1.11365 D46 -0.64308 -0.00011 -0.00891 -0.73065 -0.67816 -1.32124 D47 1.31928 -0.00030 -0.01118 -0.73059 -0.73038 0.58889 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.461021 0.001800 NO RMS Displacement 0.348041 0.001200 NO Predicted change in Energy=-8.091432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885311 -1.022614 0.178909 2 6 0 -1.624383 -1.397404 0.643551 3 6 0 -0.531327 -0.512804 0.546885 4 6 0 -0.726812 0.753935 -0.020274 5 6 0 -2.000230 1.130129 -0.487734 6 6 0 -3.075262 0.249456 -0.389363 7 1 0 -3.722423 -1.714731 0.252493 8 1 0 -1.482381 -2.381134 1.088391 9 1 0 -2.148738 2.118135 -0.923144 10 1 0 -4.058191 0.542021 -0.753908 11 6 0 0.384012 1.744778 -0.175840 12 1 0 0.115223 2.775043 0.146242 13 1 0 0.716926 1.775376 -1.235782 14 6 0 0.806787 -0.944217 1.085155 15 1 0 0.844282 -0.746860 2.175212 16 1 0 0.965935 -2.033634 0.969484 17 8 0 1.472470 1.434255 0.669720 18 16 0 2.191490 -0.033617 0.307751 19 8 0 2.160138 -0.325315 -1.127988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395098 0.000000 3 C 2.436504 1.409479 0.000000 4 C 2.802663 2.423749 1.401611 0.000000 5 C 2.421174 2.794546 2.434613 1.407706 0.000000 6 C 1.406122 2.425719 2.815885 2.430215 1.393182 7 H 1.088667 2.157636 3.422628 3.891324 3.406921 8 H 2.154285 1.088932 2.165269 3.410086 3.883466 9 H 3.409013 3.884391 3.420357 2.167508 1.089859 10 H 2.166537 3.411405 3.904291 3.417779 2.156832 11 C 4.297997 3.818162 2.541034 1.496629 2.481871 12 H 4.840090 4.547841 3.374683 2.195821 2.753691 13 H 4.775585 4.368083 3.157817 2.145968 2.891169 14 C 3.802500 2.512166 1.505457 2.541185 3.828346 15 H 4.239237 2.977163 2.144419 3.088832 4.325000 16 H 4.059466 2.687149 2.175617 3.408160 4.575043 17 O 5.026664 4.196364 2.796664 2.403282 3.673124 18 S 5.173840 4.066149 2.774985 3.040449 4.422401 19 O 5.258398 4.313968 3.175584 3.275101 4.453864 6 7 8 9 10 6 C 0.000000 7 H 2.165370 0.000000 8 H 3.411896 2.482056 0.000000 9 H 2.152982 4.306909 4.973302 0.000000 10 H 1.088410 2.493694 4.309721 2.481691 0.000000 11 C 3.774674 5.386509 4.701580 2.666961 4.638314 12 H 4.104225 5.907359 5.479612 2.588559 4.818096 13 H 4.174392 5.839831 5.245504 2.902974 4.955312 14 C 4.320806 4.669128 2.702782 4.705995 5.409165 15 H 4.788791 5.048605 3.043911 5.173604 5.854503 16 H 4.836346 4.753575 2.475712 5.524528 5.903044 17 O 4.817393 6.089096 4.843927 4.014729 5.780226 18 S 5.320224 6.148460 4.429172 4.998272 6.365297 19 O 5.318397 6.200058 4.733568 4.957703 6.289660 11 12 13 14 15 11 C 0.000000 12 H 1.112399 0.000000 13 H 1.111416 1.808694 0.000000 14 C 2.999924 3.897783 3.576452 0.000000 15 H 3.456524 4.129413 4.244146 1.108413 0.000000 16 H 3.990839 4.952253 4.408373 1.107040 1.767588 17 O 1.412847 1.978348 2.078015 2.504566 2.723672 18 S 2.581381 3.496505 2.798087 1.830561 2.410621 19 O 2.889029 3.926520 2.550957 2.666946 3.580545 16 17 18 19 16 H 0.000000 17 O 3.517483 0.000000 18 S 2.437199 1.674115 0.000000 19 O 2.957001 2.607820 1.465407 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 2.950357 -0.833912 0.132902 2 6 0 1.719559 -1.441637 -0.116304 3 6 0 0.547702 -0.667666 -0.236099 4 6 0 0.633554 0.725163 -0.105063 5 6 0 1.876720 1.336163 0.145641 6 6 0 3.030211 0.563838 0.263657 7 1 0 3.849281 -1.440356 0.229641 8 1 0 1.662515 -2.523846 -0.222810 9 1 0 1.939535 2.419980 0.241486 10 1 0 3.989682 1.038701 0.460016 11 6 0 -0.564751 1.616645 -0.201104 12 1 0 -0.408745 2.511068 -0.843834 13 1 0 -0.867753 1.952524 0.814090 14 6 0 -0.756435 -1.358705 -0.532899 15 1 0 -0.845294 -1.520042 -1.625901 16 1 0 -0.803605 -2.365009 -0.073915 17 8 0 -1.641553 0.963800 -0.841750 18 16 0 -2.200942 -0.369604 0.001921 19 8 0 -2.098702 -0.188635 1.452512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709564 0.7487880 0.6343907 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 344.8988941891 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997185 0.073946 0.012327 -0.001766 Ang= 8.60 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) = -0.741533013904E-01 A.U. after 19 cycles NFock= 18 Conv=0.34D-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 0.001619815 0.003619494 -0.001389323 2 6 0.000103363 0.001005896 -0.000137884 3 6 0.006058770 -0.005804093 0.003635029 4 6 -0.009171263 0.001278797 -0.000807360 5 6 -0.000190500 -0.001976858 0.001283174 6 6 0.000834699 -0.004194268 0.001433523 7 1 0.000226152 0.000301253 0.000092959 8 1 -0.000107758 0.000211138 -0.000444103 9 1 0.000311491 -0.000548066 -0.000099385 10 1 0.000254349 -0.000260201 0.000311569 11 6 -0.007631555 0.009611914 -0.003703848 12 1 -0.001892018 -0.001096191 -0.000216157 13 1 0.001488777 0.001368230 -0.001429222 14 6 -0.006432151 -0.004940153 -0.003251001 15 1 0.000082688 0.000599415 -0.000138393 16 1 -0.001388942 0.001216034 -0.000930774 17 8 0.012263776 0.013910056 -0.000952972 18 16 0.002853197 -0.017414956 0.006910749 19 8 0.000717110 0.003112558 -0.000166582 ------------------------------------------------------------------- Cartesian Forces: Max 0.017414956 RMS 0.004561859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013913731 RMS 0.002952880 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= 3.16D-03 DEPred=-8.09D-03 R=-3.90D-01 Trust test=-3.90D-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 -0.51904. Iteration 1 RMS(Cart)= 0.09267173 RMS(Int)= 0.06885521 Iteration 2 RMS(Cart)= 0.06289573 RMS(Int)= 0.01317356 Iteration 3 RMS(Cart)= 0.01297240 RMS(Int)= 0.00614214 Iteration 4 RMS(Cart)= 0.00021831 RMS(Int)= 0.00613935 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00613935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 -0.00266 -0.00023 0.00000 -0.00169 2.63466 R2 2.65719 -0.00500 -0.00650 0.00000 -0.00875 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64866 0.00673 0.00567 0.00000 0.00732 2.65598 R7 2.84490 -0.00604 -0.01930 0.00000 -0.02443 2.82047 R8 2.66018 -0.00147 -0.00355 0.00000 -0.00211 2.65807 R9 2.82822 0.00989 0.00482 0.00000 0.00919 2.83741 R10 2.63273 -0.00041 0.00189 0.00000 0.00111 2.63384 R11 2.05953 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.10213 -0.00062 -0.00125 0.00000 -0.00125 2.10087 R14 2.10027 0.00185 -0.00130 0.00000 -0.00130 2.09897 R15 2.66989 0.01390 0.01800 0.00000 0.02318 2.69307 R16 2.09460 -0.00003 -0.00130 0.00000 -0.00130 2.09330 R17 2.09200 -0.00130 -0.00228 0.00000 -0.00228 2.08973 R18 3.45926 0.00129 0.00172 0.00000 -0.00211 3.45715 R19 3.16362 0.01391 -0.00333 0.00000 -0.00238 3.16124 R20 2.76922 -0.00047 -0.00672 0.00000 -0.00672 2.76250 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10537 0.00061 -0.00179 0.00000 0.00026 2.10563 A5 2.09049 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08349 A8 2.07708 -0.00435 0.00958 0.00000 0.00094 2.07801 A9 2.12662 0.00494 -0.01360 0.00000 -0.00495 2.12166 A10 2.09678 -0.00251 -0.00596 0.00000 -0.01010 2.08668 A11 2.13754 0.00020 0.00027 0.00000 0.01861 2.15615 A12 2.04876 0.00230 0.00556 0.00000 -0.00843 2.04033 A13 2.10093 0.00063 0.00197 0.00000 0.00537 2.10630 A14 2.09231 -0.00049 -0.00024 0.00000 -0.00193 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00085 2.09082 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09677 A19 1.98639 0.00105 -0.03004 0.00000 -0.03824 1.94815 A20 1.91737 0.00013 0.01805 0.00000 0.01168 1.92905 A21 1.94345 -0.00356 0.04825 0.00000 0.07942 2.02287 A22 1.89970 -0.00030 0.00409 0.00000 0.00611 1.90581 A23 1.78895 0.00215 0.00989 0.00000 -0.00041 1.78854 A24 1.92415 0.00070 -0.05319 0.00000 -0.06269 1.86146 A25 1.90781 -0.00092 0.01481 0.00000 0.01534 1.92315 A26 1.95242 -0.00092 0.00385 0.00000 0.00157 1.95399 A27 1.95839 0.00144 -0.02253 0.00000 -0.01897 1.93941 A28 1.84742 0.00078 0.00400 0.00000 0.00443 1.85185 A29 1.87915 -0.00093 0.00335 0.00000 0.00374 1.88288 A30 1.91389 0.00048 -0.00217 0.00000 -0.00464 1.90925 A31 1.97598 0.00050 0.09320 0.00000 0.12666 2.10265 A32 1.59025 0.00321 0.05750 0.00000 0.07424 1.66449 A33 1.87641 0.00012 0.00093 0.00000 0.00201 1.87842 A34 1.95755 -0.00410 0.00049 0.00000 -0.00131 1.95624 D1 -0.00274 0.00007 0.00891 0.00000 0.00884 0.00611 D2 3.13531 0.00022 0.01219 0.00000 0.01255 -3.13532 D3 3.13538 0.00003 0.00759 0.00000 0.00738 -3.14043 D4 -0.00977 0.00018 0.01087 0.00000 0.01109 0.00132 D5 0.00190 -0.00004 -0.00330 0.00000 -0.00358 -0.00168 D6 3.13951 -0.00008 -0.00413 0.00000 -0.00411 3.13539 D7 -3.13622 0.00000 -0.00197 0.00000 -0.00211 -3.13833 D8 0.00139 -0.00004 -0.00280 0.00000 -0.00265 -0.00126 D9 0.00292 0.00001 -0.00465 0.00000 -0.00410 -0.00118 D10 3.12018 0.00016 0.01258 0.00000 0.01345 3.13363 D11 -3.13513 -0.00014 -0.00793 0.00000 -0.00780 3.14026 D12 -0.01787 0.00001 0.00930 0.00000 0.00975 -0.00812 D13 -0.00229 -0.00012 -0.00512 0.00000 -0.00579 -0.00808 D14 -3.12754 0.00081 -0.02844 0.00000 -0.03048 3.12516 D15 -3.11883 -0.00015 -0.02273 0.00000 -0.02388 3.14048 D16 0.03910 0.00079 -0.04605 0.00000 -0.04857 -0.00947 D17 -1.46176 -0.00010 -0.16310 0.00000 -0.16328 -1.62504 D18 0.57852 -0.00027 -0.14602 0.00000 -0.14703 0.43149 D19 2.73810 0.00076 -0.16251 0.00000 -0.16599 2.57211 D20 1.65481 -0.00003 -0.14548 0.00000 -0.14520 1.50961 D21 -2.58809 -0.00019 -0.12840 0.00000 -0.12895 -2.71704 D22 -0.42852 0.00083 -0.14490 0.00000 -0.14790 -0.57642 D23 0.00150 0.00016 0.01075 0.00000 0.01108 0.01258 D24 3.13589 0.00044 0.01439 0.00000 0.01429 -3.13301 D25 3.12757 -0.00075 0.03297 0.00000 0.03441 -3.12120 D26 -0.02123 -0.00047 0.03662 0.00000 0.03762 0.01640 D27 -2.33993 -0.00124 0.36260 0.00000 0.35956 -1.98037 D28 1.80824 -0.00168 0.36553 0.00000 0.36984 2.17808 D29 -0.32851 -0.00024 0.38703 0.00000 0.38659 0.05808 D30 0.81757 -0.00029 0.33971 0.00000 0.33549 1.15307 D31 -1.31744 -0.00073 0.34264 0.00000 0.34578 -0.97167 D32 2.82899 0.00071 0.36414 0.00000 0.36252 -3.09167 D33 -0.00129 -0.00008 -0.00657 0.00000 -0.00641 -0.00769 D34 -3.13889 -0.00004 -0.00574 0.00000 -0.00588 3.13842 D35 -3.13568 -0.00036 -0.01021 0.00000 -0.00962 3.13789 D36 0.00991 -0.00031 -0.00939 0.00000 -0.00908 0.00082 D37 1.10720 -0.00571 -0.51797 0.00000 -0.51323 0.59396 D38 -3.04581 -0.00498 -0.52166 0.00000 -0.51760 2.71977 D39 -1.02564 -0.00392 -0.53397 0.00000 -0.53611 -1.56175 D40 0.91689 -0.00276 0.04024 0.00000 0.04536 0.96226 D41 -1.06730 0.00044 0.01740 0.00000 0.01860 -1.04870 D42 -1.18313 -0.00189 0.03348 0.00000 0.03550 -1.14764 D43 3.11586 0.00131 0.01063 0.00000 0.00874 3.12459 D44 3.09785 -0.00255 0.02806 0.00000 0.03066 3.12850 D45 1.11365 0.00065 0.00521 0.00000 0.00389 1.11755 D46 -1.32124 0.00470 0.30367 0.00000 0.29446 -1.02678 D47 0.58889 0.00557 0.33162 0.00000 0.33019 0.91908 Item Value Threshold Converged? Maximum Force 0.013914 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.711332 0.001800 NO RMS Displacement 0.158541 0.001200 NO Predicted change in Energy=-3.795383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860187 -1.040243 0.139622 2 6 0 -1.609418 -1.394221 0.643686 3 6 0 -0.528362 -0.494918 0.577394 4 6 0 -0.718490 0.769917 -0.005210 5 6 0 -1.981160 1.113561 -0.521021 6 6 0 -3.047346 0.218972 -0.446490 7 1 0 -3.690154 -1.742674 0.196742 8 1 0 -1.466730 -2.375629 1.092938 9 1 0 -2.130303 2.090319 -0.980733 10 1 0 -4.021384 0.495240 -0.845841 11 6 0 0.362048 1.807552 -0.106369 12 1 0 0.136858 2.696126 0.522663 13 1 0 0.494290 2.130619 -1.160815 14 6 0 0.792553 -0.906630 1.137142 15 1 0 0.883573 -0.570705 2.188774 16 1 0 0.909385 -2.006128 1.155160 17 8 0 1.648381 1.414799 0.364838 18 16 0 2.170275 -0.164834 0.189256 19 8 0 2.058378 -0.630323 -1.191977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394204 0.000000 3 C 2.434426 1.407772 0.000000 4 C 2.807940 2.428644 1.405483 0.000000 5 C 2.418266 2.789929 2.429885 1.406588 0.000000 6 C 1.401492 2.420436 2.811273 2.433483 1.393771 7 H 1.088814 2.156535 3.420339 3.896753 3.404985 8 H 2.152624 1.088738 2.164115 3.414711 3.878653 9 H 3.404166 3.879700 3.417224 2.165254 1.089786 10 H 2.162689 3.406807 3.899643 3.419243 2.156465 11 C 4.307348 3.834137 2.561587 1.501493 2.478746 12 H 4.805149 4.449164 3.260103 2.172683 2.842497 13 H 4.795625 4.484005 3.310684 2.158186 2.751653 14 C 3.788853 2.500141 1.492529 2.529630 3.811058 15 H 4.293627 3.046388 2.143794 3.029428 4.287941 16 H 4.021682 2.642046 2.164414 3.420945 4.571356 17 O 5.138594 4.310638 2.903517 2.480904 3.748208 18 S 5.106305 4.000497 2.746315 3.042456 4.401500 19 O 5.112091 4.172041 3.136915 3.328676 4.450751 6 7 8 9 10 6 C 0.000000 7 H 2.162176 0.000000 8 H 3.405898 2.479398 0.000000 9 H 2.151354 4.302489 4.968413 0.000000 10 H 1.088373 2.490974 4.304302 2.477632 0.000000 11 C 3.776670 5.395954 4.720357 2.656366 4.635025 12 H 4.149061 5.869854 5.349711 2.786974 4.899763 13 H 4.087522 5.861307 5.406595 2.631072 4.813001 14 C 4.303451 4.655962 2.695231 4.691501 5.391795 15 H 4.797951 5.124518 3.159515 5.119597 5.865469 16 H 4.813739 4.705713 2.405479 5.530156 5.879910 17 O 4.913055 6.204663 4.959979 4.067597 5.870057 18 S 5.270204 6.069124 4.351099 4.994953 6.312192 19 O 5.229290 6.017598 4.548991 4.999156 6.192755 11 12 13 14 15 11 C 0.000000 12 H 1.111735 0.000000 13 H 1.110728 1.811534 0.000000 14 C 3.016362 3.713135 3.820268 0.000000 15 H 3.346009 3.742418 4.320699 1.107727 0.000000 16 H 4.054034 4.807082 4.759067 1.105835 1.769029 17 O 1.425112 1.987815 2.042533 2.591897 2.802481 18 S 2.692097 3.525767 3.146541 1.829445 2.412137 19 O 3.162170 4.206839 3.173349 2.665231 3.579553 16 17 18 19 16 H 0.000000 17 O 3.587961 0.000000 18 S 2.431703 1.672854 0.000000 19 O 2.953316 2.602747 1.461850 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 2.910631 -0.871286 0.138547 2 6 0 1.681672 -1.436791 -0.198600 3 6 0 0.536540 -0.630868 -0.343450 4 6 0 0.640056 0.756449 -0.143399 5 6 0 1.881879 1.316163 0.207437 6 6 0 3.011680 0.511430 0.343641 7 1 0 3.790596 -1.503261 0.247117 8 1 0 1.606222 -2.512121 -0.351321 9 1 0 1.964306 2.390410 0.371242 10 1 0 3.968809 0.954308 0.612562 11 6 0 -0.514484 1.704632 -0.293280 12 1 0 -0.369026 2.394548 -1.152822 13 1 0 -0.652067 2.300422 0.633986 14 6 0 -0.758944 -1.272043 -0.715280 15 1 0 -0.894146 -1.251283 -1.814529 16 1 0 -0.791886 -2.337843 -0.422267 17 8 0 -1.775353 1.108780 -0.586735 18 16 0 -2.172023 -0.390135 0.041235 19 8 0 -2.000223 -0.441171 1.492057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762959 0.7571155 0.6363990 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 343.8960734920 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027593 0.004458 -0.000673 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 -0.034086 -0.005762 0.000991 Ang= -3.96 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) = -0.776529867604E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 0.000528403 0.000881756 -0.000442696 2 6 0.000024641 0.000318057 -0.000124988 3 6 0.001824340 -0.001033820 0.000607139 4 6 -0.001913422 -0.000581911 0.002067070 5 6 0.000026089 -0.000352884 0.000571690 6 6 0.000331441 -0.001153656 0.000251065 7 1 0.000068086 0.000079625 0.000028210 8 1 -0.000031629 0.000015413 -0.000134942 9 1 0.000104737 -0.000119417 -0.000073953 10 1 0.000076856 -0.000059213 0.000080604 11 6 -0.000708357 0.001532567 -0.002167758 12 1 -0.000286880 -0.000193998 0.000247115 13 1 0.000353575 0.000422068 -0.000737739 14 6 -0.002002675 -0.000648908 -0.001298661 15 1 0.000069170 0.000291236 0.000069940 16 1 -0.000369086 0.000263593 -0.000349628 17 8 0.002231870 0.003877540 0.000241198 18 16 -0.000534627 -0.004144972 0.001275963 19 8 0.000207468 0.000606925 -0.000109628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004144972 RMS 0.001117278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589736 RMS 0.000722021 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 0.01597 0.01620 0.01724 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02519 0.04399 0.05873 0.06565 0.07097 Eigenvalues --- 0.07570 0.09838 0.10704 0.12175 0.12358 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21734 0.22001 0.22686 0.23078 Eigenvalues --- 0.24281 0.24713 0.32494 0.32553 0.32892 Eigenvalues --- 0.33161 0.33229 0.34856 0.34900 0.34919 Eigenvalues --- 0.34998 0.35005 0.38370 0.39561 0.41447 Eigenvalues --- 0.43924 0.45745 0.46105 0.46434 0.50195 Eigenvalues --- 0.91975 RFO step: Lambda=-1.85309269D-04 EMin= 2.75849978D-04 Quartic linear search produced a step of -0.10233. Iteration 1 RMS(Cart)= 0.01832463 RMS(Int)= 0.00052954 Iteration 2 RMS(Cart)= 0.00028613 RMS(Int)= 0.00048211 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00146 -0.00203 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65951 R5 2.05742 -0.00007 -0.00003 -0.00004 -0.00008 2.05734 R6 2.65598 0.00040 0.00037 -0.00256 -0.00210 2.65388 R7 2.82047 -0.00284 -0.00130 -0.00425 -0.00598 2.81449 R8 2.65807 -0.00048 -0.00048 -0.00049 -0.00086 2.65721 R9 2.83741 0.00248 0.00001 0.00321 0.00355 2.84096 R10 2.63384 -0.00018 0.00026 -0.00083 -0.00063 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.10087 0.00004 -0.00012 0.00026 0.00015 2.10102 R14 2.09897 0.00087 -0.00012 0.00235 0.00222 2.10120 R15 2.69307 0.00235 0.00118 0.00110 0.00271 2.69578 R16 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R17 2.08973 -0.00031 -0.00022 -0.00041 -0.00062 2.08910 R18 3.45715 -0.00033 0.00055 -0.00264 -0.00240 3.45475 R19 3.16124 0.00359 -0.00041 0.00730 0.00702 3.16826 R20 2.76250 -0.00011 -0.00064 0.00106 0.00043 2.76292 A1 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10617 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08349 0.00015 0.00038 0.00001 0.00042 2.08391 A8 2.07801 -0.00100 0.00179 -0.00551 -0.00437 2.07365 A9 2.12166 0.00084 -0.00218 0.00547 0.00392 2.12558 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08550 A11 2.15615 0.00081 -0.00185 0.00428 0.00377 2.15992 A12 2.04033 -0.00012 0.00196 -0.00344 -0.00260 2.03772 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00088 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00034 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00018 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.94815 -0.00011 -0.00201 0.00199 -0.00070 1.94744 A20 1.92905 0.00049 0.00236 -0.00053 0.00138 1.93043 A21 2.02287 -0.00096 0.00139 -0.00825 -0.00442 2.01845 A22 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A23 1.78854 0.00003 0.00199 -0.00391 -0.00271 1.78582 A24 1.86146 0.00054 -0.00407 0.00966 0.00482 1.86627 A25 1.92315 0.00011 0.00135 -0.00281 -0.00140 1.92175 A26 1.95399 -0.00040 0.00060 -0.00325 -0.00284 1.95115 A27 1.93941 0.00005 -0.00250 0.00629 0.00405 1.94347 A28 1.85185 0.00023 0.00034 0.00163 0.00200 1.85385 A29 1.88288 -0.00024 0.00028 -0.00243 -0.00215 1.88074 A30 1.90925 0.00027 0.00005 0.00032 0.00022 1.90947 A31 2.10265 -0.00162 0.00541 -0.01728 -0.00918 2.09346 A32 1.66449 0.00128 0.00374 -0.00109 0.00400 1.66848 A33 1.87842 0.00016 -0.00002 0.00120 0.00125 1.87967 A34 1.95624 -0.00078 0.00023 -0.00447 -0.00440 1.95184 D1 0.00611 0.00001 0.00085 -0.00341 -0.00256 0.00355 D2 -3.13532 0.00015 0.00112 -0.00275 -0.00162 -3.13694 D3 -3.14043 -0.00003 0.00074 -0.00206 -0.00133 3.14143 D4 0.00132 0.00010 0.00101 -0.00140 -0.00038 0.00094 D5 -0.00168 -0.00003 -0.00028 0.00156 0.00126 -0.00042 D6 3.13539 -0.00005 -0.00039 0.00132 0.00093 3.13632 D7 -3.13833 0.00001 -0.00017 0.00021 0.00002 -3.13831 D8 -0.00126 -0.00001 -0.00028 -0.00003 -0.00031 -0.00156 D9 -0.00118 0.00003 -0.00050 0.00109 0.00062 -0.00056 D10 3.13363 0.00030 0.00110 -0.00408 -0.00293 3.13070 D11 3.14026 -0.00010 -0.00076 0.00044 -0.00032 3.13993 D12 -0.00812 0.00016 0.00084 -0.00473 -0.00387 -0.01200 D13 -0.00808 -0.00005 -0.00042 0.00304 0.00259 -0.00549 D14 3.12516 0.00048 -0.00249 0.02370 0.02110 -3.13693 D15 3.14048 -0.00032 -0.00204 0.00838 0.00628 -3.13642 D16 -0.00947 0.00021 -0.00411 0.02904 0.02479 0.01532 D17 -1.62504 -0.00013 -0.01545 0.02739 0.01196 -1.61309 D18 0.43149 -0.00003 -0.01374 0.02556 0.01177 0.44326 D19 2.57211 0.00007 -0.01505 0.02822 0.01296 2.58507 D20 1.50961 0.00014 -0.01382 0.02208 0.00830 1.51791 D21 -2.71704 0.00024 -0.01212 0.02025 0.00812 -2.70893 D22 -0.57642 0.00034 -0.01343 0.02291 0.00930 -0.56712 D23 0.01258 0.00003 0.00098 -0.00490 -0.00391 0.00867 D24 -3.13301 0.00021 0.00138 0.00113 0.00249 -3.13052 D25 -3.12120 -0.00047 0.00298 -0.02425 -0.02117 3.14081 D26 0.01640 -0.00029 0.00337 -0.01822 -0.01478 0.00162 D27 -1.98037 -0.00035 0.03470 -0.08134 -0.04687 -2.02724 D28 2.17808 -0.00066 0.03422 -0.08427 -0.04970 2.12838 D29 0.05808 -0.00106 0.03675 -0.09066 -0.05396 0.00412 D30 1.15307 0.00016 0.03265 -0.06117 -0.02882 1.12424 D31 -0.97167 -0.00014 0.03217 -0.06411 -0.03165 -1.00332 D32 -3.09167 -0.00054 0.03470 -0.07050 -0.03591 -3.12758 D33 -0.00769 0.00000 -0.00064 0.00261 0.00198 -0.00571 D34 3.13842 0.00003 -0.00053 0.00285 0.00231 3.14074 D35 3.13789 -0.00018 -0.00103 -0.00341 -0.00440 3.13349 D36 0.00082 -0.00015 -0.00092 -0.00317 -0.00407 -0.00325 D37 0.59396 -0.00019 -0.04960 0.09257 0.04336 0.63732 D38 2.71977 -0.00084 -0.04988 0.08764 0.03812 2.75789 D39 -1.56175 -0.00059 -0.05042 0.09133 0.04083 -1.52092 D40 0.96226 -0.00001 0.00329 -0.01753 -0.01382 0.94844 D41 -1.04870 0.00028 0.00153 -0.01258 -0.01097 -1.05967 D42 -1.14764 -0.00002 0.00297 -0.01633 -0.01317 -1.16081 D43 3.12459 0.00027 0.00120 -0.01138 -0.01032 3.11427 D44 3.12850 -0.00030 0.00239 -0.01712 -0.01449 3.11401 D45 1.11755 -0.00001 0.00063 -0.01217 -0.01164 1.10591 D46 -1.02678 0.00044 0.02974 -0.04115 -0.01212 -1.03891 D47 0.91908 0.00103 0.03159 -0.04150 -0.01001 0.90907 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.086621 0.001800 NO RMS Displacement 0.018307 0.001200 NO Predicted change in Energy=-9.185833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.859852 -1.040532 0.140242 2 6 0 -1.608221 -1.395278 0.639316 3 6 0 -0.528404 -0.494952 0.575740 4 6 0 -0.720288 0.772286 0.001675 5 6 0 -1.985292 1.118002 -0.505726 6 6 0 -3.050023 0.221862 -0.435403 7 1 0 -3.688565 -1.744533 0.194201 8 1 0 -1.463407 -2.379256 1.082124 9 1 0 -2.135658 2.096414 -0.961310 10 1 0 -4.025326 0.499550 -0.830369 11 6 0 0.364084 1.806204 -0.121920 12 1 0 0.133514 2.714207 0.476826 13 1 0 0.510188 2.094797 -1.185735 14 6 0 0.787697 -0.912008 1.134436 15 1 0 0.871755 -0.590935 2.191646 16 1 0 0.903280 -2.011453 1.135532 17 8 0 1.641992 1.424281 0.384163 18 16 0 2.172578 -0.156604 0.210483 19 8 0 2.082158 -0.611253 -1.176163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393377 0.000000 3 C 2.433715 1.407350 0.000000 4 C 2.807712 2.427621 1.404373 0.000000 5 C 2.416899 2.787450 2.427696 1.406132 0.000000 6 C 1.400419 2.418461 2.809768 2.433448 1.393436 7 H 1.088712 2.155908 3.419597 3.896423 3.403696 8 H 2.151600 1.088698 2.163621 3.413475 3.876137 9 H 3.402691 3.877126 3.414816 2.164238 1.089705 10 H 2.161543 3.404812 3.898031 3.419058 2.156297 11 C 4.308875 3.836529 2.564875 1.503371 2.478002 12 H 4.813688 4.466308 3.278204 2.173891 2.828890 13 H 4.790164 4.472034 3.299738 2.161724 2.764771 14 C 3.782798 2.493816 1.489362 2.528639 3.807957 15 H 4.281972 3.034300 2.140282 3.031327 4.284739 16 H 4.011789 2.633162 2.159366 3.416257 4.564106 17 O 5.138229 4.310324 2.903579 2.480274 3.747385 18 S 5.109952 4.001581 2.746488 3.045506 4.407431 19 O 5.132316 4.186831 3.146065 3.339938 4.470342 6 7 8 9 10 6 C 0.000000 7 H 2.161214 0.000000 8 H 3.403829 2.478429 0.000000 9 H 2.150950 4.301116 4.965799 0.000000 10 H 1.088267 2.489791 4.302160 2.477492 0.000000 11 C 3.776842 5.397373 4.723084 2.652829 4.634238 12 H 4.144738 5.879501 5.372142 2.756637 4.889726 13 H 4.092186 5.854418 5.390307 2.655347 4.820994 14 C 4.298623 4.649093 2.687568 4.689218 5.386850 15 H 4.789819 5.110489 3.143583 5.119326 5.856888 16 H 4.804596 4.694933 2.395692 5.523265 5.870355 17 O 4.912484 6.204216 4.959591 4.066042 5.869302 18 S 5.275980 6.072461 4.349750 5.001008 6.318855 19 O 5.251865 6.038499 4.560343 5.016731 6.217300 11 12 13 14 15 11 C 0.000000 12 H 1.111812 0.000000 13 H 1.111905 1.813741 0.000000 14 C 3.024328 3.742972 3.808029 0.000000 15 H 3.369954 3.795993 4.330194 1.108082 0.000000 16 H 4.055420 4.833042 4.733296 1.105504 1.770379 17 O 1.426547 1.986957 2.048207 2.598264 2.814489 18 S 2.689565 3.531327 3.127582 1.828174 2.409520 19 O 3.147587 4.193836 3.129519 2.665511 3.578774 16 17 18 19 16 H 0.000000 17 O 3.593678 0.000000 18 S 2.430494 1.676569 0.000000 19 O 2.948601 2.602260 1.462076 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 2.912844 -0.870922 0.141769 2 6 0 1.683107 -1.437022 -0.188044 3 6 0 0.538214 -0.631803 -0.334590 4 6 0 0.642340 0.755752 -0.144565 5 6 0 1.886267 1.316469 0.195218 6 6 0 3.015669 0.512323 0.334730 7 1 0 3.792411 -1.502826 0.252913 8 1 0 1.606477 -2.513310 -0.332941 9 1 0 1.969107 2.391401 0.353703 10 1 0 3.973931 0.956356 0.597206 11 6 0 -0.516290 1.705398 -0.270563 12 1 0 -0.368280 2.422327 -1.107361 13 1 0 -0.663868 2.270376 0.675669 14 6 0 -0.752106 -1.278744 -0.701664 15 1 0 -0.881054 -1.274133 -1.802208 16 1 0 -0.782177 -2.339482 -0.391713 17 8 0 -1.770249 1.109500 -0.598474 18 16 0 -2.173353 -0.391639 0.029992 19 8 0 -2.021396 -0.431149 1.483613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824903 0.7560096 0.6346292 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 343.8660081953 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000997 0.000914 0.000074 Ang= 0.16 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) = -0.777935028268E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110715 0.000215309 -0.000174341 2 6 -0.000184920 -0.000350459 0.000159820 3 6 0.000731081 -0.000686400 0.000563545 4 6 -0.000925837 0.000631018 0.000426721 5 6 -0.000107721 0.000101166 -0.000059202 6 6 -0.000171211 -0.000363000 -0.000013583 7 1 -0.000013544 -0.000035902 0.000005740 8 1 -0.000023921 -0.000088667 -0.000086601 9 1 -0.000023910 0.000041574 0.000024334 10 1 -0.000013306 0.000038666 0.000032081 11 6 -0.000382658 0.000758794 -0.001044849 12 1 -0.000243997 -0.000152274 0.000001522 13 1 0.000220950 -0.000017466 0.000055724 14 6 -0.000163470 -0.000512791 -0.000620144 15 1 0.000136206 0.000131292 0.000223048 16 1 0.000032186 -0.000105610 -0.000173116 17 8 0.001152055 0.002960705 -0.000399078 18 16 0.000029251 -0.003191027 0.001155092 19 8 0.000063481 0.000625072 -0.000076713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003191027 RMS 0.000702918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631748 RMS 0.000419984 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=-9.19D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.6096D-01 4.2250D-01 Trust test= 1.53D+00 RLast= 1.41D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01152 0.01615 0.01729 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02131 Eigenvalues --- 0.02519 0.04465 0.05923 0.06303 0.06740 Eigenvalues --- 0.07102 0.09930 0.10726 0.12133 0.12337 Eigenvalues --- 0.14931 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19907 0.21147 0.22000 0.22703 0.22972 Eigenvalues --- 0.24434 0.24700 0.31905 0.32504 0.32656 Eigenvalues --- 0.33169 0.33296 0.33792 0.34867 0.34936 Eigenvalues --- 0.34998 0.35037 0.37187 0.39717 0.41571 Eigenvalues --- 0.42614 0.44733 0.45814 0.46179 0.54906 Eigenvalues --- 0.91974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.59272017D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98349 -0.98349 Iteration 1 RMS(Cart)= 0.03706173 RMS(Int)= 0.00088621 Iteration 2 RMS(Cart)= 0.00106452 RMS(Int)= 0.00028817 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00199 0.00139 -0.00048 2.64592 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R4 2.65951 0.00048 -0.00078 0.00317 0.00233 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65388 0.00133 -0.00206 0.00250 0.00018 2.65406 R7 2.81449 -0.00014 -0.00588 0.00385 -0.00189 2.81260 R8 2.65721 0.00029 -0.00085 0.00159 0.00068 2.65788 R9 2.84096 0.00128 0.00349 0.00080 0.00401 2.84497 R10 2.63321 0.00029 -0.00062 0.00109 0.00052 2.63373 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10126 R14 2.10120 -0.00003 0.00219 -0.00120 0.00099 2.10218 R15 2.69578 0.00132 0.00267 0.00118 0.00369 2.69948 R16 2.09397 0.00026 0.00066 0.00194 0.00260 2.09657 R17 2.08910 0.00011 -0.00061 0.00145 0.00083 2.08993 R18 3.45475 -0.00019 -0.00236 -0.00296 -0.00507 3.44968 R19 3.16826 0.00263 0.00690 0.00759 0.01459 3.18284 R20 2.76292 -0.00013 0.00042 -0.00001 0.00041 2.76333 A1 2.09291 0.00015 -0.00046 0.00015 -0.00029 2.09262 A2 2.09598 -0.00009 0.00033 -0.00032 -0.00001 2.09597 A3 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A4 2.10617 0.00002 0.00053 0.00056 0.00094 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00080 -0.00113 2.08782 A6 2.08807 0.00005 -0.00013 0.00024 0.00018 2.08824 A7 2.08391 -0.00015 0.00042 -0.00149 -0.00101 2.08291 A8 2.07365 -0.00019 -0.00429 -0.00133 -0.00506 2.06859 A9 2.12558 0.00034 0.00385 0.00281 0.00601 2.13159 A10 2.08550 -0.00026 -0.00116 0.00058 -0.00040 2.08510 A11 2.15992 0.00020 0.00371 0.00137 0.00384 2.16376 A12 2.03772 0.00005 -0.00256 -0.00199 -0.00384 2.03389 A13 2.10724 0.00010 0.00092 0.00042 0.00116 2.10840 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00048 -0.00045 2.08598 A16 2.09060 0.00014 -0.00021 -0.00019 -0.00038 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09590 A18 2.09714 -0.00009 0.00036 -0.00043 -0.00008 2.09706 A19 1.94744 -0.00012 -0.00069 -0.00041 -0.00066 1.94678 A20 1.93043 0.00011 0.00136 -0.00229 -0.00072 1.92971 A21 2.01845 -0.00016 -0.00435 0.00007 -0.00573 2.01271 A22 1.90765 0.00006 0.00181 0.00153 0.00325 1.91090 A23 1.78582 -0.00002 -0.00267 0.00146 -0.00084 1.78498 A24 1.86627 0.00013 0.00474 0.00004 0.00530 1.87157 A25 1.92175 0.00011 -0.00137 -0.00037 -0.00161 1.92014 A26 1.95115 -0.00003 -0.00279 0.00029 -0.00241 1.94874 A27 1.94347 0.00000 0.00399 0.00671 0.01032 1.95379 A28 1.85385 0.00007 0.00197 -0.00006 0.00185 1.85570 A29 1.88074 -0.00022 -0.00211 -0.00339 -0.00552 1.87522 A30 1.90947 0.00007 0.00022 -0.00368 -0.00322 1.90625 A31 2.09346 -0.00079 -0.00903 -0.00517 -0.01516 2.07831 A32 1.66848 0.00082 0.00393 0.00585 0.00913 1.67761 A33 1.87967 0.00018 0.00123 0.00094 0.00218 1.88185 A34 1.95184 -0.00078 -0.00433 -0.01027 -0.01442 1.93742 D1 0.00355 0.00003 -0.00252 -0.00156 -0.00406 -0.00052 D2 -3.13694 0.00010 -0.00159 0.00093 -0.00064 -3.13758 D3 3.14143 -0.00001 -0.00131 -0.00033 -0.00162 3.13980 D4 0.00094 0.00007 -0.00038 0.00217 0.00180 0.00274 D5 -0.00042 0.00001 0.00124 0.00371 0.00495 0.00453 D6 3.13632 -0.00001 0.00091 0.00346 0.00437 3.14069 D7 -3.13831 0.00004 0.00002 0.00248 0.00251 -3.13579 D8 -0.00156 0.00003 -0.00030 0.00223 0.00193 0.00037 D9 -0.00056 -0.00003 0.00061 -0.00309 -0.00250 -0.00306 D10 3.13070 0.00016 -0.00288 -0.00431 -0.00713 3.12357 D11 3.13993 -0.00010 -0.00032 -0.00558 -0.00593 3.13400 D12 -0.01200 0.00009 -0.00381 -0.00680 -0.01056 -0.02255 D13 -0.00549 -0.00001 0.00255 0.00554 0.00810 0.00261 D14 -3.13693 0.00025 0.02075 0.01005 0.03098 -3.10594 D15 -3.13642 -0.00020 0.00618 0.00682 0.01297 -3.12346 D16 0.01532 0.00006 0.02438 0.01134 0.03585 0.05117 D17 -1.61309 -0.00008 0.01176 0.01988 0.03165 -1.58144 D18 0.44326 0.00006 0.01157 0.01975 0.03141 0.47467 D19 2.58507 0.00012 0.01274 0.02005 0.03299 2.61806 D20 1.51791 0.00012 0.00817 0.01860 0.02684 1.54475 D21 -2.70893 0.00026 0.00798 0.01847 0.02661 -2.68232 D22 -0.56712 0.00032 0.00915 0.01878 0.02819 -0.53893 D23 0.00867 0.00005 -0.00385 -0.00343 -0.00728 0.00139 D24 -3.13052 0.00004 0.00244 -0.00471 -0.00227 -3.13279 D25 3.14081 -0.00019 -0.02083 -0.00762 -0.02845 3.11236 D26 0.00162 -0.00020 -0.01453 -0.00890 -0.02343 -0.02182 D27 -2.02724 -0.00035 -0.04610 -0.04080 -0.08687 -2.11411 D28 2.12838 -0.00043 -0.04888 -0.04087 -0.09006 2.03832 D29 0.00412 -0.00057 -0.05307 -0.03915 -0.09231 -0.08819 D30 1.12424 -0.00009 -0.02835 -0.03641 -0.06462 1.05963 D31 -1.00332 -0.00017 -0.03113 -0.03648 -0.06781 -1.07113 D32 -3.12758 -0.00032 -0.03532 -0.03476 -0.07006 3.08555 D33 -0.00571 -0.00005 0.00195 -0.00121 0.00073 -0.00498 D34 3.14074 -0.00003 0.00228 -0.00097 0.00131 -3.14114 D35 3.13349 -0.00005 -0.00433 0.00006 -0.00428 3.12921 D36 -0.00325 -0.00003 -0.00400 0.00030 -0.00370 -0.00695 D37 0.63732 -0.00027 0.04265 0.03000 0.07223 0.70956 D38 2.75789 -0.00052 0.03749 0.03055 0.06771 2.82560 D39 -1.52092 -0.00041 0.04015 0.03291 0.07299 -1.44793 D40 0.94844 -0.00023 -0.01359 -0.02138 -0.03502 0.91342 D41 -1.05967 0.00023 -0.01079 -0.01285 -0.02363 -1.08330 D42 -1.16081 -0.00023 -0.01295 -0.02281 -0.03569 -1.19650 D43 3.11427 0.00024 -0.01015 -0.01428 -0.02430 3.08997 D44 3.11401 -0.00023 -0.01425 -0.01900 -0.03327 3.08075 D45 1.10591 0.00023 -0.01145 -0.01047 -0.02188 1.08403 D46 -1.03891 0.00033 -0.01192 -0.00224 -0.01378 -1.05269 D47 0.90907 0.00071 -0.00985 -0.00117 -0.01099 0.89808 Item Value Threshold Converged? Maximum Force 0.002632 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.172293 0.001800 NO RMS Displacement 0.036973 0.001200 NO Predicted change in Energy=-1.000805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864576 -1.039005 0.143810 2 6 0 -1.609828 -1.398193 0.632137 3 6 0 -0.528783 -0.497241 0.571012 4 6 0 -0.723574 0.774209 0.007093 5 6 0 -1.993907 1.126379 -0.483264 6 6 0 -3.059125 0.230284 -0.414323 7 1 0 -3.692560 -1.744238 0.194797 8 1 0 -1.462601 -2.387829 1.061851 9 1 0 -2.146862 2.109057 -0.929036 10 1 0 -4.037575 0.513697 -0.797382 11 6 0 0.366608 1.800343 -0.151198 12 1 0 0.121382 2.742715 0.385652 13 1 0 0.542123 2.021164 -1.227268 14 6 0 0.783917 -0.923441 1.128147 15 1 0 0.853918 -0.636154 2.197473 16 1 0 0.904852 -2.022190 1.092909 17 8 0 1.627293 1.445264 0.419072 18 16 0 2.182320 -0.136720 0.257535 19 8 0 2.139185 -0.567302 -1.139261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393510 0.000000 3 C 2.435557 1.408584 0.000000 4 C 2.808972 2.428055 1.404469 0.000000 5 C 2.416645 2.786592 2.427803 1.406492 0.000000 6 C 1.400162 2.418155 2.811193 2.434798 1.393710 7 H 1.088812 2.156104 3.421406 3.897779 3.403766 8 H 2.151199 1.088903 2.165008 3.414258 3.875477 9 H 3.402412 3.876399 3.414837 2.164233 1.089846 10 H 2.161632 3.404820 3.899502 3.420182 2.156531 11 C 4.311551 3.840643 2.569475 1.505491 2.477201 12 H 4.824504 4.494993 3.309742 2.175380 2.800358 13 H 4.780176 4.447503 3.274602 2.163454 2.790274 14 C 3.780710 2.490267 1.488363 2.532055 3.809818 15 H 4.266968 3.016791 2.139284 3.045549 4.289870 16 H 4.009492 2.631597 2.157117 3.413299 4.560769 17 O 5.140452 4.313884 2.906041 2.479238 3.745529 18 S 5.128178 4.013979 2.752876 3.055607 4.425503 19 O 5.187137 4.228868 3.169857 3.362910 4.514569 6 7 8 9 10 6 C 0.000000 7 H 2.161250 0.000000 8 H 3.403305 2.477641 0.000000 9 H 2.151033 4.301170 4.965262 0.000000 10 H 1.088312 2.490326 4.301870 2.477358 0.000000 11 C 3.777561 5.400056 4.728453 2.649126 4.633555 12 H 4.131331 5.891971 5.411906 2.697194 4.864670 13 H 4.103306 5.842350 5.357070 2.706900 4.840547 14 C 4.298751 4.645825 2.682474 4.692282 5.387004 15 H 4.783733 5.090091 3.118375 5.129905 5.849617 16 H 4.801926 4.692554 2.395724 5.519821 5.867837 17 O 4.912559 6.206775 4.965200 4.062298 5.868416 18 S 5.297059 6.091163 4.358884 5.019291 6.342160 19 O 5.308870 6.097059 4.596964 5.057400 6.279952 11 12 13 14 15 11 C 0.000000 12 H 1.111940 0.000000 13 H 1.112427 1.816362 0.000000 14 C 3.038070 3.798810 3.778511 0.000000 15 H 3.419100 3.903340 4.345964 1.109457 0.000000 16 H 4.055769 4.880406 4.675843 1.105946 1.773063 17 O 1.428502 1.988031 2.054189 2.612438 2.844841 18 S 2.686278 3.543308 3.090526 1.825493 2.403632 19 O 3.118339 4.165706 3.042780 2.665469 3.576373 16 17 18 19 16 H 0.000000 17 O 3.605442 0.000000 18 S 2.425854 1.684287 0.000000 19 O 2.936470 2.596316 1.462293 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 2.923130 -0.870331 0.146237 2 6 0 1.690254 -1.440527 -0.164833 3 6 0 0.542646 -0.637323 -0.313043 4 6 0 0.648355 0.752486 -0.140444 5 6 0 1.897366 1.317640 0.173866 6 6 0 3.028640 0.515745 0.313912 7 1 0 3.803209 -1.501218 0.260046 8 1 0 1.612557 -2.519355 -0.290541 9 1 0 1.981687 2.394794 0.316673 10 1 0 3.989821 0.964201 0.557715 11 6 0 -0.516128 1.702418 -0.230505 12 1 0 -0.358736 2.467400 -1.021985 13 1 0 -0.684411 2.207981 0.746010 14 6 0 -0.744203 -1.295240 -0.668560 15 1 0 -0.860845 -1.330292 -1.771311 16 1 0 -0.776571 -2.344011 -0.319063 17 8 0 -1.757090 1.112379 -0.620996 18 16 0 -2.180805 -0.392666 0.005205 19 8 0 -2.072183 -0.403134 1.463420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0967750 0.7513379 0.6292240 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 343.6160994829 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003076 0.002017 0.000569 Ang= 0.43 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) = -0.779171553736E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.000113974 0.000117412 0.000220756 2 6 0.000064559 0.000126336 -0.000056559 3 6 -0.000690090 -0.000514549 0.000375606 4 6 -0.000298941 0.000714119 -0.000909593 5 6 -0.000125769 -0.000186084 -0.000225012 6 6 0.000088576 0.000081778 0.000039590 7 1 0.000047112 -0.000016472 -0.000038515 8 1 0.000005955 0.000102010 -0.000006097 9 1 -0.000062667 0.000016070 0.000138172 10 1 0.000018952 0.000023205 0.000034601 11 6 0.000286631 -0.000420631 0.000537755 12 1 0.000116189 -0.000260923 -0.000236005 13 1 0.000018352 -0.000136211 0.000502987 14 6 0.000673719 0.000057254 -0.000014056 15 1 -0.000161674 -0.000194699 -0.000039324 16 1 0.000048834 -0.000166112 -0.000019997 17 8 -0.000252029 0.001026857 -0.000771351 18 16 0.000116444 -0.000655796 0.000730893 19 8 -0.000008127 0.000286435 -0.000263854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026857 RMS 0.000348376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613080 RMS 0.000182057 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= 2.63D-01 DXNew= 4.3888D-01 7.8910D-01 Trust test= 1.24D+00 RLast= 2.63D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00701 0.01256 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04429 0.05746 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12164 0.12316 Eigenvalues --- 0.14771 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19684 0.21366 0.22000 0.22727 0.23099 Eigenvalues --- 0.24516 0.24668 0.31832 0.32507 0.32752 Eigenvalues --- 0.33173 0.33437 0.34853 0.34901 0.34949 Eigenvalues --- 0.35008 0.35058 0.38019 0.41516 0.41546 Eigenvalues --- 0.42990 0.44537 0.45835 0.46293 0.55676 Eigenvalues --- 0.92017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.58500990D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25188 -0.15085 -0.10102 Iteration 1 RMS(Cart)= 0.04243930 RMS(Int)= 0.00134059 Iteration 2 RMS(Cart)= 0.00156741 RMS(Int)= 0.00040836 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00040836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00013 -0.00009 -0.00082 -0.00081 2.63254 R2 2.64592 0.00001 -0.00033 0.00022 0.00007 2.64599 R3 2.05756 -0.00003 0.00003 -0.00021 -0.00018 2.05737 R4 2.66184 -0.00035 0.00051 -0.00088 -0.00044 2.66140 R5 2.05773 -0.00009 0.00009 -0.00026 -0.00017 2.05756 R6 2.65406 0.00057 -0.00017 -0.00102 -0.00145 2.65261 R7 2.81260 0.00061 -0.00108 0.00234 0.00154 2.81414 R8 2.65788 0.00001 0.00008 -0.00009 -0.00011 2.65777 R9 2.84497 -0.00006 0.00137 -0.00073 0.00027 2.84524 R10 2.63373 -0.00018 0.00007 -0.00089 -0.00075 2.63298 R11 2.05951 -0.00003 0.00005 -0.00009 -0.00003 2.05948 R12 2.05661 -0.00002 0.00000 -0.00015 -0.00015 2.05646 R13 2.10126 -0.00036 0.00008 -0.00041 -0.00034 2.10092 R14 2.10218 -0.00051 0.00047 -0.00042 0.00005 2.10223 R15 2.69948 -0.00048 0.00120 -0.00357 -0.00265 2.69683 R16 2.09657 -0.00010 0.00072 0.00050 0.00122 2.09779 R17 2.08993 0.00017 0.00015 0.00098 0.00113 2.09106 R18 3.44968 0.00003 -0.00152 -0.00154 -0.00273 3.44695 R19 3.18284 0.00043 0.00438 0.00346 0.00789 3.19073 R20 2.76333 0.00017 0.00015 0.00105 0.00120 2.76453 A1 2.09262 0.00012 -0.00012 0.00020 0.00015 2.09277 A2 2.09597 -0.00008 0.00003 -0.00019 -0.00019 2.09577 A3 2.09459 -0.00004 0.00009 -0.00001 0.00005 2.09464 A4 2.10711 0.00000 0.00029 0.00029 0.00039 2.10751 A5 2.08782 0.00003 -0.00032 0.00008 -0.00016 2.08766 A6 2.08824 -0.00003 0.00003 -0.00036 -0.00024 2.08801 A7 2.08291 -0.00006 -0.00021 -0.00067 -0.00084 2.08206 A8 2.06859 0.00010 -0.00171 -0.00234 -0.00330 2.06529 A9 2.13159 -0.00005 0.00191 0.00296 0.00406 2.13565 A10 2.08510 -0.00002 -0.00022 0.00100 0.00108 2.08618 A11 2.16376 -0.00032 0.00135 -0.00130 -0.00148 2.16228 A12 2.03389 0.00034 -0.00123 0.00025 0.00010 2.03398 A13 2.10840 -0.00008 0.00039 -0.00056 -0.00045 2.10795 A14 2.08878 0.00007 -0.00027 0.00034 0.00020 2.08897 A15 2.08598 0.00001 -0.00012 0.00025 0.00026 2.08624 A16 2.09022 0.00004 -0.00012 -0.00025 -0.00035 2.08987 A17 2.09590 0.00000 0.00010 0.00015 0.00024 2.09614 A18 2.09706 -0.00004 0.00002 0.00011 0.00011 2.09717 A19 1.94678 -0.00002 -0.00024 0.00474 0.00511 1.95190 A20 1.92971 -0.00013 -0.00004 -0.00330 -0.00299 1.92672 A21 2.01271 0.00057 -0.00189 -0.00685 -0.01086 2.00185 A22 1.91090 0.00001 0.00101 -0.00018 0.00070 1.91160 A23 1.78498 -0.00025 -0.00049 -0.00139 -0.00125 1.78374 A24 1.87157 -0.00020 0.00182 0.00746 0.00997 1.88154 A25 1.92014 -0.00010 -0.00055 -0.00402 -0.00444 1.91571 A26 1.94874 0.00001 -0.00089 -0.00238 -0.00313 1.94561 A27 1.95379 0.00003 0.00301 0.00790 0.01039 1.96418 A28 1.85570 -0.00005 0.00067 -0.00077 -0.00017 1.85553 A29 1.87522 0.00005 -0.00161 0.00015 -0.00142 1.87379 A30 1.90625 0.00006 -0.00079 -0.00124 -0.00175 1.90449 A31 2.07831 -0.00014 -0.00475 -0.01647 -0.02283 2.05547 A32 1.67761 0.00014 0.00270 -0.00339 -0.00166 1.67595 A33 1.88185 0.00013 0.00067 0.00070 0.00124 1.88309 A34 1.93742 -0.00038 -0.00408 -0.00667 -0.01051 1.92690 D1 -0.00052 0.00007 -0.00128 0.00001 -0.00125 -0.00177 D2 -3.13758 0.00001 -0.00032 -0.00124 -0.00155 -3.13913 D3 3.13980 0.00003 -0.00054 -0.00043 -0.00096 3.13884 D4 0.00274 -0.00004 0.00042 -0.00168 -0.00126 0.00148 D5 0.00453 0.00000 0.00137 0.00052 0.00190 0.00643 D6 3.14069 0.00001 0.00119 0.00170 0.00288 -3.13961 D7 -3.13579 0.00004 0.00064 0.00096 0.00161 -3.13418 D8 0.00037 0.00005 0.00046 0.00214 0.00259 0.00296 D9 -0.00306 -0.00007 -0.00057 -0.00136 -0.00197 -0.00503 D10 3.12357 -0.00003 -0.00209 -0.00490 -0.00698 3.11659 D11 3.13400 -0.00001 -0.00153 -0.00011 -0.00166 3.13234 D12 -0.02255 0.00003 -0.00305 -0.00365 -0.00668 -0.02923 D13 0.00261 0.00001 0.00230 0.00216 0.00449 0.00710 D14 -3.10594 -0.00006 0.00994 0.00444 0.01447 -3.09147 D15 -3.12346 -0.00004 0.00390 0.00589 0.00978 -3.11367 D16 0.05117 -0.00010 0.01153 0.00816 0.01977 0.07094 D17 -1.58144 0.00018 0.00918 0.04105 0.05021 -1.53123 D18 0.47467 0.00006 0.00910 0.03604 0.04525 0.51992 D19 2.61806 0.00016 0.00962 0.03845 0.04828 2.66634 D20 1.54475 0.00022 0.00760 0.03737 0.04498 1.58974 D21 -2.68232 0.00010 0.00752 0.03235 0.04002 -2.64230 D22 -0.53893 0.00020 0.00804 0.03477 0.04305 -0.49588 D23 0.00139 0.00006 -0.00223 -0.00166 -0.00389 -0.00250 D24 -3.13279 -0.00008 -0.00032 -0.00421 -0.00451 -3.13730 D25 3.11236 0.00011 -0.00931 -0.00380 -0.01319 3.09918 D26 -0.02182 -0.00003 -0.00740 -0.00634 -0.01381 -0.03562 D27 -2.11411 -0.00011 -0.02661 -0.06671 -0.09317 -2.20728 D28 2.03832 -0.00002 -0.02770 -0.06744 -0.09548 1.94284 D29 -0.08819 -0.00007 -0.02870 -0.06970 -0.09840 -0.18659 D30 1.05963 -0.00017 -0.01919 -0.06451 -0.08347 0.97615 D31 -1.07113 -0.00008 -0.02028 -0.06524 -0.08579 -1.15692 D32 3.08555 -0.00013 -0.02127 -0.06750 -0.08871 2.99684 D33 -0.00498 -0.00006 0.00038 0.00032 0.00068 -0.00431 D34 -3.14114 -0.00007 0.00056 -0.00087 -0.00031 -3.14145 D35 3.12921 0.00008 -0.00152 0.00285 0.00129 3.13050 D36 -0.00695 0.00007 -0.00134 0.00167 0.00031 -0.00664 D37 0.70956 -0.00008 0.02257 0.08019 0.10227 0.81183 D38 2.82560 0.00003 0.02090 0.08137 0.10188 2.92747 D39 -1.44793 -0.00014 0.02251 0.08343 0.10597 -1.34196 D40 0.91342 -0.00020 -0.01022 -0.02120 -0.03154 0.88188 D41 -1.08330 0.00012 -0.00706 -0.01279 -0.01982 -1.10312 D42 -1.19650 -0.00013 -0.01032 -0.02111 -0.03143 -1.22793 D43 3.08997 0.00019 -0.00716 -0.01271 -0.01971 3.07025 D44 3.08075 -0.00013 -0.00984 -0.01965 -0.02959 3.05116 D45 1.08403 0.00019 -0.00669 -0.01125 -0.01787 1.06616 D46 -1.05269 0.00021 -0.00470 -0.03562 -0.03962 -1.09231 D47 0.89808 0.00032 -0.00378 -0.03819 -0.04178 0.85630 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.192007 0.001800 NO RMS Displacement 0.042468 0.001200 NO Predicted change in Energy=-2.940201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871040 -1.033837 0.154745 2 6 0 -1.613128 -1.398844 0.629197 3 6 0 -0.529860 -0.501367 0.561959 4 6 0 -0.726155 0.771498 0.003689 5 6 0 -2.000446 1.131569 -0.470210 6 6 0 -3.067688 0.239062 -0.394454 7 1 0 -3.700200 -1.737230 0.209803 8 1 0 -1.465002 -2.390699 1.053217 9 1 0 -2.154832 2.117672 -0.907808 10 1 0 -4.049459 0.528141 -0.764331 11 6 0 0.370392 1.787399 -0.176491 12 1 0 0.108353 2.764770 0.284047 13 1 0 0.590458 1.932689 -1.257238 14 6 0 0.783097 -0.935694 1.114367 15 1 0 0.833719 -0.693273 2.196494 16 1 0 0.913457 -2.031656 1.034922 17 8 0 1.596240 1.464201 0.478835 18 16 0 2.191311 -0.106260 0.304349 19 8 0 2.192988 -0.497341 -1.105335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.435256 1.408351 0.000000 4 C 2.807594 2.426595 1.403702 0.000000 5 C 2.416090 2.785983 2.427853 1.406431 0.000000 6 C 1.400200 2.417921 2.811321 2.434088 1.393311 7 H 1.088714 2.155520 3.420880 3.896298 3.403173 8 H 2.150644 1.088812 2.164579 3.412755 3.874778 9 H 3.402055 3.875785 3.414690 2.164285 1.089828 10 H 2.161746 3.404541 3.899552 3.419565 2.156174 11 C 4.309985 3.838700 2.567919 1.505634 2.477348 12 H 4.829381 4.518662 3.339491 2.179022 2.771873 13 H 4.772415 4.417413 3.238706 2.161428 2.823825 14 C 3.779316 2.488331 1.489179 2.534946 3.812161 15 H 4.243815 2.990202 2.137261 3.063846 4.298121 16 H 4.011580 2.636038 2.156072 3.407263 4.556561 17 O 5.128530 4.303449 2.896665 2.469639 3.734632 18 S 5.148804 4.031135 2.761747 3.061447 4.438804 19 O 5.245952 4.278764 3.192771 3.370649 4.543305 6 7 8 9 10 6 C 0.000000 7 H 2.161232 0.000000 8 H 3.402939 2.476788 0.000000 9 H 2.150817 4.300870 4.964564 0.000000 10 H 1.088232 2.490547 4.301456 2.477257 0.000000 11 C 3.776936 5.398327 4.726241 2.649652 4.633180 12 H 4.114219 5.897337 5.444808 2.638420 4.836218 13 H 4.122476 5.833546 5.315525 2.773615 4.872837 14 C 4.299435 4.643344 2.678569 4.695068 5.387571 15 H 4.775273 5.058973 3.077736 5.144855 5.839843 16 H 4.800915 4.696098 2.405476 5.514120 5.866891 17 O 4.900594 6.194660 4.955943 4.052202 5.856243 18 S 5.316450 6.113829 4.375853 5.030323 6.363313 19 O 5.359324 6.164136 4.650273 5.077484 6.335301 11 12 13 14 15 11 C 0.000000 12 H 1.111761 0.000000 13 H 1.112454 1.816684 0.000000 14 C 3.041689 3.852031 3.726827 0.000000 15 H 3.464024 4.017670 4.345471 1.110104 0.000000 16 H 4.043219 4.921149 4.590681 1.106543 1.773944 17 O 1.427100 1.985757 2.060346 2.612393 2.861204 18 S 2.670748 3.547103 3.026317 1.824049 2.401636 19 O 3.066699 4.113083 2.914827 2.665900 3.576042 16 17 18 19 16 H 0.000000 17 O 3.605058 0.000000 18 S 2.423592 1.688461 0.000000 19 O 2.927802 2.591013 1.462927 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 2.935741 -0.863421 0.144275 2 6 0 1.701061 -1.442031 -0.141125 3 6 0 0.548227 -0.645657 -0.283304 4 6 0 0.651196 0.745658 -0.128315 5 6 0 1.902592 1.320595 0.157176 6 6 0 3.038823 0.525296 0.290566 7 1 0 3.819439 -1.489712 0.254434 8 1 0 1.625926 -2.522613 -0.251621 9 1 0 1.984802 2.400124 0.282007 10 1 0 4.002097 0.980769 0.511695 11 6 0 -0.521885 1.687041 -0.196206 12 1 0 -0.355144 2.503075 -0.932616 13 1 0 -0.725121 2.126014 0.805568 14 6 0 -0.737484 -1.317197 -0.620399 15 1 0 -0.836551 -1.406668 -1.722447 16 1 0 -0.773023 -2.348298 -0.220391 17 8 0 -1.732865 1.097659 -0.668191 18 16 0 -2.188891 -0.391854 -0.016813 19 8 0 -2.120859 -0.352000 1.443987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1204591 0.7470229 0.6254781 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 343.6137866874 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006283 0.002133 0.000106 Ang= 0.76 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) = -0.779321780739E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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 -0.000230442 0.000113249 0.000072323 2 6 0.000027467 -0.000243317 0.000168148 3 6 -0.000124911 -0.000660527 0.000572893 4 6 -0.000604054 0.001255951 -0.001433782 5 6 -0.000064775 -0.000051655 -0.000234648 6 6 -0.000202849 -0.000044885 0.000090166 7 1 -0.000029081 -0.000031339 -0.000030483 8 1 -0.000013232 0.000021325 0.000044837 9 1 -0.000025888 0.000002257 0.000088042 10 1 -0.000028860 -0.000005127 0.000000025 11 6 -0.000279441 0.000144000 0.000853386 12 1 0.000005000 -0.000301799 -0.000278792 13 1 0.000058994 0.000074270 0.000412019 14 6 0.000597615 -0.000303061 0.000100328 15 1 -0.000102255 -0.000240354 -0.000161327 16 1 0.000033475 -0.000079488 -0.000030600 17 8 0.000740416 0.000609611 -0.001084426 18 16 0.000216589 -0.000500438 0.001211155 19 8 0.000026232 0.000241328 -0.000359263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433782 RMS 0.000436289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359719 RMS 0.000247026 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= -1.50D-05 DEPred=-2.94D-05 R= 5.11D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 7.3810D-01 9.6651D-01 Trust test= 5.11D-01 RLast= 3.22D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00457 0.01217 0.01617 0.01760 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02136 Eigenvalues --- 0.02607 0.04241 0.05133 0.05983 0.06784 Eigenvalues --- 0.07137 0.10146 0.10890 0.12075 0.12262 Eigenvalues --- 0.14559 0.15991 0.16001 0.16003 0.16012 Eigenvalues --- 0.19377 0.21340 0.22000 0.22747 0.23113 Eigenvalues --- 0.24488 0.24723 0.31205 0.32523 0.32768 Eigenvalues --- 0.33192 0.33604 0.34694 0.34887 0.34926 Eigenvalues --- 0.35002 0.35043 0.38076 0.41268 0.41592 Eigenvalues --- 0.42937 0.44511 0.45833 0.46323 0.56636 Eigenvalues --- 0.92083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.89991471D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37868 1.22577 -0.80962 0.20517 Iteration 1 RMS(Cart)= 0.00673103 RMS(Int)= 0.00014872 Iteration 2 RMS(Cart)= 0.00005595 RMS(Int)= 0.00013986 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00031 0.00097 -0.00125 -0.00024 2.63231 R2 2.64599 0.00013 0.00008 -0.00099 -0.00084 2.64515 R3 2.05737 0.00004 0.00027 -0.00026 0.00001 2.05738 R4 2.66140 0.00023 0.00185 -0.00225 -0.00043 2.66097 R5 2.05756 0.00000 0.00036 -0.00047 -0.00012 2.05744 R6 2.65261 0.00136 0.00144 -0.00024 0.00107 2.65368 R7 2.81414 0.00080 -0.00087 -0.00054 -0.00136 2.81278 R8 2.65777 0.00022 0.00066 -0.00078 -0.00016 2.65761 R9 2.84524 0.00035 0.00153 -0.00036 0.00105 2.84628 R10 2.63298 0.00027 0.00091 -0.00092 0.00002 2.63299 R11 2.05948 -0.00003 0.00021 -0.00020 0.00001 2.05949 R12 2.05646 0.00002 0.00018 -0.00022 -0.00004 2.05642 R13 2.10092 -0.00038 0.00032 -0.00077 -0.00045 2.10048 R14 2.10223 -0.00038 0.00011 -0.00084 -0.00073 2.10151 R15 2.69683 0.00044 0.00332 -0.00173 0.00154 2.69836 R16 2.09779 -0.00021 0.00067 -0.00014 0.00053 2.09833 R17 2.09106 0.00008 -0.00007 0.00078 0.00071 2.09177 R18 3.44695 0.00020 -0.00087 -0.00157 -0.00234 3.44462 R19 3.19073 0.00041 0.00247 0.00123 0.00375 3.19448 R20 2.76453 0.00028 -0.00058 0.00019 -0.00040 2.76413 A1 2.09277 0.00013 -0.00017 0.00025 0.00009 2.09286 A2 2.09577 -0.00006 0.00005 -0.00037 -0.00034 2.09544 A3 2.09464 -0.00008 0.00012 0.00013 0.00024 2.09488 A4 2.10751 -0.00001 0.00021 0.00008 0.00021 2.10772 A5 2.08766 0.00000 -0.00050 0.00019 -0.00027 2.08739 A6 2.08801 0.00000 0.00028 -0.00026 0.00006 2.08807 A7 2.08206 -0.00013 -0.00017 0.00009 -0.00004 2.08202 A8 2.06529 0.00001 -0.00011 -0.00138 -0.00118 2.06411 A9 2.13565 0.00013 0.00031 0.00126 0.00122 2.13687 A10 2.08618 -0.00013 -0.00067 -0.00007 -0.00066 2.08552 A11 2.16228 -0.00052 0.00247 -0.00071 0.00119 2.16347 A12 2.03398 0.00065 -0.00185 0.00101 -0.00045 2.03353 A13 2.10795 0.00002 0.00078 -0.00027 0.00042 2.10836 A14 2.08897 0.00000 -0.00038 0.00034 0.00002 2.08899 A15 2.08624 -0.00002 -0.00042 -0.00005 -0.00042 2.08582 A16 2.08987 0.00012 0.00003 -0.00007 -0.00004 2.08983 A17 2.09614 -0.00007 0.00016 0.00015 0.00031 2.09645 A18 2.09717 -0.00004 -0.00019 -0.00007 -0.00027 2.09690 A19 1.95190 -0.00002 -0.00343 0.00002 -0.00320 1.94870 A20 1.92672 -0.00006 0.00114 -0.00085 0.00037 1.92709 A21 2.00185 0.00043 0.00419 0.00270 0.00623 2.00808 A22 1.91160 -0.00007 0.00116 -0.00035 0.00076 1.91236 A23 1.78374 -0.00003 0.00083 -0.00050 0.00050 1.78424 A24 1.88154 -0.00027 -0.00398 -0.00109 -0.00484 1.87670 A25 1.91571 -0.00012 0.00207 -0.00236 -0.00021 1.91550 A26 1.94561 0.00003 0.00107 -0.00257 -0.00142 1.94419 A27 1.96418 0.00010 -0.00105 0.00513 0.00383 1.96801 A28 1.85553 -0.00005 0.00082 -0.00070 0.00008 1.85561 A29 1.87379 -0.00002 -0.00201 0.00189 -0.00011 1.87368 A30 1.90449 0.00005 -0.00090 -0.00156 -0.00233 1.90216 A31 2.05547 0.00016 0.00691 -0.00083 0.00565 2.06112 A32 1.67595 0.00021 0.00573 0.00473 0.01011 1.68606 A33 1.88309 0.00005 0.00029 0.00078 0.00111 1.88419 A34 1.92690 -0.00043 -0.00128 -0.00631 -0.00750 1.91940 D1 -0.00177 0.00006 -0.00115 0.00230 0.00115 -0.00061 D2 -3.13913 -0.00001 0.00091 0.00047 0.00139 -3.13775 D3 3.13884 0.00003 -0.00011 0.00113 0.00102 3.13987 D4 0.00148 -0.00004 0.00195 -0.00070 0.00125 0.00273 D5 0.00643 0.00000 0.00155 -0.00106 0.00050 0.00692 D6 -3.13961 -0.00001 0.00066 0.00051 0.00117 -3.13845 D7 -3.13418 0.00002 0.00051 0.00011 0.00063 -3.13356 D8 0.00296 0.00002 -0.00038 0.00168 0.00130 0.00426 D9 -0.00503 -0.00005 -0.00042 -0.00174 -0.00218 -0.00720 D10 3.11659 -0.00005 0.00063 -0.00300 -0.00235 3.11424 D11 3.13234 0.00002 -0.00249 0.00009 -0.00241 3.12993 D12 -0.02923 0.00002 -0.00144 -0.00117 -0.00259 -0.03182 D13 0.00710 -0.00001 0.00157 -0.00003 0.00155 0.00865 D14 -3.09147 -0.00013 0.00540 -0.00654 -0.00108 -3.09255 D15 -3.11367 -0.00001 0.00047 0.00131 0.00176 -3.11191 D16 0.07094 -0.00012 0.00430 -0.00520 -0.00087 0.07007 D17 -1.53123 0.00019 -0.01452 0.02204 0.00752 -1.52371 D18 0.51992 0.00007 -0.01154 0.01812 0.00662 0.52654 D19 2.66634 0.00023 -0.01271 0.01793 0.00532 2.67166 D20 1.58974 0.00018 -0.01343 0.02073 0.00732 1.59706 D21 -2.64230 0.00006 -0.01045 0.01680 0.00642 -2.63588 D22 -0.49588 0.00022 -0.01162 0.01662 0.00512 -0.49076 D23 -0.00250 0.00007 -0.00118 0.00125 0.00008 -0.00243 D24 -3.13730 -0.00005 0.00092 -0.00222 -0.00129 -3.13859 D25 3.09918 0.00014 -0.00466 0.00726 0.00255 3.10173 D26 -0.03562 0.00002 -0.00256 0.00378 0.00118 -0.03444 D27 -2.20728 -0.00011 0.01500 -0.00805 0.00697 -2.20031 D28 1.94284 0.00003 0.01509 -0.00702 0.00794 1.95078 D29 -0.18659 0.00012 0.01641 -0.00689 0.00951 -0.17708 D30 0.97615 -0.00020 0.01872 -0.01436 0.00442 0.98057 D31 -1.15692 -0.00006 0.01881 -0.01333 0.00539 -1.15153 D32 2.99684 0.00003 0.02014 -0.01319 0.00696 3.00380 D33 -0.00431 -0.00006 -0.00039 -0.00071 -0.00111 -0.00542 D34 -3.14145 -0.00006 0.00051 -0.00228 -0.00178 3.13995 D35 3.13050 0.00006 -0.00249 0.00277 0.00026 3.13076 D36 -0.00664 0.00006 -0.00159 0.00119 -0.00041 -0.00705 D37 0.81183 -0.00028 -0.02878 0.00302 -0.02597 0.78586 D38 2.92747 -0.00010 -0.03019 0.00414 -0.02622 2.90126 D39 -1.34196 -0.00030 -0.03009 0.00310 -0.02703 -1.36899 D40 0.88188 -0.00033 0.00127 -0.01561 -0.01438 0.86750 D41 -1.10312 0.00004 0.00028 -0.01088 -0.01059 -1.11371 D42 -1.22793 -0.00022 0.00066 -0.01709 -0.01639 -1.24432 D43 3.07025 0.00014 -0.00033 -0.01235 -0.01261 3.05765 D44 3.05116 -0.00018 0.00125 -0.01647 -0.01525 3.03591 D45 1.06616 0.00018 0.00026 -0.01174 -0.01147 1.05469 D46 -1.09231 0.00038 0.01877 0.00833 0.02731 -1.06499 D47 0.85630 0.00042 0.02137 0.00963 0.03098 0.88728 Item Value Threshold Converged? Maximum Force 0.001360 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.035238 0.001800 NO RMS Displacement 0.006727 0.001200 NO Predicted change in Energy=-5.016484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871942 -1.033068 0.156464 2 6 0 -1.613418 -1.398529 0.628570 3 6 0 -0.530193 -0.501420 0.560509 4 6 0 -0.726492 0.771539 0.001034 5 6 0 -2.001494 1.131223 -0.470988 6 6 0 -3.069103 0.239378 -0.392462 7 1 0 -3.701075 -1.736361 0.213268 8 1 0 -1.464928 -2.390836 1.051246 9 1 0 -2.156818 2.117287 -0.908354 10 1 0 -4.051591 0.529433 -0.759603 11 6 0 0.369111 1.789188 -0.179657 12 1 0 0.105456 2.762918 0.287062 13 1 0 0.583970 1.940108 -1.260285 14 6 0 0.781370 -0.936769 1.113480 15 1 0 0.828566 -0.700629 2.197439 16 1 0 0.911930 -2.032627 1.027924 17 8 0 1.603230 1.469739 0.463643 18 16 0 2.193993 -0.107061 0.314273 19 8 0 2.211635 -0.502718 -1.093804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392957 0.000000 3 C 2.435095 1.408123 0.000000 4 C 2.807796 2.426857 1.404268 0.000000 5 C 2.415684 2.785548 2.427804 1.406346 0.000000 6 C 1.399754 2.417492 2.811227 2.434309 1.393321 7 H 1.088719 2.155207 3.420547 3.896505 3.402913 8 H 2.150316 1.088751 2.164358 3.413041 3.874274 9 H 3.401467 3.875356 3.414834 2.164222 1.089834 10 H 2.161518 3.404225 3.899435 3.419571 2.156002 11 C 4.310746 3.839947 2.569724 1.506189 2.477410 12 H 4.826123 4.515396 3.336874 2.177049 2.770615 13 H 4.773917 4.420722 3.243102 2.161895 2.821686 14 C 3.777810 2.486638 1.488458 2.535646 3.812016 15 H 4.239087 2.985247 2.136692 3.067520 4.299468 16 H 4.009520 2.634188 2.154714 3.406211 4.554638 17 O 5.136688 4.312886 2.906260 2.475701 3.739273 18 S 5.152290 4.032747 2.763574 3.065825 4.444333 19 O 5.261862 4.289531 3.202245 3.384522 4.561592 6 7 8 9 10 6 C 0.000000 7 H 2.160982 0.000000 8 H 3.402308 2.476065 0.000000 9 H 2.150570 4.300392 4.964063 0.000000 10 H 1.088213 2.490614 4.300927 2.476605 0.000000 11 C 3.777368 5.399102 4.727730 2.649332 4.633133 12 H 4.111914 5.893949 5.441624 2.638890 4.833736 13 H 4.121958 5.835186 5.319609 2.768965 4.871254 14 C 4.298527 4.641341 2.676573 4.695532 5.386623 15 H 4.773157 5.052458 3.070941 5.147730 5.837216 16 H 4.798763 4.693746 2.403812 5.512547 5.864805 17 O 4.906873 6.203016 4.966177 4.054584 5.861528 18 S 5.321623 6.116914 4.375667 5.037072 6.369117 19 O 5.378548 6.179842 4.656538 5.097273 6.356494 11 12 13 14 15 11 C 0.000000 12 H 1.111526 0.000000 13 H 1.112069 1.816666 0.000000 14 C 3.045161 3.850651 3.734990 0.000000 15 H 3.472877 4.021018 4.357657 1.110386 0.000000 16 H 4.044648 4.918997 4.596312 1.106919 1.774524 17 O 1.427912 1.986660 2.057199 2.624695 2.883860 18 S 2.677671 3.549578 3.043404 1.822814 2.400630 19 O 3.079512 4.123973 2.940137 2.665738 3.575518 16 17 18 19 16 H 0.000000 17 O 3.614260 0.000000 18 S 2.420906 1.690447 0.000000 19 O 2.920888 2.585804 1.462715 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 2.937826 -0.865268 0.143847 2 6 0 1.702095 -1.442721 -0.138721 3 6 0 0.550094 -0.645483 -0.280557 4 6 0 0.654388 0.746289 -0.125435 5 6 0 1.907013 1.319396 0.157913 6 6 0 3.042743 0.522981 0.288995 7 1 0 3.820862 -1.492722 0.252741 8 1 0 1.625663 -2.523374 -0.247014 9 1 0 1.991160 2.398900 0.281720 10 1 0 4.007005 0.977893 0.506853 11 6 0 -0.517011 1.690600 -0.194044 12 1 0 -0.347772 2.500785 -0.935966 13 1 0 -0.715108 2.136179 0.805413 14 6 0 -0.734787 -1.317106 -0.617468 15 1 0 -0.830066 -1.413545 -1.719547 16 1 0 -0.771325 -2.346010 -0.210908 17 8 0 -1.736779 1.108516 -0.654781 18 16 0 -2.190023 -0.393214 -0.024711 19 8 0 -2.137498 -0.358367 1.436645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1208961 0.7454069 0.6232688 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 343.4457857494 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000886 0.000514 0.000290 Ang= -0.12 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) = -0.779645576397E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000404007 -0.000156019 0.000083575 2 6 0.000045601 -0.000345875 0.000195909 3 6 -0.000321279 0.000039370 0.000127290 4 6 0.000088214 0.000916874 -0.001039679 5 6 0.000058439 0.000117055 -0.000199690 6 6 -0.000284125 0.000188968 0.000003574 7 1 -0.000067315 -0.000041624 -0.000035660 8 1 -0.000014782 -0.000018850 0.000114908 9 1 -0.000002249 0.000016967 0.000040461 10 1 -0.000055414 -0.000017625 -0.000046841 11 6 0.000151274 -0.000452554 0.000847808 12 1 0.000167619 -0.000140480 -0.000214891 13 1 -0.000080264 0.000077864 0.000188016 14 6 0.000821273 -0.000082071 0.000402405 15 1 -0.000111878 -0.000285369 -0.000228250 16 1 0.000063539 -0.000087016 0.000050641 17 8 -0.000146268 -0.000740434 -0.000309216 18 16 0.000089917 0.001251778 0.000428262 19 8 0.000001704 -0.000240959 -0.000408622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251778 RMS 0.000359036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995534 RMS 0.000219441 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= -3.24D-05 DEPred=-5.02D-05 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 1.2413D+00 2.2912D-01 Trust test= 6.45D-01 RLast= 7.64D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00055 0.00695 0.01501 0.01619 0.01757 Eigenvalues --- 0.02019 0.02105 0.02119 0.02121 0.02139 Eigenvalues --- 0.02554 0.04436 0.05714 0.06302 0.06820 Eigenvalues --- 0.07167 0.10167 0.10929 0.12090 0.12298 Eigenvalues --- 0.14943 0.15990 0.16001 0.16003 0.16017 Eigenvalues --- 0.19547 0.21497 0.22001 0.22757 0.23112 Eigenvalues --- 0.24305 0.24692 0.32172 0.32586 0.32810 Eigenvalues --- 0.33196 0.33654 0.34862 0.34919 0.34998 Eigenvalues --- 0.35020 0.35945 0.38254 0.40626 0.41640 Eigenvalues --- 0.43960 0.45335 0.45840 0.46411 0.57752 Eigenvalues --- 0.92261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.94506854D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23547 0.06286 -0.34966 -0.29168 0.34302 Iteration 1 RMS(Cart)= 0.01266945 RMS(Int)= 0.00017301 Iteration 2 RMS(Cart)= 0.00010751 RMS(Int)= 0.00015022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00054 0.00023 0.00066 0.00086 2.63316 R2 2.64515 0.00041 0.00054 -0.00005 0.00044 2.64559 R3 2.05738 0.00008 0.00000 0.00014 0.00014 2.05752 R4 2.66097 0.00049 -0.00008 0.00064 0.00058 2.66155 R5 2.05744 0.00006 -0.00007 0.00017 0.00010 2.05754 R6 2.65368 0.00062 0.00053 0.00045 0.00110 2.65478 R7 2.81278 0.00100 0.00229 0.00011 0.00228 2.81505 R8 2.65761 0.00022 0.00019 -0.00014 0.00008 2.65769 R9 2.84628 -0.00034 -0.00110 0.00018 -0.00073 2.84555 R10 2.63299 0.00038 -0.00003 0.00070 0.00065 2.63364 R11 2.05949 0.00000 0.00003 -0.00006 -0.00003 2.05945 R12 2.05642 0.00006 0.00001 0.00009 0.00010 2.05652 R13 2.10048 -0.00025 -0.00027 -0.00034 -0.00061 2.09987 R14 2.10151 -0.00019 -0.00097 0.00086 -0.00011 2.10140 R15 2.69836 -0.00034 -0.00155 -0.00001 -0.00143 2.69693 R16 2.09833 -0.00029 0.00013 -0.00064 -0.00052 2.09781 R17 2.09177 0.00009 0.00068 0.00003 0.00070 2.09248 R18 3.44462 0.00021 -0.00028 -0.00012 -0.00057 3.44404 R19 3.19448 -0.00081 0.00008 -0.00075 -0.00070 3.19378 R20 2.76413 0.00046 0.00010 0.00052 0.00062 2.76475 A1 2.09286 -0.00001 0.00024 -0.00026 -0.00004 2.09283 A2 2.09544 0.00003 -0.00025 0.00035 0.00011 2.09555 A3 2.09488 -0.00002 0.00001 -0.00009 -0.00007 2.09481 A4 2.10772 -0.00005 -0.00007 0.00011 0.00010 2.10782 A5 2.08739 0.00003 0.00009 -0.00016 -0.00010 2.08729 A6 2.08807 0.00002 -0.00002 0.00005 0.00000 2.08807 A7 2.08202 -0.00005 -0.00035 0.00005 -0.00032 2.08170 A8 2.06411 0.00020 0.00050 -0.00127 -0.00102 2.06309 A9 2.13687 -0.00016 -0.00015 0.00120 0.00131 2.13818 A10 2.08552 0.00004 0.00059 -0.00028 0.00021 2.08573 A11 2.16347 -0.00043 -0.00165 -0.00064 -0.00163 2.16184 A12 2.03353 0.00039 0.00101 0.00095 0.00161 2.03515 A13 2.10836 0.00002 -0.00042 0.00036 0.00004 2.10840 A14 2.08899 -0.00002 0.00040 -0.00044 -0.00008 2.08891 A15 2.08582 0.00000 0.00002 0.00007 0.00005 2.08587 A16 2.08983 0.00004 -0.00002 0.00005 0.00002 2.08986 A17 2.09645 -0.00005 0.00017 -0.00031 -0.00014 2.09631 A18 2.09690 0.00000 -0.00015 0.00027 0.00012 2.09702 A19 1.94870 0.00000 0.00105 -0.00002 0.00077 1.94947 A20 1.92709 -0.00007 -0.00124 0.00079 -0.00055 1.92654 A21 2.00808 0.00046 0.00004 -0.00070 0.00013 2.00821 A22 1.91236 -0.00009 -0.00041 -0.00120 -0.00156 1.91080 A23 1.78424 -0.00013 0.00072 -0.00086 -0.00034 1.78390 A24 1.87670 -0.00019 -0.00009 0.00188 0.00150 1.87821 A25 1.91550 -0.00011 -0.00081 -0.00092 -0.00179 1.91371 A26 1.94419 0.00010 -0.00017 -0.00145 -0.00162 1.94257 A27 1.96801 0.00001 0.00208 0.00271 0.00486 1.97286 A28 1.85561 -0.00010 -0.00081 -0.00061 -0.00142 1.85419 A29 1.87368 0.00007 0.00057 0.00052 0.00113 1.87480 A30 1.90216 0.00002 -0.00098 -0.00037 -0.00143 1.90073 A31 2.06112 0.00033 -0.00155 -0.00111 -0.00214 2.05898 A32 1.68606 -0.00010 0.00005 0.00145 0.00178 1.68784 A33 1.88419 -0.00008 0.00009 -0.00032 -0.00025 1.88395 A34 1.91940 0.00007 -0.00265 -0.00023 -0.00297 1.91643 D1 -0.00061 0.00002 0.00099 -0.00025 0.00073 0.00011 D2 -3.13775 -0.00005 0.00045 -0.00057 -0.00013 -3.13787 D3 3.13987 0.00001 0.00049 -0.00067 -0.00018 3.13969 D4 0.00273 -0.00006 -0.00004 -0.00099 -0.00103 0.00170 D5 0.00692 -0.00001 0.00000 -0.00140 -0.00140 0.00552 D6 -3.13845 -0.00001 0.00059 -0.00156 -0.00097 -3.13941 D7 -3.13356 0.00000 0.00049 -0.00098 -0.00050 -3.13405 D8 0.00426 0.00000 0.00108 -0.00115 -0.00006 0.00420 D9 -0.00720 -0.00001 -0.00118 0.00238 0.00121 -0.00599 D10 3.11424 -0.00007 -0.00127 0.00102 -0.00027 3.11396 D11 3.12993 0.00006 -0.00065 0.00269 0.00206 3.13199 D12 -0.03182 0.00000 -0.00073 0.00134 0.00058 -0.03124 D13 0.00865 -0.00002 0.00040 -0.00284 -0.00245 0.00621 D14 -3.09255 -0.00015 -0.00476 -0.00404 -0.00888 -3.10144 D15 -3.11191 0.00004 0.00051 -0.00139 -0.00087 -3.11277 D16 0.07007 -0.00010 -0.00465 -0.00259 -0.00731 0.06277 D17 -1.52371 0.00018 0.01102 0.01492 0.02593 -1.49778 D18 0.52654 0.00006 0.00941 0.01271 0.02208 0.54862 D19 2.67166 0.00016 0.00952 0.01313 0.02256 2.69422 D20 1.59706 0.00012 0.01092 0.01350 0.02437 1.62143 D21 -2.63588 -0.00001 0.00930 0.01129 0.02052 -2.61535 D22 -0.49076 0.00010 0.00941 0.01171 0.02101 -0.46975 D23 -0.00243 0.00003 0.00057 0.00122 0.00179 -0.00063 D24 -3.13859 -0.00004 -0.00239 0.00247 0.00008 -3.13851 D25 3.10173 0.00014 0.00539 0.00230 0.00770 3.10943 D26 -0.03444 0.00007 0.00243 0.00355 0.00599 -0.02845 D27 -2.20031 0.00004 -0.00562 -0.00719 -0.01283 -2.21314 D28 1.95078 0.00020 -0.00495 -0.00620 -0.01098 1.93980 D29 -0.17708 0.00017 -0.00387 -0.00879 -0.01263 -0.18971 D30 0.98057 -0.00009 -0.01066 -0.00834 -0.01907 0.96150 D31 -1.15153 0.00008 -0.00999 -0.00735 -0.01722 -1.16875 D32 3.00380 0.00005 -0.00891 -0.00993 -0.01887 2.98493 D33 -0.00542 -0.00002 -0.00078 0.00092 0.00014 -0.00527 D34 3.13995 -0.00001 -0.00137 0.00108 -0.00029 3.13966 D35 3.13076 0.00005 0.00218 -0.00034 0.00185 3.13261 D36 -0.00705 0.00006 0.00158 -0.00017 0.00141 -0.00564 D37 0.78586 0.00008 0.00581 0.00937 0.01547 0.80134 D38 2.90126 0.00024 0.00767 0.00839 0.01626 2.91752 D39 -1.36899 0.00001 0.00750 0.00739 0.01494 -1.35405 D40 0.86750 -0.00013 -0.00626 -0.00941 -0.01567 0.85184 D41 -1.11371 -0.00015 -0.00343 -0.00967 -0.01310 -1.12682 D42 -1.24432 -0.00004 -0.00689 -0.01028 -0.01721 -1.26153 D43 3.05765 -0.00006 -0.00406 -0.01054 -0.01464 3.04300 D44 3.03591 0.00002 -0.00574 -0.00965 -0.01541 3.02050 D45 1.05469 0.00000 -0.00291 -0.00991 -0.01285 1.04184 D46 -1.06499 0.00001 -0.00052 -0.00045 -0.00111 -1.06611 D47 0.88728 -0.00010 -0.00117 -0.00023 -0.00141 0.88587 Item Value Threshold Converged? Maximum Force 0.000996 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.048731 0.001800 NO RMS Displacement 0.012663 0.001200 NO Predicted change in Energy=-8.621845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.876287 -1.029927 0.164256 2 6 0 -1.616166 -1.397131 0.632068 3 6 0 -0.530645 -0.502957 0.556075 4 6 0 -0.726944 0.769579 -0.005815 5 6 0 -2.002843 1.130363 -0.474693 6 6 0 -3.072456 0.241044 -0.389016 7 1 0 -3.707040 -1.730913 0.227024 8 1 0 -1.468591 -2.388154 1.058204 9 1 0 -2.157792 2.115712 -0.913757 10 1 0 -4.055730 0.531958 -0.753519 11 6 0 0.369341 1.786385 -0.183869 12 1 0 0.099896 2.764595 0.269209 13 1 0 0.595174 1.927401 -1.263537 14 6 0 0.782597 -0.941475 1.105794 15 1 0 0.822598 -0.725536 2.193967 16 1 0 0.916891 -2.035694 1.002137 17 8 0 1.595538 1.475288 0.476760 18 16 0 2.198647 -0.096636 0.329526 19 8 0 2.236020 -0.483105 -1.081055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393411 0.000000 3 C 2.435828 1.408431 0.000000 4 C 2.808349 2.427394 1.404850 0.000000 5 C 2.416198 2.786156 2.428494 1.406389 0.000000 6 C 1.399985 2.418059 2.812034 2.434670 1.393665 7 H 1.088794 2.155743 3.421350 3.897134 3.403468 8 H 2.150705 1.088805 2.164681 3.413716 3.874940 9 H 3.401969 3.875951 3.415471 2.164199 1.089816 10 H 2.161684 3.404806 3.900296 3.419991 2.156427 11 C 4.311254 3.839631 2.568770 1.505801 2.478346 12 H 4.823596 4.516248 3.340175 2.177014 2.765071 13 H 4.778642 4.419938 3.238070 2.161113 2.829705 14 C 3.779121 2.487187 1.489662 2.538128 3.814332 15 H 4.230146 2.972900 2.136234 3.078229 4.306881 16 H 4.012707 2.638388 2.154905 3.404074 4.552998 17 O 5.135269 4.311607 2.905236 2.474838 3.737992 18 S 5.162684 4.041734 2.768656 3.069505 4.450259 19 O 5.290132 4.313881 3.214814 3.391830 4.575905 6 7 8 9 10 6 C 0.000000 7 H 2.161207 0.000000 8 H 3.402867 2.476586 0.000000 9 H 2.150894 4.300939 4.964719 0.000000 10 H 1.088265 2.490709 4.301474 2.477119 0.000000 11 C 3.778377 5.399732 4.727316 2.650961 4.634581 12 H 4.106749 5.891022 5.443665 2.630136 4.826994 13 H 4.130387 5.840726 5.317294 2.781479 4.882446 14 C 4.300493 4.642444 2.676377 4.697964 5.388641 15 H 4.772580 5.039571 3.050214 5.158814 5.836698 16 H 4.799346 4.698343 2.412032 5.509854 5.865332 17 O 4.905415 6.201567 4.965194 4.053538 5.860058 18 S 5.330558 6.128499 4.385277 5.041706 6.378506 19 O 5.402150 6.211929 4.682925 5.107585 6.381516 11 12 13 14 15 11 C 0.000000 12 H 1.111205 0.000000 13 H 1.112011 1.815352 0.000000 14 C 3.045527 3.860170 3.725494 0.000000 15 H 3.488451 4.050680 4.363958 1.110113 0.000000 16 H 4.039147 4.924169 4.576342 1.107292 1.773658 17 O 1.427155 1.985532 2.057612 2.626271 2.896526 18 S 2.675014 3.548949 3.034090 1.822510 2.401075 19 O 3.072461 4.115069 2.921680 2.665492 3.575234 16 17 18 19 16 H 0.000000 17 O 3.614357 0.000000 18 S 2.419762 1.690078 0.000000 19 O 2.913816 2.583081 1.463043 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 2.944519 -0.863061 0.139612 2 6 0 1.707623 -1.443234 -0.134401 3 6 0 0.552897 -0.648202 -0.269338 4 6 0 0.656230 0.744579 -0.117394 5 6 0 1.909412 1.320102 0.158717 6 6 0 3.047618 0.525657 0.283797 7 1 0 3.829517 -1.488745 0.243383 8 1 0 1.632741 -2.524111 -0.242072 9 1 0 1.992473 2.399957 0.280018 10 1 0 4.012383 0.982383 0.495811 11 6 0 -0.516792 1.685919 -0.190442 12 1 0 -0.343478 2.502073 -0.924357 13 1 0 -0.724129 2.124736 0.810067 14 6 0 -0.733121 -1.324475 -0.597828 15 1 0 -0.820969 -1.445297 -1.697843 16 1 0 -0.771567 -2.345134 -0.170193 17 8 0 -1.729911 1.104304 -0.666716 18 16 0 -2.193752 -0.392234 -0.033005 19 8 0 -2.159745 -0.343533 1.428832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1287467 0.7428551 0.6211322 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 343.3487776867 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002062 0.000866 0.000094 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) = -0.779863833219E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 -0.000027070 0.000012655 -0.000012444 2 6 0.000034144 -0.000018769 0.000039989 3 6 -0.000117028 0.000118576 0.000063107 4 6 -0.000044993 0.000290790 -0.000294938 5 6 0.000041902 -0.000122834 -0.000056023 6 6 0.000010982 0.000035397 0.000065731 7 1 -0.000003320 0.000006516 0.000002192 8 1 -0.000021033 0.000032204 0.000063243 9 1 -0.000000289 -0.000008228 0.000014168 10 1 0.000002209 -0.000012923 -0.000028122 11 6 -0.000117663 -0.000138833 0.000203834 12 1 0.000062314 0.000008227 -0.000076563 13 1 -0.000008999 0.000079402 0.000046863 14 6 0.000108013 -0.000175846 0.000144775 15 1 -0.000011614 -0.000150868 -0.000135835 16 1 -0.000003201 -0.000009026 -0.000027082 17 8 0.000105641 -0.000717978 0.000001799 18 16 -0.000019948 0.001072956 0.000261335 19 8 0.000009952 -0.000301420 -0.000276029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072956 RMS 0.000203238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601452 RMS 0.000095534 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= -2.18D-05 DEPred=-8.62D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.2413D+00 2.5062D-01 Trust test= 2.53D+00 RLast= 8.35D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00058 0.00426 0.01345 0.01619 0.01807 Eigenvalues --- 0.02001 0.02101 0.02119 0.02121 0.02134 Eigenvalues --- 0.02533 0.04396 0.05867 0.06680 0.06806 Eigenvalues --- 0.07082 0.10164 0.10967 0.12041 0.12314 Eigenvalues --- 0.15070 0.16000 0.16003 0.16007 0.16026 Eigenvalues --- 0.19590 0.21432 0.22001 0.22590 0.22778 Eigenvalues --- 0.24018 0.24657 0.32301 0.32557 0.32666 Eigenvalues --- 0.33125 0.33213 0.34492 0.34875 0.34944 Eigenvalues --- 0.34999 0.35075 0.37367 0.40787 0.41577 Eigenvalues --- 0.43592 0.45124 0.45837 0.46366 0.57774 Eigenvalues --- 0.91625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67077920D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75183 -0.66556 0.00988 -0.17606 0.07991 Iteration 1 RMS(Cart)= 0.01586218 RMS(Int)= 0.00014126 Iteration 2 RMS(Cart)= 0.00017267 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00053 -0.00029 0.00024 2.63340 R2 2.64559 -0.00001 0.00030 -0.00045 -0.00014 2.64545 R3 2.05752 0.00000 0.00007 -0.00008 0.00000 2.05752 R4 2.66155 -0.00001 0.00017 -0.00026 -0.00010 2.66145 R5 2.05754 -0.00001 0.00002 -0.00006 -0.00004 2.05750 R6 2.65478 0.00009 0.00076 -0.00022 0.00053 2.65531 R7 2.81505 0.00020 0.00189 -0.00004 0.00181 2.81687 R8 2.65769 -0.00007 -0.00002 -0.00046 -0.00047 2.65721 R9 2.84555 -0.00016 -0.00075 -0.00048 -0.00119 2.84436 R10 2.63364 -0.00002 0.00038 -0.00034 0.00004 2.63369 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09987 -0.00004 -0.00055 0.00020 -0.00034 2.09953 R14 2.10140 -0.00004 -0.00022 0.00012 -0.00010 2.10129 R15 2.69693 0.00003 -0.00149 0.00028 -0.00117 2.69576 R16 2.09781 -0.00016 -0.00043 -0.00015 -0.00058 2.09723 R17 2.09248 0.00001 0.00063 0.00015 0.00078 2.09326 R18 3.44404 0.00013 -0.00049 0.00000 -0.00053 3.44351 R19 3.19378 -0.00060 -0.00061 -0.00095 -0.00154 3.19224 R20 2.76475 0.00035 0.00051 0.00038 0.00089 2.76564 A1 2.09283 0.00000 0.00002 -0.00005 -0.00003 2.09279 A2 2.09555 0.00001 0.00003 -0.00003 0.00000 2.09555 A3 2.09481 -0.00001 -0.00005 0.00008 0.00003 2.09484 A4 2.10782 -0.00002 0.00006 0.00019 0.00023 2.10806 A5 2.08729 0.00001 -0.00003 -0.00021 -0.00023 2.08706 A6 2.08807 0.00001 -0.00003 0.00003 0.00000 2.08807 A7 2.08170 0.00000 -0.00025 -0.00021 -0.00044 2.08126 A8 2.06309 -0.00002 -0.00078 -0.00134 -0.00206 2.06103 A9 2.13818 0.00002 0.00100 0.00158 0.00250 2.14068 A10 2.08573 -0.00001 0.00024 -0.00001 0.00022 2.08595 A11 2.16184 -0.00015 -0.00158 -0.00006 -0.00163 2.16021 A12 2.03515 0.00016 0.00149 0.00005 0.00154 2.03669 A13 2.10840 0.00002 -0.00007 0.00019 0.00011 2.10851 A14 2.08891 -0.00001 0.00002 -0.00005 -0.00003 2.08888 A15 2.08587 -0.00001 0.00006 -0.00013 -0.00007 2.08579 A16 2.08986 0.00001 0.00001 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00009 0.00014 0.00004 2.09635 A18 2.09702 0.00000 0.00008 -0.00004 0.00004 2.09705 A19 1.94947 0.00003 0.00085 0.00026 0.00109 1.95056 A20 1.92654 0.00004 -0.00061 0.00074 0.00013 1.92667 A21 2.00821 0.00007 0.00005 -0.00129 -0.00119 2.00702 A22 1.91080 -0.00007 -0.00130 -0.00044 -0.00174 1.90905 A23 1.78390 0.00000 -0.00027 0.00028 0.00001 1.78390 A24 1.87821 -0.00008 0.00125 0.00041 0.00164 1.87984 A25 1.91371 -0.00003 -0.00166 0.00047 -0.00119 1.91252 A26 1.94257 0.00005 -0.00145 -0.00102 -0.00242 1.94016 A27 1.97286 -0.00004 0.00416 0.00157 0.00559 1.97845 A28 1.85419 -0.00004 -0.00123 -0.00011 -0.00135 1.85284 A29 1.87480 0.00002 0.00114 -0.00029 0.00088 1.87568 A30 1.90073 0.00004 -0.00119 -0.00069 -0.00183 1.89890 A31 2.05898 0.00018 -0.00211 0.00029 -0.00179 2.05719 A32 1.68784 -0.00004 0.00132 0.00136 0.00261 1.69045 A33 1.88395 -0.00015 -0.00015 -0.00111 -0.00127 1.88268 A34 1.91643 0.00014 -0.00274 0.00091 -0.00182 1.91461 D1 0.00011 0.00000 0.00085 0.00003 0.00088 0.00099 D2 -3.13787 -0.00003 -0.00007 -0.00017 -0.00025 -3.13813 D3 3.13969 0.00001 -0.00001 0.00039 0.00038 3.14007 D4 0.00170 -0.00003 -0.00093 0.00019 -0.00075 0.00095 D5 0.00552 -0.00001 -0.00123 -0.00061 -0.00184 0.00368 D6 -3.13941 -0.00001 -0.00070 -0.00074 -0.00144 -3.14085 D7 -3.13405 -0.00001 -0.00037 -0.00097 -0.00134 -3.13540 D8 0.00420 -0.00002 0.00016 -0.00110 -0.00094 0.00326 D9 -0.00599 0.00002 0.00073 0.00138 0.00211 -0.00388 D10 3.11396 -0.00001 -0.00051 0.00286 0.00235 3.11631 D11 3.13199 0.00005 0.00166 0.00158 0.00324 3.13523 D12 -0.03124 0.00003 0.00041 0.00307 0.00348 -0.02776 D13 0.00621 -0.00003 -0.00192 -0.00218 -0.00410 0.00211 D14 -3.10144 -0.00006 -0.00786 -0.00144 -0.00929 -3.11073 D15 -3.11277 0.00000 -0.00059 -0.00370 -0.00428 -3.11706 D16 0.06277 -0.00003 -0.00653 -0.00296 -0.00948 0.05329 D17 -1.49778 0.00007 0.02244 0.00936 0.03178 -1.46600 D18 0.54862 0.00003 0.01901 0.00890 0.02794 0.57656 D19 2.69422 0.00009 0.01943 0.00838 0.02782 2.72204 D20 1.62143 0.00004 0.02113 0.01087 0.03198 1.65341 D21 -2.61535 0.00001 0.01771 0.01042 0.02814 -2.58721 D22 -0.46975 0.00007 0.01812 0.00989 0.02802 -0.44173 D23 -0.00063 0.00002 0.00156 0.00163 0.00318 0.00255 D24 -3.13851 0.00000 -0.00030 0.00117 0.00087 -3.13764 D25 3.10943 0.00004 0.00701 0.00094 0.00796 3.11739 D26 -0.02845 0.00002 0.00515 0.00048 0.00564 -0.02280 D27 -2.21314 0.00003 -0.01106 -0.00485 -0.01590 -2.22904 D28 1.93980 0.00008 -0.00955 -0.00498 -0.01451 1.92529 D29 -0.18971 0.00010 -0.01076 -0.00517 -0.01591 -0.20563 D30 0.96150 0.00001 -0.01682 -0.00413 -0.02094 0.94056 D31 -1.16875 0.00005 -0.01531 -0.00426 -0.01955 -1.18830 D32 2.98493 0.00008 -0.01652 -0.00444 -0.02095 2.96397 D33 -0.00527 0.00000 0.00002 -0.00022 -0.00020 -0.00547 D34 3.13966 0.00000 -0.00051 -0.00009 -0.00060 3.13906 D35 3.13261 0.00002 0.00188 0.00024 0.00212 3.13472 D36 -0.00564 0.00002 0.00135 0.00036 0.00171 -0.00393 D37 0.80134 0.00005 0.01346 0.00573 0.01922 0.82056 D38 2.91752 0.00012 0.01435 0.00554 0.01992 2.93744 D39 -1.35405 0.00001 0.01326 0.00534 0.01861 -1.33544 D40 0.85184 -0.00006 -0.01325 -0.00846 -0.02174 0.83009 D41 -1.12682 -0.00016 -0.01078 -0.00970 -0.02048 -1.14729 D42 -1.26153 -0.00001 -0.01452 -0.00982 -0.02436 -1.28589 D43 3.04300 -0.00011 -0.01205 -0.01105 -0.02309 3.01991 D44 3.02050 0.00000 -0.01309 -0.00919 -0.02231 2.99818 D45 1.04184 -0.00010 -0.01062 -0.01043 -0.02105 1.02080 D46 -1.06611 -0.00002 -0.00119 0.00054 -0.00060 -1.06671 D47 0.88587 -0.00016 -0.00153 0.00016 -0.00135 0.88452 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.066514 0.001800 NO RMS Displacement 0.015857 0.001200 NO Predicted change in Energy=-1.015801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880616 -1.025767 0.173836 2 6 0 -1.619107 -1.394233 0.637267 3 6 0 -0.531431 -0.503601 0.552019 4 6 0 -0.727966 0.767992 -0.012619 5 6 0 -2.004372 1.129079 -0.479125 6 6 0 -3.075782 0.242717 -0.385276 7 1 0 -3.713004 -1.724086 0.244196 8 1 0 -1.472599 -2.383322 1.068180 9 1 0 -2.159031 2.113217 -0.920906 10 1 0 -4.059705 0.534178 -0.747598 11 6 0 0.368728 1.783710 -0.189021 12 1 0 0.092927 2.767584 0.247209 13 1 0 0.608011 1.912191 -1.267299 14 6 0 0.783505 -0.947571 1.095885 15 1 0 0.816613 -0.759054 2.189060 16 1 0 0.921654 -2.039038 0.966939 17 8 0 1.585113 1.481874 0.492377 18 16 0 2.203247 -0.083643 0.348576 19 8 0 2.266022 -0.461429 -1.063943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393535 0.000000 3 C 2.436053 1.408379 0.000000 4 C 2.808245 2.427283 1.405131 0.000000 5 C 2.416097 2.786012 2.428674 1.406138 0.000000 6 C 1.399910 2.418078 2.812337 2.434549 1.393688 7 H 1.088792 2.155855 3.421512 3.897032 3.403405 8 H 2.150656 1.088783 2.164618 3.413706 3.874777 9 H 3.401818 3.875774 3.415601 2.163923 1.089779 10 H 2.161647 3.404869 3.900604 3.419846 2.156474 11 C 4.310807 3.838432 2.567336 1.505170 2.478770 12 H 4.820462 4.517071 3.344157 2.177095 2.758790 13 H 4.783199 4.418130 3.231764 2.160613 2.838842 14 C 3.779162 2.486439 1.490622 2.540961 3.816462 15 H 4.219214 2.957067 2.135973 3.092731 4.317662 16 H 4.014099 2.641955 2.154340 3.400030 4.548593 17 O 5.131517 4.308133 2.902658 2.472848 3.735328 18 S 5.173374 4.051096 2.774205 3.073720 4.456438 19 O 5.323388 4.342634 3.230921 3.403046 4.594343 6 7 8 9 10 6 C 0.000000 7 H 2.161157 0.000000 8 H 3.402766 2.476480 0.000000 9 H 2.150838 4.300836 4.964526 0.000000 10 H 1.088269 2.490705 4.301392 2.477088 0.000000 11 C 3.778601 5.399337 4.726013 2.652130 4.635122 12 H 4.100696 5.887293 5.445797 2.619924 4.818931 13 H 4.139498 5.846221 5.313646 2.795876 4.894546 14 C 4.301711 4.641868 2.674351 4.700466 5.389869 15 H 4.772996 5.023067 3.022434 5.174580 5.837369 16 H 4.797332 4.701234 2.420997 5.504162 5.863021 17 O 4.902012 6.197564 4.961944 4.051490 5.856589 18 S 5.339775 6.140356 4.395248 5.046508 6.388104 19 O 5.430588 6.249342 4.713482 5.121558 6.411406 11 12 13 14 15 11 C 0.000000 12 H 1.111023 0.000000 13 H 1.111957 1.814041 0.000000 14 C 3.046788 3.872922 3.713983 0.000000 15 H 3.510201 4.090437 4.373269 1.109805 0.000000 16 H 4.031795 4.930357 4.549990 1.107706 1.772843 17 O 1.426534 1.984887 2.058242 2.628497 2.913946 18 S 2.672354 3.548693 3.023108 1.822227 2.401315 19 O 3.066898 4.107065 2.902486 2.664404 3.573709 16 17 18 19 16 H 0.000000 17 O 3.614168 0.000000 18 S 2.418352 1.689263 0.000000 19 O 2.901838 2.581123 1.463514 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 2.951208 -0.860986 0.134318 2 6 0 1.713220 -1.443374 -0.130541 3 6 0 0.556041 -0.650639 -0.257191 4 6 0 0.658844 0.742837 -0.108704 5 6 0 1.912389 1.320228 0.160496 6 6 0 3.052757 0.527767 0.278539 7 1 0 3.838074 -1.485104 0.231351 8 1 0 1.639830 -2.524304 -0.238485 9 1 0 1.994632 2.400325 0.279840 10 1 0 4.018010 0.986137 0.484728 11 6 0 -0.515438 1.681310 -0.185307 12 1 0 -0.337634 2.505273 -0.909077 13 1 0 -0.733927 2.111071 0.816699 14 6 0 -0.730978 -1.332969 -0.573357 15 1 0 -0.811381 -1.485815 -1.669642 16 1 0 -0.771252 -2.341793 -0.117655 17 8 0 -1.720435 1.099842 -0.680158 18 16 0 -2.197640 -0.390297 -0.043469 19 8 0 -2.187361 -0.328102 1.418687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1381300 0.7401272 0.6187825 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 343.2597261392 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002186 0.001080 0.000212 Ang= 0.28 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) = -0.779989584270E-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 0.000045255 -0.000012469 -0.000057874 2 6 -0.000040734 -0.000014155 0.000041092 3 6 0.000303963 0.000147160 0.000003583 4 6 0.000000959 -0.000208018 0.000288754 5 6 -0.000046120 -0.000007397 0.000039704 6 6 -0.000005693 -0.000043547 -0.000002392 7 1 0.000001544 0.000007486 0.000017360 8 1 -0.000014495 -0.000000988 0.000024863 9 1 0.000005644 0.000008222 -0.000035642 10 1 0.000004657 -0.000008090 -0.000024739 11 6 -0.000192421 0.000230261 -0.000371492 12 1 -0.000003408 0.000080631 0.000044468 13 1 0.000042222 0.000070166 -0.000082298 14 6 -0.000391116 -0.000235859 0.000002337 15 1 0.000061532 -0.000016027 -0.000028545 16 1 -0.000039860 0.000033216 -0.000083549 17 8 0.000328591 -0.000520333 0.000265862 18 16 -0.000063355 0.000753291 0.000027838 19 8 0.000002836 -0.000263551 -0.000069333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753291 RMS 0.000179073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335643 RMS 0.000083606 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= -1.26D-05 DEPred=-1.02D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.2413D+00 3.2419D-01 Trust test= 1.24D+00 RLast= 1.08D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00348 0.01342 0.01616 0.01800 Eigenvalues --- 0.01993 0.02091 0.02119 0.02121 0.02137 Eigenvalues --- 0.02599 0.04430 0.05847 0.06494 0.06785 Eigenvalues --- 0.07135 0.10246 0.10996 0.12023 0.12311 Eigenvalues --- 0.14678 0.15999 0.16002 0.16005 0.16028 Eigenvalues --- 0.19540 0.21722 0.22001 0.22611 0.22844 Eigenvalues --- 0.24345 0.24658 0.32319 0.32392 0.32674 Eigenvalues --- 0.32988 0.33208 0.34425 0.34875 0.34936 Eigenvalues --- 0.34999 0.35047 0.37842 0.41516 0.41954 Eigenvalues --- 0.44721 0.45749 0.45879 0.46455 0.60983 Eigenvalues --- 0.91330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.42311186D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59404 -0.81705 0.21943 0.00245 0.00112 Iteration 1 RMS(Cart)= 0.01017151 RMS(Int)= 0.00006198 Iteration 2 RMS(Cart)= 0.00007467 RMS(Int)= 0.00001522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00005 -0.00005 0.00027 0.00022 2.63362 R2 2.64545 -0.00004 -0.00018 0.00024 0.00007 2.64552 R3 2.05752 0.00000 -0.00003 0.00007 0.00004 2.05756 R4 2.66145 0.00004 -0.00019 0.00057 0.00038 2.66183 R5 2.05750 0.00001 -0.00005 0.00011 0.00007 2.05757 R6 2.65531 -0.00007 0.00007 0.00010 0.00015 2.65546 R7 2.81687 -0.00031 0.00057 -0.00027 0.00030 2.81716 R8 2.65721 0.00005 -0.00030 0.00043 0.00013 2.65734 R9 2.84436 0.00018 -0.00055 0.00050 -0.00005 2.84431 R10 2.63369 0.00001 -0.00012 0.00036 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05658 R13 2.09953 0.00009 -0.00007 0.00007 0.00000 2.09953 R14 2.10129 0.00010 -0.00003 0.00013 0.00010 2.10140 R15 2.69576 0.00034 -0.00038 0.00044 0.00007 2.69583 R16 2.09723 -0.00003 -0.00023 0.00002 -0.00021 2.09701 R17 2.09326 -0.00003 0.00030 0.00012 0.00043 2.09369 R18 3.44351 0.00012 -0.00018 0.00035 0.00017 3.44368 R19 3.19224 -0.00033 -0.00078 -0.00049 -0.00126 3.19099 R20 2.76564 0.00014 0.00039 0.00017 0.00056 2.76620 A1 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09555 0.00000 -0.00002 0.00001 -0.00002 2.09553 A3 2.09484 0.00001 0.00003 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00011 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00011 -0.00017 -0.00028 2.08677 A6 2.08807 0.00001 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06103 -0.00012 -0.00099 -0.00083 -0.00178 2.05925 A9 2.14068 0.00010 0.00119 0.00096 0.00209 2.14277 A10 2.08595 -0.00004 0.00008 -0.00003 0.00006 2.08601 A11 2.16021 0.00007 -0.00061 0.00012 -0.00053 2.15967 A12 2.03669 -0.00003 0.00056 -0.00010 0.00050 2.03719 A13 2.10851 0.00002 0.00006 0.00015 0.00019 2.10871 A14 2.08888 -0.00001 0.00000 -0.00008 -0.00008 2.08880 A15 2.08579 -0.00001 -0.00005 -0.00006 -0.00011 2.08568 A16 2.08978 0.00000 -0.00005 -0.00009 -0.00014 2.08964 A17 2.09635 0.00000 0.00006 0.00006 0.00011 2.09646 A18 2.09705 0.00000 0.00000 0.00003 0.00002 2.09708 A19 1.95056 0.00005 0.00048 0.00025 0.00074 1.95130 A20 1.92667 0.00011 0.00020 0.00072 0.00093 1.92760 A21 2.00702 -0.00021 -0.00074 -0.00129 -0.00207 2.00495 A22 1.90905 -0.00004 -0.00069 0.00001 -0.00068 1.90837 A23 1.78390 0.00007 0.00008 -0.00035 -0.00025 1.78365 A24 1.87984 0.00003 0.00064 0.00062 0.00127 1.88111 A25 1.91252 0.00004 -0.00030 0.00045 0.00017 1.91269 A26 1.94016 0.00001 -0.00107 -0.00081 -0.00186 1.93830 A27 1.97845 -0.00006 0.00221 0.00089 0.00304 1.98149 A28 1.85284 0.00002 -0.00049 0.00028 -0.00021 1.85263 A29 1.87568 -0.00003 0.00027 -0.00035 -0.00007 1.87561 A30 1.89890 0.00004 -0.00076 -0.00049 -0.00122 1.89768 A31 2.05719 0.00002 -0.00058 -0.00035 -0.00096 2.05623 A32 1.69045 0.00008 0.00112 0.00127 0.00234 1.69278 A33 1.88268 -0.00018 -0.00070 -0.00099 -0.00170 1.88099 A34 1.91461 0.00015 -0.00038 0.00057 0.00021 1.91482 D1 0.00099 -0.00002 0.00036 -0.00074 -0.00039 0.00060 D2 -3.13813 -0.00001 -0.00013 -0.00008 -0.00021 -3.13833 D3 3.14007 -0.00001 0.00026 -0.00064 -0.00037 3.13970 D4 0.00095 0.00000 -0.00022 0.00003 -0.00019 0.00076 D5 0.00368 -0.00001 -0.00078 -0.00050 -0.00128 0.00240 D6 -3.14085 -0.00001 -0.00064 -0.00038 -0.00102 3.14131 D7 -3.13540 -0.00002 -0.00069 -0.00061 -0.00130 -3.13669 D8 0.00326 -0.00002 -0.00055 -0.00049 -0.00104 0.00222 D9 -0.00388 0.00003 0.00099 0.00128 0.00227 -0.00161 D10 3.11631 0.00003 0.00147 0.00147 0.00293 3.11924 D11 3.13523 0.00002 0.00147 0.00062 0.00209 3.13732 D12 -0.02776 0.00002 0.00195 0.00080 0.00275 -0.02501 D13 0.00211 -0.00001 -0.00190 -0.00059 -0.00248 -0.00037 D14 -3.11073 0.00003 -0.00355 0.00009 -0.00345 -3.11418 D15 -3.11706 -0.00001 -0.00237 -0.00075 -0.00312 -3.12018 D16 0.05329 0.00004 -0.00402 -0.00008 -0.00409 0.04919 D17 -1.46600 -0.00002 0.01301 0.00655 0.01956 -1.44644 D18 0.57656 0.00003 0.01160 0.00669 0.01830 0.59485 D19 2.72204 0.00004 0.01142 0.00609 0.01752 2.73956 D20 1.65341 -0.00002 0.01349 0.00673 0.02021 1.67363 D21 -2.58721 0.00003 0.01207 0.00686 0.01895 -2.56827 D22 -0.44173 0.00004 0.01190 0.00626 0.01817 -0.42355 D23 0.00255 -0.00002 0.00150 -0.00065 0.00084 0.00339 D24 -3.13764 0.00003 0.00051 0.00068 0.00119 -3.13645 D25 3.11739 -0.00006 0.00302 -0.00127 0.00173 3.11912 D26 -0.02280 -0.00001 0.00203 0.00006 0.00208 -0.02072 D27 -2.22904 0.00003 -0.00651 -0.00479 -0.01129 -2.24033 D28 1.92529 -0.00003 -0.00609 -0.00549 -0.01159 1.91370 D29 -0.20563 0.00001 -0.00656 -0.00592 -0.01248 -0.21811 D30 0.94056 0.00008 -0.00811 -0.00413 -0.01223 0.92833 D31 -1.18830 0.00002 -0.00770 -0.00483 -0.01253 -1.20083 D32 2.96397 0.00006 -0.00816 -0.00527 -0.01342 2.95055 D33 -0.00547 0.00003 -0.00015 0.00120 0.00105 -0.00442 D34 3.13906 0.00003 -0.00028 0.00108 0.00080 3.13986 D35 3.13472 -0.00002 0.00084 -0.00013 0.00071 3.13543 D36 -0.00393 -0.00002 0.00070 -0.00025 0.00045 -0.00348 D37 0.82056 0.00000 0.00795 0.00525 0.01318 0.83374 D38 2.93744 -0.00001 0.00819 0.00463 0.01281 2.95025 D39 -1.33544 -0.00001 0.00770 0.00473 0.01243 -1.32301 D40 0.83009 0.00001 -0.00934 -0.00579 -0.01514 0.81496 D41 -1.14729 -0.00014 -0.00918 -0.00666 -0.01584 -1.16314 D42 -1.28589 0.00003 -0.01054 -0.00668 -0.01722 -1.30311 D43 3.01991 -0.00012 -0.01039 -0.00755 -0.01792 3.00198 D44 2.99818 0.00000 -0.00973 -0.00658 -0.01632 2.98186 D45 1.02080 -0.00014 -0.00958 -0.00745 -0.01703 1.00377 D46 -1.06671 -0.00004 -0.00016 0.00002 -0.00011 -1.06682 D47 0.88452 -0.00017 -0.00055 -0.00035 -0.00090 0.88362 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.044991 0.001800 NO RMS Displacement 0.010171 0.001200 NO Predicted change in Energy=-3.181079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.883101 -1.023530 0.179388 2 6 0 -1.620837 -1.392193 0.640958 3 6 0 -0.531837 -0.503392 0.550351 4 6 0 -0.728783 0.767731 -0.015400 5 6 0 -2.005838 1.128925 -0.480247 6 6 0 -3.077997 0.243641 -0.382880 7 1 0 -3.716150 -1.720682 0.253707 8 1 0 -1.474818 -2.380249 1.074489 9 1 0 -2.160424 2.112299 -0.923871 10 1 0 -4.062161 0.535060 -0.744666 11 6 0 0.368308 1.782722 -0.193299 12 1 0 0.089390 2.770593 0.231779 13 1 0 0.616026 1.902084 -1.270775 14 6 0 0.783664 -0.951528 1.089844 15 1 0 0.813706 -0.781381 2.186002 16 1 0 0.923896 -2.040712 0.943131 17 8 0 1.578401 1.486408 0.501664 18 16 0 2.205550 -0.075101 0.361178 19 8 0 2.285213 -0.449895 -1.051595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393653 0.000000 3 C 2.436514 1.408580 0.000000 4 C 2.808495 2.427311 1.405211 0.000000 5 C 2.416148 2.785922 2.428841 1.406205 0.000000 6 C 1.399948 2.418164 2.812812 2.434855 1.393819 7 H 1.088814 2.155970 3.421936 3.897305 3.403545 8 H 2.150617 1.088818 2.164838 3.413826 3.874724 9 H 3.401892 3.875734 3.415768 2.163973 1.089828 10 H 2.161772 3.405043 3.901107 3.420142 2.156631 11 C 4.311102 3.838329 2.567020 1.505145 2.479185 12 H 4.820147 4.518970 3.347594 2.177604 2.755365 13 H 4.786030 4.417075 3.228066 2.161304 2.845502 14 C 3.778793 2.485420 1.490778 2.542619 3.817694 15 H 4.213255 2.947415 2.136146 3.102449 4.325272 16 H 4.013874 2.643398 2.153320 3.396687 4.544881 17 O 5.129195 4.305911 2.900823 2.471224 3.733458 18 S 5.179472 4.056383 2.777139 3.076115 4.460208 19 O 5.343767 4.360033 3.241120 3.411815 4.607844 6 7 8 9 10 6 C 0.000000 7 H 2.161261 0.000000 8 H 3.402780 2.476345 0.000000 9 H 2.150928 4.301014 4.964523 0.000000 10 H 1.088298 2.490952 4.301476 2.477176 0.000000 11 C 3.779117 5.399671 4.725963 2.652705 4.635700 12 H 4.098247 5.886779 5.448677 2.613531 4.815229 13 H 4.145431 5.849465 5.311334 2.805924 4.902141 14 C 4.302298 4.641018 2.672493 4.702099 5.390490 15 H 4.774430 5.013546 3.004860 5.185571 5.839170 16 H 4.794969 4.701888 2.426183 5.499657 5.860377 17 O 4.899890 6.195093 4.959970 4.050025 5.854429 18 S 5.345193 6.147033 4.400866 5.049534 6.393698 19 O 5.449054 6.271768 4.731208 5.132723 6.430668 11 12 13 14 15 11 C 0.000000 12 H 1.111025 0.000000 13 H 1.112010 1.813649 0.000000 14 C 3.048786 3.882328 3.707253 0.000000 15 H 3.526198 4.118268 4.380568 1.109691 0.000000 16 H 4.027257 4.934681 4.532307 1.107932 1.772791 17 O 1.426569 1.984722 2.059246 2.630797 2.926537 18 S 2.671031 3.548640 3.016474 1.822316 2.401259 19 O 3.065252 4.103684 2.892409 2.663089 3.571729 16 17 18 19 16 H 0.000000 17 O 3.614394 0.000000 18 S 2.417630 1.688597 0.000000 19 O 2.891853 2.580981 1.463811 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 2.955016 -0.860255 0.131402 2 6 0 1.716321 -1.443448 -0.128963 3 6 0 0.557677 -0.651699 -0.250527 4 6 0 0.660530 0.742080 -0.104186 5 6 0 1.914698 1.320260 0.160740 6 6 0 3.056067 0.528562 0.275725 7 1 0 3.842684 -1.483822 0.224806 8 1 0 1.643594 -2.524433 -0.237163 9 1 0 1.996657 2.400494 0.279494 10 1 0 4.021567 0.987625 0.479350 11 6 0 -0.514512 1.679618 -0.180081 12 1 0 -0.334714 2.509393 -0.896684 13 1 0 -0.739786 2.102076 0.823587 14 6 0 -0.729455 -1.337966 -0.558344 15 1 0 -0.806367 -1.511509 -1.651679 16 1 0 -0.770583 -2.338339 -0.083923 17 8 0 -1.714385 1.098093 -0.687263 18 16 0 -2.199730 -0.388632 -0.050514 19 8 0 -2.205041 -0.321378 1.411742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432829 0.7384966 0.6172685 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 343.1895323900 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001018 0.000677 0.000158 Ang= 0.14 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) = -0.780043316370E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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 0.000167983 0.000027526 -0.000028143 2 6 -0.000114024 0.000073204 -0.000048743 3 6 0.000206453 0.000144837 -0.000030568 4 6 -0.000036030 -0.000290246 0.000336924 5 6 -0.000062943 -0.000091279 0.000035692 6 6 0.000121292 -0.000012541 0.000020642 7 1 0.000018079 0.000020339 0.000011697 8 1 -0.000003933 0.000016153 0.000002224 9 1 0.000009715 -0.000010422 -0.000005247 10 1 0.000027664 -0.000010879 -0.000004488 11 6 -0.000195417 0.000235313 -0.000398995 12 1 -0.000039013 0.000055952 0.000054717 13 1 0.000026804 0.000013650 -0.000043095 14 6 -0.000401743 -0.000180815 -0.000015987 15 1 0.000049621 0.000023198 -0.000004787 16 1 -0.000018920 0.000029566 -0.000075261 17 8 0.000291578 -0.000357112 0.000213364 18 16 -0.000034765 0.000469737 -0.000060790 19 8 -0.000012399 -0.000156181 0.000040846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469737 RMS 0.000152323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320951 RMS 0.000077542 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= -5.37D-06 DEPred=-3.18D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 1.2413D+00 2.1850D-01 Trust test= 1.69D+00 RLast= 7.28D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00295 0.01428 0.01614 0.01771 Eigenvalues --- 0.01975 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02549 0.04407 0.05533 0.05988 0.06769 Eigenvalues --- 0.07153 0.10295 0.10954 0.11892 0.12169 Eigenvalues --- 0.14063 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19544 0.21648 0.22001 0.22599 0.22911 Eigenvalues --- 0.24479 0.24734 0.31816 0.32366 0.32825 Eigenvalues --- 0.32853 0.33219 0.34379 0.34871 0.34932 Eigenvalues --- 0.35001 0.35035 0.37801 0.40467 0.41564 Eigenvalues --- 0.43823 0.45018 0.45851 0.46528 0.65096 Eigenvalues --- 0.91597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14227899D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19253 -0.92413 -0.87857 0.63481 -0.02463 Iteration 1 RMS(Cart)= 0.01027619 RMS(Int)= 0.00006446 Iteration 2 RMS(Cart)= 0.00007935 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00021 -0.00020 -0.00019 -0.00039 2.63323 R2 2.64552 -0.00013 -0.00024 0.00005 -0.00019 2.64533 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66183 -0.00008 0.00006 0.00030 0.00036 2.66219 R5 2.05757 -0.00001 0.00000 0.00002 0.00003 2.05759 R6 2.65546 -0.00020 -0.00032 -0.00018 -0.00050 2.65496 R7 2.81716 -0.00032 -0.00058 0.00014 -0.00044 2.81672 R8 2.65734 -0.00007 -0.00003 -0.00001 -0.00004 2.65730 R9 2.84431 0.00011 0.00010 -0.00005 0.00005 2.84436 R10 2.63394 -0.00017 -0.00009 -0.00024 -0.00033 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05658 -0.00003 0.00000 -0.00006 -0.00006 2.05653 R13 2.09953 0.00008 0.00027 -0.00010 0.00017 2.09971 R14 2.10140 0.00005 0.00014 -0.00018 -0.00003 2.10136 R15 2.69583 0.00030 0.00068 0.00022 0.00089 2.69672 R16 2.09701 0.00000 -0.00008 -0.00004 -0.00012 2.09689 R17 2.09369 -0.00002 0.00031 0.00011 0.00042 2.09411 R18 3.44368 0.00010 0.00035 0.00045 0.00080 3.44448 R19 3.19099 -0.00021 -0.00140 -0.00030 -0.00170 3.18929 R20 2.76620 0.00000 0.00052 -0.00008 0.00044 2.76664 A1 2.09272 0.00000 -0.00007 0.00002 -0.00005 2.09268 A2 2.09553 0.00000 -0.00009 0.00006 -0.00003 2.09550 A3 2.09492 0.00000 0.00016 -0.00008 0.00008 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00034 0.00007 -0.00028 2.08650 A6 2.08809 0.00000 0.00002 -0.00007 -0.00006 2.08803 A7 2.08096 0.00000 -0.00028 -0.00017 -0.00046 2.08050 A8 2.05925 -0.00009 -0.00208 0.00005 -0.00205 2.05720 A9 2.14277 0.00009 0.00240 0.00012 0.00253 2.14531 A10 2.08601 -0.00002 -0.00002 0.00016 0.00015 2.08615 A11 2.15967 0.00012 -0.00005 0.00018 0.00016 2.15984 A12 2.03719 -0.00010 0.00001 -0.00035 -0.00034 2.03685 A13 2.10871 0.00000 0.00025 -0.00004 0.00021 2.10891 A14 2.08880 -0.00001 -0.00006 -0.00009 -0.00015 2.08864 A15 2.08568 0.00000 -0.00019 0.00014 -0.00005 2.08563 A16 2.08964 0.00000 -0.00020 0.00002 -0.00018 2.08947 A17 2.09646 0.00000 0.00024 -0.00008 0.00016 2.09663 A18 2.09708 0.00000 -0.00004 0.00005 0.00001 2.09709 A19 1.95130 0.00002 0.00063 -0.00016 0.00046 1.95177 A20 1.92760 0.00006 0.00148 -0.00023 0.00124 1.92884 A21 2.00495 -0.00020 -0.00272 -0.00036 -0.00306 2.00188 A22 1.90837 0.00000 -0.00031 0.00039 0.00009 1.90846 A23 1.78365 0.00008 -0.00008 0.00004 -0.00004 1.78361 A24 1.88111 0.00004 0.00092 0.00039 0.00131 1.88242 A25 1.91269 0.00003 0.00097 -0.00011 0.00086 1.91355 A26 1.93830 0.00001 -0.00191 0.00003 -0.00190 1.93640 A27 1.98149 -0.00005 0.00226 0.00029 0.00257 1.98407 A28 1.85263 0.00003 0.00025 0.00025 0.00051 1.85314 A29 1.87561 -0.00003 -0.00054 -0.00003 -0.00059 1.87502 A30 1.89768 0.00002 -0.00112 -0.00043 -0.00155 1.89613 A31 2.05623 -0.00002 -0.00018 -0.00033 -0.00049 2.05574 A32 1.69278 0.00006 0.00265 0.00048 0.00313 1.69592 A33 1.88099 -0.00015 -0.00218 -0.00056 -0.00274 1.87825 A34 1.91482 0.00010 0.00139 -0.00015 0.00125 1.91607 D1 0.00060 -0.00001 -0.00064 -0.00007 -0.00071 -0.00011 D2 -3.13833 0.00000 -0.00020 -0.00021 -0.00042 -3.13875 D3 3.13970 0.00000 -0.00020 -0.00016 -0.00036 3.13933 D4 0.00076 0.00001 0.00023 -0.00030 -0.00007 0.00069 D5 0.00240 0.00000 -0.00115 0.00025 -0.00090 0.00150 D6 3.14131 0.00000 -0.00099 0.00005 -0.00094 3.14037 D7 -3.13669 -0.00001 -0.00159 0.00034 -0.00125 -3.13794 D8 0.00222 -0.00001 -0.00142 0.00014 -0.00129 0.00093 D9 -0.00161 0.00001 0.00249 -0.00029 0.00219 0.00058 D10 3.11924 0.00002 0.00424 -0.00067 0.00356 3.12280 D11 3.13732 0.00001 0.00205 -0.00015 0.00190 3.13922 D12 -0.02501 0.00001 0.00380 -0.00053 0.00326 -0.02175 D13 -0.00037 0.00000 -0.00253 0.00047 -0.00205 -0.00242 D14 -3.11418 0.00005 -0.00122 0.00070 -0.00052 -3.11470 D15 -3.12018 -0.00001 -0.00430 0.00088 -0.00343 -3.12361 D16 0.04919 0.00004 -0.00299 0.00110 -0.00190 0.04730 D17 -1.44644 -0.00003 0.01623 0.00217 0.01840 -1.42804 D18 0.59485 0.00003 0.01601 0.00242 0.01843 0.61328 D19 2.73956 0.00002 0.01473 0.00209 0.01682 2.75639 D20 1.67363 -0.00003 0.01800 0.00177 0.01978 1.69341 D21 -2.56827 0.00003 0.01778 0.00202 0.01980 -2.54846 D22 -0.42355 0.00002 0.01650 0.00169 0.01820 -0.40535 D23 0.00339 -0.00001 0.00077 -0.00030 0.00047 0.00386 D24 -3.13645 0.00002 0.00157 -0.00061 0.00096 -3.13550 D25 3.11912 -0.00006 -0.00043 -0.00050 -0.00095 3.11817 D26 -0.02072 -0.00003 0.00036 -0.00081 -0.00046 -0.02118 D27 -2.24033 0.00001 -0.00974 -0.00286 -0.01260 -2.25294 D28 1.91370 -0.00005 -0.01082 -0.00309 -0.01391 1.89979 D29 -0.21811 -0.00001 -0.01121 -0.00316 -0.01438 -0.23248 D30 0.92833 0.00006 -0.00847 -0.00265 -0.01112 0.91721 D31 -1.20083 0.00000 -0.00955 -0.00288 -0.01243 -1.21326 D32 2.95055 0.00004 -0.00994 -0.00295 -0.01289 2.93766 D33 -0.00442 0.00001 0.00109 -0.00006 0.00102 -0.00339 D34 3.13986 0.00002 0.00092 0.00014 0.00106 3.14092 D35 3.13543 -0.00002 0.00029 0.00025 0.00054 3.13597 D36 -0.00348 -0.00001 0.00013 0.00045 0.00058 -0.00290 D37 0.83374 -0.00002 0.01080 0.00229 0.01307 0.84681 D38 2.95025 -0.00005 0.01006 0.00193 0.01198 2.96223 D39 -1.32301 0.00000 0.01004 0.00254 0.01257 -1.31044 D40 0.81496 0.00001 -0.01468 -0.00199 -0.01666 0.79829 D41 -1.16314 -0.00009 -0.01666 -0.00187 -0.01853 -1.18166 D42 -1.30311 0.00002 -0.01697 -0.00201 -0.01897 -1.32208 D43 3.00198 -0.00007 -0.01895 -0.00189 -0.02083 2.98115 D44 2.98186 0.00000 -0.01642 -0.00207 -0.01849 2.96337 D45 1.00377 -0.00010 -0.01840 -0.00196 -0.02035 0.98341 D46 -1.06682 -0.00001 0.00106 0.00013 0.00117 -1.06565 D47 0.88362 -0.00012 0.00019 -0.00031 -0.00013 0.88349 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.046595 0.001800 NO RMS Displacement 0.010277 0.001200 NO Predicted change in Energy=-2.009064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884919 -1.021400 0.184218 2 6 0 -1.622306 -1.389995 0.644265 3 6 0 -0.532232 -0.502643 0.549480 4 6 0 -0.729809 0.767915 -0.016662 5 6 0 -2.007411 1.129168 -0.479898 6 6 0 -3.079824 0.244740 -0.380113 7 1 0 -3.718358 -1.717716 0.261623 8 1 0 -1.476603 -2.377243 1.079773 9 1 0 -2.162009 2.112040 -0.924682 10 1 0 -4.064097 0.536011 -0.741625 11 6 0 0.367384 1.782107 -0.198650 12 1 0 0.085667 2.774213 0.214801 13 1 0 0.622893 1.890819 -1.275416 14 6 0 0.783320 -0.955438 1.084296 15 1 0 0.811164 -0.804184 2.183213 16 1 0 0.925696 -2.041825 0.918474 17 8 0 1.571656 1.491348 0.509614 18 16 0 2.207337 -0.066208 0.374489 19 8 0 2.304659 -0.440911 -1.037441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393448 0.000000 3 C 2.436732 1.408772 0.000000 4 C 2.808292 2.426922 1.404946 0.000000 5 C 2.415784 2.785359 2.428699 1.406185 0.000000 6 C 1.399846 2.417864 2.812997 2.434827 1.393643 7 H 1.088793 2.155749 3.422085 3.897081 3.403226 8 H 2.150275 1.088832 2.164988 3.413487 3.874176 9 H 3.401574 3.875193 3.415537 2.163878 1.089849 10 H 2.161753 3.404781 3.901260 3.420063 2.156454 11 C 4.310883 3.838177 2.566923 1.505170 2.478927 12 H 4.819958 4.521309 3.351357 2.178027 2.751318 13 H 4.787097 4.414729 3.223852 2.162215 2.851571 14 C 3.777627 2.483848 1.490546 2.543936 3.818436 15 H 4.207635 2.938250 2.136521 3.112160 4.332940 16 H 4.012628 2.644312 2.151927 3.392612 4.540237 17 O 5.126484 4.303679 2.898954 2.469222 3.730955 18 S 5.184560 4.060955 2.779628 3.078243 4.463518 19 O 5.362941 4.376065 3.251165 3.422169 4.622763 6 7 8 9 10 6 C 0.000000 7 H 2.161200 0.000000 8 H 3.402408 2.475846 0.000000 9 H 2.150755 4.300765 4.963998 0.000000 10 H 1.088266 2.491050 4.301124 2.476957 0.000000 11 C 3.778845 5.399436 4.725976 2.652132 4.635256 12 H 4.095423 5.886444 5.452188 2.605559 4.810908 13 H 4.149850 5.850682 5.307650 2.815605 4.907985 14 C 4.302185 4.639285 2.669982 4.703230 5.390349 15 H 4.776051 5.004360 2.987637 5.196453 5.841145 16 H 4.791544 4.701462 2.430960 5.494155 5.856552 17 O 4.897133 6.192241 4.958120 4.047556 5.851493 18 S 5.349783 6.152567 4.405646 5.052107 6.398379 19 O 5.467618 6.292419 4.746569 5.146007 6.450034 11 12 13 14 15 11 C 0.000000 12 H 1.111116 0.000000 13 H 1.111993 1.813765 0.000000 14 C 3.051738 3.892689 3.700697 0.000000 15 H 3.543884 4.148001 4.388690 1.109627 0.000000 16 H 4.022702 4.939131 4.513372 1.108154 1.773256 17 O 1.427042 1.985150 2.060597 2.634102 2.940875 18 S 2.670240 3.548940 3.010416 1.822740 2.401123 19 O 3.065683 4.102323 2.884776 2.661010 3.568627 16 17 18 19 16 H 0.000000 17 O 3.614933 0.000000 18 S 2.416937 1.687700 0.000000 19 O 2.879247 2.581529 1.464041 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 2.957949 -0.860072 0.128970 2 6 0 1.718791 -1.443481 -0.127584 3 6 0 0.559037 -0.652370 -0.244854 4 6 0 0.662444 0.741320 -0.100607 5 6 0 1.917263 1.319836 0.160368 6 6 0 3.059025 0.528673 0.272976 7 1 0 3.846068 -1.483408 0.219332 8 1 0 1.646360 -2.524487 -0.235916 9 1 0 1.999214 2.400175 0.278358 10 1 0 4.024759 0.988084 0.474529 11 6 0 -0.512782 1.678960 -0.172786 12 1 0 -0.331148 2.515268 -0.881430 13 1 0 -0.743927 2.092263 0.833335 14 6 0 -0.727781 -1.342451 -0.544211 15 1 0 -0.802074 -1.536581 -1.634195 16 1 0 -0.769993 -2.333648 -0.050499 17 8 0 -1.708164 1.097920 -0.692308 18 16 0 -2.201523 -0.386278 -0.058207 19 8 0 -2.222907 -0.317883 1.404079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481734 0.7370885 0.6158210 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 343.1298298455 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 0.000680 0.000227 Ang= 0.11 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) = -0.780079842166E-01 A.U. after 14 cycles NFock= 13 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 0.000071217 -0.000059694 0.000044935 2 6 -0.000085314 0.000006013 -0.000020374 3 6 0.000059896 0.000037001 -0.000019605 4 6 0.000064058 -0.000146533 0.000099542 5 6 -0.000097184 0.000021496 -0.000024235 6 6 0.000023756 0.000070745 -0.000033709 7 1 -0.000004980 0.000003439 -0.000005322 8 1 0.000018436 0.000003254 -0.000006237 9 1 0.000004500 0.000002141 0.000006674 10 1 -0.000003573 -0.000007163 0.000006936 11 6 -0.000007178 0.000095795 -0.000085383 12 1 -0.000002765 -0.000012554 0.000016854 13 1 0.000008026 -0.000028250 0.000022551 14 6 -0.000102613 -0.000033137 0.000035792 15 1 -0.000006571 0.000014411 -0.000015102 16 1 0.000013427 0.000014484 -0.000021445 17 8 0.000072537 -0.000103444 -0.000002726 18 16 -0.000014822 0.000122423 -0.000070757 19 8 -0.000010850 -0.000000428 0.000071611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146533 RMS 0.000051478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107214 RMS 0.000023179 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= -3.65D-06 DEPred=-2.01D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 1.2413D+00 2.2944D-01 Trust test= 1.82D+00 RLast= 7.65D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00293 0.01440 0.01614 0.01745 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02476 0.04289 0.05184 0.05977 0.06758 Eigenvalues --- 0.07140 0.10250 0.10952 0.11657 0.12079 Eigenvalues --- 0.13700 0.16001 0.16003 0.16014 0.16025 Eigenvalues --- 0.19548 0.21388 0.22001 0.22562 0.22767 Eigenvalues --- 0.23914 0.24690 0.31249 0.32343 0.32785 Eigenvalues --- 0.32807 0.33217 0.34375 0.34870 0.34929 Eigenvalues --- 0.35000 0.35034 0.37478 0.38634 0.41736 Eigenvalues --- 0.43263 0.45167 0.45851 0.46647 0.58141 Eigenvalues --- 0.91815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00076852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37610 -0.65605 0.10808 0.37167 -0.19980 Iteration 1 RMS(Cart)= 0.00111501 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 -0.00008 -0.00010 -0.00018 2.63306 R2 2.64533 0.00005 0.00002 0.00014 0.00016 2.64549 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66219 0.00001 0.00016 -0.00006 0.00010 2.66229 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65496 -0.00007 -0.00010 -0.00012 -0.00023 2.65474 R7 2.81672 -0.00007 -0.00010 -0.00013 -0.00024 2.81648 R8 2.65730 0.00007 0.00005 0.00020 0.00025 2.65755 R9 2.84436 0.00005 0.00009 0.00009 0.00018 2.84454 R10 2.63360 -0.00004 -0.00007 -0.00004 -0.00012 2.63349 R11 2.05952 0.00000 -0.00001 0.00001 0.00000 2.05952 R12 2.05653 0.00000 -0.00002 0.00002 0.00000 2.05652 R13 2.09971 0.00000 0.00000 -0.00002 -0.00002 2.09968 R14 2.10136 -0.00002 -0.00005 -0.00008 -0.00012 2.10124 R15 2.69672 0.00002 0.00023 -0.00010 0.00014 2.69686 R16 2.09689 -0.00001 0.00001 -0.00008 -0.00007 2.09682 R17 2.09411 -0.00001 0.00004 -0.00004 0.00000 2.09411 R18 3.44448 0.00004 0.00023 0.00008 0.00031 3.44479 R19 3.18929 -0.00011 -0.00016 -0.00032 -0.00048 3.18881 R20 2.76664 -0.00007 -0.00002 -0.00004 -0.00006 2.76658 A1 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A2 2.09550 0.00001 0.00001 0.00004 0.00005 2.09556 A3 2.09500 -0.00001 -0.00001 -0.00006 -0.00008 2.09493 A4 2.10865 0.00001 0.00003 0.00001 0.00004 2.10870 A5 2.08650 0.00002 -0.00001 0.00013 0.00012 2.08662 A6 2.08803 -0.00002 -0.00003 -0.00014 -0.00017 2.08786 A7 2.08050 0.00000 -0.00008 0.00003 -0.00005 2.08046 A8 2.05720 0.00000 -0.00012 -0.00002 -0.00015 2.05705 A9 2.14531 -0.00001 0.00020 -0.00001 0.00019 2.14550 A10 2.08615 0.00001 0.00004 0.00002 0.00007 2.08622 A11 2.15984 0.00003 0.00016 0.00001 0.00017 2.16001 A12 2.03685 -0.00003 -0.00021 -0.00003 -0.00025 2.03660 A13 2.10891 -0.00002 0.00001 -0.00007 -0.00005 2.10886 A14 2.08864 0.00000 -0.00004 0.00002 -0.00003 2.08862 A15 2.08563 0.00001 0.00003 0.00005 0.00008 2.08571 A16 2.08947 -0.00001 -0.00001 -0.00003 -0.00003 2.08943 A17 2.09663 -0.00001 -0.00001 -0.00006 -0.00006 2.09656 A18 2.09709 0.00001 0.00001 0.00008 0.00010 2.09719 A19 1.95177 0.00000 -0.00007 0.00012 0.00005 1.95182 A20 1.92884 0.00000 0.00008 -0.00004 0.00004 1.92888 A21 2.00188 -0.00002 -0.00034 0.00001 -0.00033 2.00155 A22 1.90846 0.00002 0.00021 0.00017 0.00038 1.90884 A23 1.78361 0.00001 -0.00001 -0.00004 -0.00006 1.78355 A24 1.88242 0.00000 0.00015 -0.00021 -0.00005 1.88237 A25 1.91355 -0.00001 0.00012 -0.00010 0.00002 1.91357 A26 1.93640 0.00001 -0.00010 0.00002 -0.00008 1.93632 A27 1.98407 0.00000 0.00013 0.00005 0.00017 1.98424 A28 1.85314 0.00001 0.00020 0.00010 0.00030 1.85344 A29 1.87502 0.00000 -0.00013 0.00012 0.00000 1.87502 A30 1.89613 -0.00001 -0.00022 -0.00018 -0.00040 1.89573 A31 2.05574 -0.00001 -0.00004 0.00006 0.00002 2.05576 A32 1.69592 0.00002 0.00043 0.00011 0.00055 1.69646 A33 1.87825 -0.00003 -0.00039 -0.00008 -0.00046 1.87778 A34 1.91607 0.00001 0.00013 0.00009 0.00022 1.91629 D1 -0.00011 0.00000 -0.00016 0.00002 -0.00014 -0.00025 D2 -3.13875 0.00000 -0.00008 0.00003 -0.00005 -3.13880 D3 3.13933 0.00000 -0.00013 0.00005 -0.00008 3.13925 D4 0.00069 0.00000 -0.00005 0.00005 0.00000 0.00069 D5 0.00150 0.00000 0.00005 0.00008 0.00013 0.00163 D6 3.14037 0.00000 -0.00001 0.00019 0.00018 3.14055 D7 -3.13794 0.00000 0.00002 0.00005 0.00007 -3.13787 D8 0.00093 0.00000 -0.00004 0.00017 0.00012 0.00105 D9 0.00058 -0.00001 0.00007 -0.00015 -0.00008 0.00050 D10 3.12280 -0.00001 0.00006 -0.00031 -0.00025 3.12255 D11 3.13922 -0.00001 -0.00002 -0.00015 -0.00017 3.13906 D12 -0.02175 -0.00001 -0.00002 -0.00031 -0.00034 -0.02208 D13 -0.00242 0.00001 0.00014 0.00017 0.00031 -0.00212 D14 -3.11470 0.00002 0.00059 0.00010 0.00069 -3.11401 D15 -3.12361 0.00001 0.00015 0.00034 0.00049 -3.12312 D16 0.04730 0.00002 0.00060 0.00027 0.00087 0.04817 D17 -1.42804 0.00000 0.00116 0.00033 0.00149 -1.42655 D18 0.61328 0.00002 0.00142 0.00040 0.00182 0.61510 D19 2.75639 0.00000 0.00115 0.00021 0.00136 2.75775 D20 1.69341 0.00000 0.00115 0.00016 0.00131 1.69472 D21 -2.54846 0.00001 0.00141 0.00024 0.00164 -2.54682 D22 -0.40535 0.00000 0.00114 0.00005 0.00118 -0.40417 D23 0.00386 -0.00001 -0.00025 -0.00007 -0.00032 0.00354 D24 -3.13550 0.00000 -0.00010 -0.00021 -0.00032 -3.13581 D25 3.11817 -0.00001 -0.00067 -0.00001 -0.00067 3.11750 D26 -0.02118 -0.00001 -0.00053 -0.00015 -0.00067 -0.02185 D27 -2.25294 0.00000 -0.00141 -0.00030 -0.00171 -2.25465 D28 1.89979 -0.00002 -0.00169 -0.00057 -0.00226 1.89752 D29 -0.23248 0.00000 -0.00170 -0.00027 -0.00197 -0.23445 D30 0.91721 0.00001 -0.00097 -0.00037 -0.00134 0.91587 D31 -1.21326 -0.00001 -0.00125 -0.00064 -0.00189 -1.21515 D32 2.93766 0.00001 -0.00126 -0.00034 -0.00160 2.93606 D33 -0.00339 0.00000 0.00015 -0.00005 0.00010 -0.00329 D34 3.14092 0.00000 0.00022 -0.00017 0.00005 3.14097 D35 3.13597 0.00000 0.00001 0.00008 0.00010 3.13607 D36 -0.00290 0.00000 0.00008 -0.00003 0.00005 -0.00285 D37 0.84681 -0.00001 0.00101 0.00002 0.00104 0.84785 D38 2.96223 -0.00002 0.00074 0.00014 0.00088 2.96311 D39 -1.31044 0.00001 0.00103 0.00023 0.00126 -1.30918 D40 0.79829 0.00001 -0.00142 -0.00022 -0.00164 0.79665 D41 -1.18166 -0.00001 -0.00163 -0.00034 -0.00197 -1.18364 D42 -1.32208 0.00001 -0.00157 -0.00021 -0.00178 -1.32386 D43 2.98115 0.00000 -0.00178 -0.00033 -0.00211 2.97904 D44 2.96337 0.00001 -0.00163 -0.00030 -0.00193 2.96144 D45 0.98341 -0.00001 -0.00184 -0.00042 -0.00226 0.98115 D46 -1.06565 0.00001 0.00035 0.00022 0.00058 -1.06507 D47 0.88349 -0.00001 0.00016 0.00021 0.00037 0.88386 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004361 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-1.328132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884999 -1.021342 0.184413 2 6 0 -1.622379 -1.390000 0.644101 3 6 0 -0.532242 -0.502647 0.549270 4 6 0 -0.729892 0.767867 -0.016649 5 6 0 -2.007738 1.129426 -0.479370 6 6 0 -3.080096 0.245032 -0.379540 7 1 0 -3.718447 -1.717660 0.261772 8 1 0 -1.476444 -2.377327 1.079348 9 1 0 -2.162377 2.112483 -0.923733 10 1 0 -4.064512 0.536353 -0.740616 11 6 0 0.367340 1.781983 -0.199597 12 1 0 0.085466 2.774597 0.212493 13 1 0 0.623572 1.888961 -1.276297 14 6 0 0.783113 -0.955630 1.084056 15 1 0 0.810402 -0.805853 2.183151 16 1 0 0.926043 -2.041681 0.916499 17 8 0 1.571169 1.491982 0.509877 18 16 0 2.207472 -0.065157 0.376074 19 8 0 2.306755 -0.440587 -1.035493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408825 0.000000 4 C 2.808235 2.426833 1.404826 0.000000 5 C 2.415781 2.785354 2.428756 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 1.088797 2.155699 3.422107 3.897029 3.403192 8 H 2.150263 1.088830 2.164930 3.413326 3.874170 9 H 3.401621 3.875189 3.415550 2.163979 1.089849 10 H 2.161792 3.404746 3.901315 3.420149 2.156456 11 C 4.310894 3.838266 2.567019 1.505264 2.478932 12 H 4.820125 4.521823 3.351912 2.178136 2.750775 13 H 4.786816 4.414047 3.223103 2.162274 2.852329 14 C 3.777397 2.483673 1.490419 2.543851 3.818457 15 H 4.206826 2.937402 2.136398 3.112591 4.333157 16 H 4.012615 2.644493 2.151761 3.392115 4.539982 17 O 5.126418 4.303788 2.899041 2.469099 3.730769 18 S 5.185006 4.061380 2.779825 3.078354 4.463946 19 O 5.364677 4.377272 3.251957 3.423394 4.624831 6 7 8 9 10 6 C 0.000000 7 H 2.161234 0.000000 8 H 3.402472 2.475918 0.000000 9 H 2.150750 4.300788 4.963993 0.000000 10 H 1.088265 2.491008 4.301151 2.477061 0.000000 11 C 3.778811 5.399447 4.726002 2.651994 4.635257 12 H 4.095117 5.886642 5.452826 2.604266 4.810454 13 H 4.150161 5.850343 5.306632 2.817051 4.908629 14 C 4.302102 4.639061 2.669614 4.703238 5.390261 15 H 4.775743 5.003356 2.986231 5.196810 5.840781 16 H 4.791442 4.701590 2.431279 5.493802 5.856443 17 O 4.896959 6.192205 4.958205 4.047175 5.851313 18 S 5.350284 6.153077 4.405900 5.052444 6.398952 19 O 5.469781 6.294194 4.747221 5.148183 6.452473 11 12 13 14 15 11 C 0.000000 12 H 1.111104 0.000000 13 H 1.111927 1.813947 0.000000 14 C 3.052075 3.893704 3.699786 0.000000 15 H 3.545517 4.150741 4.389158 1.109590 0.000000 16 H 4.022217 4.939507 4.511074 1.108156 1.773429 17 O 1.427115 1.985158 2.060570 2.634677 2.942561 18 S 2.670095 3.548784 3.009592 1.822904 2.401242 19 O 3.065920 4.102316 2.884074 2.660684 3.568215 16 17 18 19 16 H 0.000000 17 O 3.615011 0.000000 18 S 2.416768 1.687444 0.000000 19 O 2.877523 2.581487 1.464010 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 2.958156 -0.860196 0.128885 2 6 0 1.718972 -1.443557 -0.127134 3 6 0 0.559145 -0.652434 -0.244225 4 6 0 0.662646 0.741155 -0.100225 5 6 0 1.917701 1.319823 0.159979 6 6 0 3.059415 0.528672 0.272406 7 1 0 3.846295 -1.483520 0.219189 8 1 0 1.646306 -2.524577 -0.235149 9 1 0 1.999683 2.400215 0.277475 10 1 0 4.025301 0.988010 0.473385 11 6 0 -0.512590 1.679016 -0.171334 12 1 0 -0.330890 2.516218 -0.878887 13 1 0 -0.744173 2.090623 0.835310 14 6 0 -0.727502 -1.342671 -0.543325 15 1 0 -0.801262 -1.538241 -1.633050 16 1 0 -0.770181 -2.333048 -0.048005 17 8 0 -1.707704 1.098352 -0.692092 18 16 0 -2.201681 -0.385884 -0.059245 19 8 0 -2.224776 -0.318401 1.403027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487228 0.7369582 0.6156492 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 343.1240053885 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000068 0.000029 Ang= -0.01 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) = -0.780082172639E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 0.000028054 -0.000029709 0.000024651 2 6 -0.000066730 -0.000015631 -0.000011181 3 6 0.000011037 0.000048062 -0.000021350 4 6 0.000020054 -0.000021054 0.000010756 5 6 -0.000039691 -0.000005439 -0.000003397 6 6 0.000026203 0.000046338 -0.000014754 7 1 -0.000004802 0.000003913 -0.000005708 8 1 0.000007695 -0.000003228 -0.000002176 9 1 0.000007292 -0.000004087 0.000005249 10 1 -0.000001289 -0.000006255 0.000005533 11 6 -0.000015560 0.000019653 -0.000002302 12 1 -0.000002628 -0.000012489 -0.000001195 13 1 -0.000004621 -0.000009972 0.000000287 14 6 0.000004497 -0.000009198 0.000022011 15 1 -0.000002654 0.000003596 -0.000004717 16 1 0.000011071 0.000001341 -0.000002203 17 8 0.000025173 -0.000051294 -0.000007843 18 16 0.000000174 0.000040158 -0.000013479 19 8 -0.000003274 0.000005296 0.000021817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066730 RMS 0.000020194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045850 RMS 0.000010342 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= -2.33D-07 DEPred=-1.33D-07 R= 1.75D+00 Trust test= 1.75D+00 RLast= 8.06D-03 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00282 0.01088 0.01612 0.01742 Eigenvalues --- 0.01983 0.02073 0.02118 0.02121 0.02132 Eigenvalues --- 0.02484 0.04328 0.05336 0.05990 0.06549 Eigenvalues --- 0.07006 0.10082 0.10901 0.11479 0.12060 Eigenvalues --- 0.12544 0.15819 0.16002 0.16003 0.16054 Eigenvalues --- 0.19638 0.21408 0.21993 0.22164 0.22613 Eigenvalues --- 0.23219 0.24587 0.29464 0.32230 0.32766 Eigenvalues --- 0.32933 0.33207 0.34274 0.34886 0.34934 Eigenvalues --- 0.35003 0.35047 0.37881 0.38445 0.42182 Eigenvalues --- 0.43097 0.44861 0.46145 0.46437 0.58467 Eigenvalues --- 0.90770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.20696109D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43712 -0.42211 -0.10827 0.12361 -0.03035 Iteration 1 RMS(Cart)= 0.00040352 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 -0.00010 -0.00002 -0.00012 2.63294 R2 2.64549 0.00002 0.00006 0.00005 0.00010 2.64559 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00004 0.00001 0.00015 0.00016 2.66245 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65474 -0.00002 -0.00010 -0.00002 -0.00013 2.65461 R7 2.81648 0.00003 -0.00008 0.00011 0.00003 2.81651 R8 2.65755 0.00001 0.00008 0.00000 0.00009 2.65764 R9 2.84454 -0.00001 0.00005 -0.00005 -0.00001 2.84453 R10 2.63349 -0.00003 -0.00008 -0.00004 -0.00012 2.63337 R11 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09968 -0.00001 -0.00002 -0.00003 -0.00005 2.09963 R14 2.10124 0.00000 -0.00007 0.00004 -0.00003 2.10121 R15 2.69686 0.00001 0.00003 0.00006 0.00010 2.69695 R16 2.09682 0.00000 -0.00003 -0.00001 -0.00004 2.09678 R17 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09410 R18 3.44479 0.00001 0.00012 0.00003 0.00015 3.44494 R19 3.18881 -0.00005 -0.00017 -0.00011 -0.00027 3.18853 R20 2.76658 -0.00002 -0.00004 0.00000 -0.00005 2.76653 A1 2.09270 0.00000 0.00002 -0.00001 0.00000 2.09270 A2 2.09556 0.00001 0.00002 0.00006 0.00009 2.09564 A3 2.09493 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 -0.00001 2.10869 A5 2.08662 0.00001 0.00007 0.00003 0.00010 2.08672 A6 2.08786 0.00000 -0.00008 -0.00001 -0.00009 2.08777 A7 2.08046 -0.00001 -0.00001 -0.00002 -0.00003 2.08043 A8 2.05705 0.00001 0.00001 0.00002 0.00003 2.05708 A9 2.14550 -0.00001 0.00000 0.00000 0.00000 2.14550 A10 2.08622 0.00001 0.00003 0.00001 0.00005 2.08627 A11 2.16001 0.00000 0.00008 0.00001 0.00008 2.16009 A12 2.03660 -0.00001 -0.00011 -0.00002 -0.00013 2.03647 A13 2.10886 0.00000 -0.00003 0.00001 -0.00002 2.10883 A14 2.08862 -0.00001 -0.00001 -0.00006 -0.00006 2.08855 A15 2.08571 0.00001 0.00004 0.00005 0.00009 2.08580 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09656 -0.00001 -0.00003 -0.00006 -0.00010 2.09647 A18 2.09719 0.00001 0.00004 0.00004 0.00008 2.09727 A19 1.95182 -0.00001 -0.00001 -0.00004 -0.00005 1.95177 A20 1.92888 -0.00001 -0.00005 -0.00004 -0.00009 1.92879 A21 2.00155 0.00000 -0.00003 0.00001 -0.00003 2.00152 A22 1.90884 0.00001 0.00018 0.00000 0.00018 1.90902 A23 1.78355 0.00000 0.00000 0.00000 0.00000 1.78355 A24 1.88237 0.00000 -0.00007 0.00008 0.00000 1.88237 A25 1.91357 -0.00001 -0.00003 -0.00001 -0.00004 1.91353 A26 1.93632 0.00001 0.00004 0.00006 0.00010 1.93642 A27 1.98424 0.00000 0.00000 0.00002 0.00002 1.98426 A28 1.85344 0.00000 0.00012 0.00000 0.00011 1.85355 A29 1.87502 0.00000 0.00002 -0.00002 0.00000 1.87502 A30 1.89573 -0.00001 -0.00014 -0.00005 -0.00020 1.89553 A31 2.05576 0.00001 0.00004 0.00014 0.00018 2.05595 A32 1.69646 0.00000 0.00015 0.00002 0.00016 1.69663 A33 1.87778 -0.00001 -0.00012 -0.00003 -0.00015 1.87763 A34 1.91629 0.00000 0.00004 0.00005 0.00009 1.91638 D1 -0.00025 0.00000 -0.00001 -0.00001 -0.00002 -0.00027 D2 -3.13880 0.00000 -0.00002 0.00003 0.00001 -3.13879 D3 3.13925 0.00000 0.00000 -0.00005 -0.00004 3.13921 D4 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D5 0.00163 0.00000 0.00011 0.00005 0.00015 0.00178 D6 3.14055 0.00000 0.00012 0.00002 0.00014 3.14069 D7 -3.13787 0.00000 0.00009 0.00008 0.00017 -3.13770 D8 0.00105 0.00000 0.00010 0.00006 0.00016 0.00121 D9 0.00050 0.00000 -0.00015 -0.00008 -0.00023 0.00027 D10 3.12255 -0.00001 -0.00026 -0.00015 -0.00041 3.12214 D11 3.13906 0.00000 -0.00014 -0.00012 -0.00026 3.13879 D12 -0.02208 -0.00001 -0.00025 -0.00019 -0.00044 -0.02252 D13 -0.00212 0.00001 0.00021 0.00014 0.00035 -0.00176 D14 -3.11401 0.00001 0.00034 0.00018 0.00051 -3.11350 D15 -3.12312 0.00001 0.00032 0.00021 0.00054 -3.12258 D16 0.04817 0.00001 0.00045 0.00025 0.00070 0.04887 D17 -1.42655 0.00000 0.00007 -0.00006 0.00001 -1.42654 D18 0.61510 0.00001 0.00021 -0.00003 0.00018 0.61528 D19 2.75775 0.00000 0.00006 -0.00004 0.00002 2.75777 D20 1.69472 0.00000 -0.00004 -0.00013 -0.00018 1.69454 D21 -2.54682 0.00000 0.00010 -0.00010 0.00000 -2.54682 D22 -0.40417 0.00000 -0.00005 -0.00011 -0.00017 -0.40434 D23 0.00354 0.00000 -0.00012 -0.00011 -0.00023 0.00332 D24 -3.13581 0.00000 -0.00021 0.00003 -0.00018 -3.13599 D25 3.11750 0.00000 -0.00023 -0.00014 -0.00037 3.11713 D26 -0.02185 0.00000 -0.00032 -0.00001 -0.00033 -0.02218 D27 -2.25465 0.00000 -0.00037 -0.00008 -0.00044 -2.25509 D28 1.89752 0.00000 -0.00056 -0.00002 -0.00058 1.89694 D29 -0.23445 0.00000 -0.00040 -0.00010 -0.00049 -0.23495 D30 0.91587 0.00000 -0.00025 -0.00004 -0.00029 0.91558 D31 -1.21515 0.00000 -0.00044 0.00001 -0.00043 -1.21558 D32 2.93606 0.00000 -0.00028 -0.00006 -0.00034 2.93572 D33 -0.00329 0.00000 -0.00004 0.00002 -0.00003 -0.00332 D34 3.14097 0.00000 -0.00005 0.00004 -0.00002 3.14096 D35 3.13607 0.00000 0.00005 -0.00012 -0.00007 3.13599 D36 -0.00285 0.00000 0.00004 -0.00010 -0.00006 -0.00291 D37 0.84785 0.00000 0.00000 -0.00009 -0.00009 0.84776 D38 2.96311 0.00000 -0.00003 -0.00014 -0.00016 2.96295 D39 -1.30918 0.00001 0.00015 -0.00010 0.00004 -1.30913 D40 0.79665 -0.00001 -0.00022 -0.00011 -0.00033 0.79632 D41 -1.18364 0.00000 -0.00029 -0.00016 -0.00045 -1.18409 D42 -1.32386 0.00000 -0.00020 -0.00010 -0.00030 -1.32415 D43 2.97904 0.00000 -0.00026 -0.00015 -0.00042 2.97862 D44 2.96144 0.00000 -0.00028 -0.00006 -0.00033 2.96111 D45 0.98115 0.00000 -0.00034 -0.00011 -0.00045 0.98070 D46 -1.06507 0.00001 0.00026 0.00019 0.00045 -1.06462 D47 0.88386 0.00000 0.00020 0.00018 0.00039 0.88425 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-4.121190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1082 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8229 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6874 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0665 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5546 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.8604 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.928 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7594 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5023 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1599 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.8309 -DE/DX = 0.0 ! ! A20 A(4,11,13) 110.5167 -DE/DX = 0.0 ! ! A21 A(4,11,17) 114.6804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3686 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.19 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8517 -DE/DX = 0.0 ! ! A25 A(3,14,15) 109.6396 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.9432 -DE/DX = 0.0 ! ! A27 A(3,14,18) 113.6885 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1941 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4307 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6171 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.7866 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.2001 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.5891 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.7954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8402 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0932 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9401 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7867 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0602 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 178.9089 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8546 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -1.2653 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1212 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4196 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -178.9416 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 2.7599 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -81.7353 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 35.2426 -DE/DX = 0.0 ! ! D19 D(2,3,14,18) 158.0073 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 97.1001 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -145.922 -DE/DX = 0.0 ! ! D22 D(4,3,14,18) -23.1573 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2029 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6688 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6196 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -1.2521 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -129.1818 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 108.7201 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -13.4332 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 52.4753 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -69.6228 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 168.2238 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9646 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6833 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1635 -DE/DX = 0.0 ! ! D37 D(4,11,17,18) 48.5781 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7739 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.0103 -DE/DX = 0.0 ! ! D40 D(3,14,18,17) 45.6447 -DE/DX = 0.0 ! ! D41 D(3,14,18,19) -67.8175 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8514 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.6864 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.6782 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.216 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -61.0242 -DE/DX = 0.0 ! ! D47 D(11,17,18,19) 50.6415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884999 -1.021342 0.184413 2 6 0 -1.622379 -1.390000 0.644101 3 6 0 -0.532242 -0.502647 0.549270 4 6 0 -0.729892 0.767867 -0.016649 5 6 0 -2.007738 1.129426 -0.479370 6 6 0 -3.080096 0.245032 -0.379540 7 1 0 -3.718447 -1.717660 0.261772 8 1 0 -1.476444 -2.377327 1.079348 9 1 0 -2.162377 2.112483 -0.923733 10 1 0 -4.064512 0.536353 -0.740616 11 6 0 0.367340 1.781983 -0.199597 12 1 0 0.085466 2.774597 0.212493 13 1 0 0.623572 1.888961 -1.276297 14 6 0 0.783113 -0.955630 1.084056 15 1 0 0.810402 -0.805853 2.183151 16 1 0 0.926043 -2.041681 0.916499 17 8 0 1.571169 1.491982 0.509877 18 16 0 2.207472 -0.065157 0.376074 19 8 0 2.306755 -0.440587 -1.035493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408825 0.000000 4 C 2.808235 2.426833 1.404826 0.000000 5 C 2.415781 2.785354 2.428756 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 1.088797 2.155699 3.422107 3.897029 3.403192 8 H 2.150263 1.088830 2.164930 3.413326 3.874170 9 H 3.401621 3.875189 3.415550 2.163979 1.089849 10 H 2.161792 3.404746 3.901315 3.420149 2.156456 11 C 4.310894 3.838266 2.567019 1.505264 2.478932 12 H 4.820125 4.521823 3.351912 2.178136 2.750775 13 H 4.786816 4.414047 3.223103 2.162274 2.852329 14 C 3.777397 2.483673 1.490419 2.543851 3.818457 15 H 4.206826 2.937402 2.136398 3.112591 4.333157 16 H 4.012615 2.644493 2.151761 3.392115 4.539982 17 O 5.126418 4.303788 2.899041 2.469099 3.730769 18 S 5.185006 4.061380 2.779825 3.078354 4.463946 19 O 5.364677 4.377272 3.251957 3.423394 4.624831 6 7 8 9 10 6 C 0.000000 7 H 2.161234 0.000000 8 H 3.402472 2.475918 0.000000 9 H 2.150750 4.300788 4.963993 0.000000 10 H 1.088265 2.491008 4.301151 2.477061 0.000000 11 C 3.778811 5.399447 4.726002 2.651994 4.635257 12 H 4.095117 5.886642 5.452826 2.604266 4.810454 13 H 4.150161 5.850343 5.306632 2.817051 4.908629 14 C 4.302102 4.639061 2.669614 4.703238 5.390261 15 H 4.775743 5.003356 2.986231 5.196810 5.840781 16 H 4.791442 4.701590 2.431279 5.493802 5.856443 17 O 4.896959 6.192205 4.958205 4.047175 5.851313 18 S 5.350284 6.153077 4.405900 5.052444 6.398952 19 O 5.469781 6.294194 4.747221 5.148183 6.452473 11 12 13 14 15 11 C 0.000000 12 H 1.111104 0.000000 13 H 1.111927 1.813947 0.000000 14 C 3.052075 3.893704 3.699786 0.000000 15 H 3.545517 4.150741 4.389158 1.109590 0.000000 16 H 4.022217 4.939507 4.511074 1.108156 1.773429 17 O 1.427115 1.985158 2.060570 2.634677 2.942561 18 S 2.670095 3.548784 3.009592 1.822904 2.401242 19 O 3.065920 4.102316 2.884074 2.660684 3.568215 16 17 18 19 16 H 0.000000 17 O 3.615011 0.000000 18 S 2.416768 1.687444 0.000000 19 O 2.877523 2.581487 1.464010 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 2.958156 -0.860196 0.128885 2 6 0 1.718972 -1.443557 -0.127134 3 6 0 0.559145 -0.652434 -0.244225 4 6 0 0.662646 0.741155 -0.100225 5 6 0 1.917701 1.319823 0.159979 6 6 0 3.059415 0.528672 0.272406 7 1 0 3.846295 -1.483520 0.219189 8 1 0 1.646306 -2.524577 -0.235149 9 1 0 1.999683 2.400215 0.277475 10 1 0 4.025301 0.988010 0.473385 11 6 0 -0.512590 1.679016 -0.171334 12 1 0 -0.330890 2.516218 -0.878887 13 1 0 -0.744173 2.090623 0.835310 14 6 0 -0.727502 -1.342671 -0.543325 15 1 0 -0.801262 -1.538241 -1.633050 16 1 0 -0.770181 -2.333048 -0.048005 17 8 0 -1.707704 1.098352 -0.692092 18 16 0 -2.201681 -0.385884 -0.059245 19 8 0 -2.224776 -0.318401 1.403027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487228 0.7369582 0.6156492 ********************************************************************** 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 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852900 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606981 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807108 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572255 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784101 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691570 Mulliken charges: 1 1 C -0.119034 2 C -0.201268 3 C 0.103059 4 C -0.092781 5 C -0.142160 6 C -0.158011 7 H 0.145596 8 H 0.152067 9 H 0.147643 10 H 0.149182 11 C -0.019456 12 H 0.155229 13 H 0.147100 14 C -0.606981 15 H 0.194850 16 H 0.192892 17 O -0.572255 18 S 1.215899 19 O -0.691570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103059 4 C -0.092781 5 C 0.005482 6 C -0.008829 11 C 0.282873 14 C -0.219239 17 O -0.572255 18 S 1.215899 19 O -0.691570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4415 Y= -0.9257 Z= -2.6657 Tot= 3.1687 N-N= 3.431240053885D+02 E-N=-6.145789628474D+02 KE=-3.440776234513D+01 1|1| IMPERIAL COLLEGE-CHWS-108|FOpt|RPM6|ZDO|C8H8O2S1|TP1414|17-Feb-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||endo p roduct PM6||0,1|C,-2.8849992769,-1.0213421618,0.184412888|C,-1.6223789 255,-1.3900001851,0.6441009644|C,-0.5322418592,-0.5026474956,0.5492696 123|C,-0.7298916016,0.7678673529,-0.0166490618|C,-2.0077383399,1.12942 5947,-0.4793704086|C,-3.0800955854,0.2450316133,-0.3795395655|H,-3.718 4473703,-1.71766049,0.2617716726|H,-1.4764435188,-2.3773268831,1.07934 79683|H,-2.1623769315,2.1124826928,-0.9237331002|H,-4.0645118871,0.536 353115,-0.7406163004|C,0.3673401934,1.7819832344,-0.1995967375|H,0.085 4657085,2.7745968483,0.2124929286|H,0.6235722477,1.8889610681,-1.27629 66451|C,0.7831132738,-0.9556303947,1.0840556231|H,0.8104024434,-0.8058 534993,2.1831513837|H,0.9260426311,-2.0416810387,0.9164986488|O,1.5711 689731,1.4919824065,0.5098768161|S,2.2074719454,-0.0651565484,0.376074 116|O,2.3067548798,-0.4405865816,-1.035492803||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0780082|RMSD=7.873e-009|RMSF=2.019e-005|Dipole=-0.59 61844,-0.0784393,1.0920719|PG=C01 [X(C8H8O2S1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 17 11:49:57 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.chk" ---------------- endo product PM6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8849992769,-1.0213421618,0.184412888 C,0,-1.6223789255,-1.3900001851,0.6441009644 C,0,-0.5322418592,-0.5026474956,0.5492696123 C,0,-0.7298916016,0.7678673529,-0.0166490618 C,0,-2.0077383399,1.129425947,-0.4793704086 C,0,-3.0800955854,0.2450316133,-0.3795395655 H,0,-3.7184473703,-1.71766049,0.2617716726 H,0,-1.4764435188,-2.3773268831,1.0793479683 H,0,-2.1623769315,2.1124826928,-0.9237331002 H,0,-4.0645118871,0.536353115,-0.7406163004 C,0,0.3673401934,1.7819832344,-0.1995967375 H,0,0.0854657085,2.7745968483,0.2124929286 H,0,0.6235722477,1.8889610681,-1.2762966451 C,0,0.7831132738,-0.9556303947,1.0840556231 H,0,0.8104024434,-0.8058534993,2.1831513837 H,0,0.9260426311,-2.0416810387,0.9164986488 O,0,1.5711689731,1.4919824065,0.5098768161 S,0,2.2074719454,-0.0651565484,0.376074116 O,0,2.3067548798,-0.4405865816,-1.035492803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.4271 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1082 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.8229 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9029 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0665 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0305 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5546 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6258 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2016 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 117.8604 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.928 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5316 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7594 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6886 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8287 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.5023 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.1243 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.1599 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 111.8309 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 110.5167 calculate D2E/DX2 analytically ! ! A21 A(4,11,17) 114.6804 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.3686 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 102.19 calculate D2E/DX2 analytically ! ! A24 A(13,11,17) 107.8517 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 109.6396 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 110.9432 calculate D2E/DX2 analytically ! ! A27 A(3,14,18) 113.6885 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 106.1941 calculate D2E/DX2 analytically ! ! A29 A(15,14,18) 107.4307 calculate D2E/DX2 analytically ! ! A30 A(16,14,18) 108.6171 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 117.7866 calculate D2E/DX2 analytically ! ! A32 A(14,18,17) 97.2001 calculate D2E/DX2 analytically ! ! A33 A(14,18,19) 107.5891 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.7954 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.8402 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8657 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0397 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0932 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9401 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7867 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0602 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0288 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 178.9089 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8546 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -1.2653 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.1212 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.4196 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -178.9416 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 2.7599 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -81.7353 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 35.2426 calculate D2E/DX2 analytically ! ! D19 D(2,3,14,18) 158.0073 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) 97.1001 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) -145.922 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,18) -23.1573 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.2029 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.6688 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6196 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) -1.2521 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -129.1818 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 108.7201 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) -13.4332 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 52.4753 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -69.6228 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) 168.2238 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9646 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.6833 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1635 calculate D2E/DX2 analytically ! ! D37 D(4,11,17,18) 48.5781 calculate D2E/DX2 analytically ! ! D38 D(12,11,17,18) 169.7739 calculate D2E/DX2 analytically ! ! D39 D(13,11,17,18) -75.0103 calculate D2E/DX2 analytically ! ! D40 D(3,14,18,17) 45.6447 calculate D2E/DX2 analytically ! ! D41 D(3,14,18,19) -67.8175 calculate D2E/DX2 analytically ! ! D42 D(15,14,18,17) -75.8514 calculate D2E/DX2 analytically ! ! D43 D(15,14,18,19) 170.6864 calculate D2E/DX2 analytically ! ! D44 D(16,14,18,17) 169.6782 calculate D2E/DX2 analytically ! ! D45 D(16,14,18,19) 56.216 calculate D2E/DX2 analytically ! ! D46 D(11,17,18,14) -61.0242 calculate D2E/DX2 analytically ! ! D47 D(11,17,18,19) 50.6415 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 -2.884999 -1.021342 0.184413 2 6 0 -1.622379 -1.390000 0.644101 3 6 0 -0.532242 -0.502647 0.549270 4 6 0 -0.729892 0.767867 -0.016649 5 6 0 -2.007738 1.129426 -0.479370 6 6 0 -3.080096 0.245032 -0.379540 7 1 0 -3.718447 -1.717660 0.261772 8 1 0 -1.476444 -2.377327 1.079348 9 1 0 -2.162377 2.112483 -0.923733 10 1 0 -4.064512 0.536353 -0.740616 11 6 0 0.367340 1.781983 -0.199597 12 1 0 0.085466 2.774597 0.212493 13 1 0 0.623572 1.888961 -1.276297 14 6 0 0.783113 -0.955630 1.084056 15 1 0 0.810402 -0.805853 2.183151 16 1 0 0.926043 -2.041681 0.916499 17 8 0 1.571169 1.491982 0.509877 18 16 0 2.207472 -0.065157 0.376074 19 8 0 2.306755 -0.440587 -1.035493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393353 0.000000 3 C 2.436726 1.408825 0.000000 4 C 2.808235 2.426833 1.404826 0.000000 5 C 2.415781 2.785354 2.428756 1.406317 0.000000 6 C 1.399931 2.417872 2.813053 2.434852 1.393582 7 H 1.088797 2.155699 3.422107 3.897029 3.403192 8 H 2.150263 1.088830 2.164930 3.413326 3.874170 9 H 3.401621 3.875189 3.415550 2.163979 1.089849 10 H 2.161792 3.404746 3.901315 3.420149 2.156456 11 C 4.310894 3.838266 2.567019 1.505264 2.478932 12 H 4.820125 4.521823 3.351912 2.178136 2.750775 13 H 4.786816 4.414047 3.223103 2.162274 2.852329 14 C 3.777397 2.483673 1.490419 2.543851 3.818457 15 H 4.206826 2.937402 2.136398 3.112591 4.333157 16 H 4.012615 2.644493 2.151761 3.392115 4.539982 17 O 5.126418 4.303788 2.899041 2.469099 3.730769 18 S 5.185006 4.061380 2.779825 3.078354 4.463946 19 O 5.364677 4.377272 3.251957 3.423394 4.624831 6 7 8 9 10 6 C 0.000000 7 H 2.161234 0.000000 8 H 3.402472 2.475918 0.000000 9 H 2.150750 4.300788 4.963993 0.000000 10 H 1.088265 2.491008 4.301151 2.477061 0.000000 11 C 3.778811 5.399447 4.726002 2.651994 4.635257 12 H 4.095117 5.886642 5.452826 2.604266 4.810454 13 H 4.150161 5.850343 5.306632 2.817051 4.908629 14 C 4.302102 4.639061 2.669614 4.703238 5.390261 15 H 4.775743 5.003356 2.986231 5.196810 5.840781 16 H 4.791442 4.701590 2.431279 5.493802 5.856443 17 O 4.896959 6.192205 4.958205 4.047175 5.851313 18 S 5.350284 6.153077 4.405900 5.052444 6.398952 19 O 5.469781 6.294194 4.747221 5.148183 6.452473 11 12 13 14 15 11 C 0.000000 12 H 1.111104 0.000000 13 H 1.111927 1.813947 0.000000 14 C 3.052075 3.893704 3.699786 0.000000 15 H 3.545517 4.150741 4.389158 1.109590 0.000000 16 H 4.022217 4.939507 4.511074 1.108156 1.773429 17 O 1.427115 1.985158 2.060570 2.634677 2.942561 18 S 2.670095 3.548784 3.009592 1.822904 2.401242 19 O 3.065920 4.102316 2.884074 2.660684 3.568215 16 17 18 19 16 H 0.000000 17 O 3.615011 0.000000 18 S 2.416768 1.687444 0.000000 19 O 2.877523 2.581487 1.464010 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 2.958156 -0.860196 0.128885 2 6 0 1.718972 -1.443557 -0.127134 3 6 0 0.559145 -0.652434 -0.244225 4 6 0 0.662646 0.741155 -0.100225 5 6 0 1.917701 1.319823 0.159979 6 6 0 3.059415 0.528672 0.272406 7 1 0 3.846295 -1.483520 0.219189 8 1 0 1.646306 -2.524577 -0.235149 9 1 0 1.999683 2.400215 0.277475 10 1 0 4.025301 0.988010 0.473385 11 6 0 -0.512590 1.679016 -0.171334 12 1 0 -0.330890 2.516218 -0.878887 13 1 0 -0.744173 2.090623 0.835310 14 6 0 -0.727502 -1.342671 -0.543325 15 1 0 -0.801262 -1.538241 -1.633050 16 1 0 -0.770181 -2.333048 -0.048005 17 8 0 -1.707704 1.098352 -0.692092 18 16 0 -2.201681 -0.385884 -0.059245 19 8 0 -2.224776 -0.318401 1.403027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487228 0.7369582 0.6156492 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 343.1240053885 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: "\\icnas4.cc.ic.ac.uk\tp1414\Desktop\Transition States Computing Lab\Exercise 3\endo product PM6.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) = -0.780082172660E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-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=2.08D-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 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201268 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852357 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019456 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852900 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606981 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807108 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572255 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784101 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691570 Mulliken charges: 1 1 C -0.119034 2 C -0.201268 3 C 0.103059 4 C -0.092782 5 C -0.142160 6 C -0.158011 7 H 0.145596 8 H 0.152067 9 H 0.147643 10 H 0.149182 11 C -0.019456 12 H 0.155229 13 H 0.147100 14 C -0.606981 15 H 0.194850 16 H 0.192892 17 O -0.572255 18 S 1.215899 19 O -0.691570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103059 4 C -0.092782 5 C 0.005483 6 C -0.008829 11 C 0.282873 14 C -0.219239 17 O -0.572255 18 S 1.215899 19 O -0.691570 APT charges: 1 1 C -0.133475 2 C -0.242742 3 C 0.192382 4 C -0.109757 5 C -0.124429 6 C -0.241831 7 H 0.180702 8 H 0.178505 9 H 0.170479 10 H 0.188373 11 C 0.083836 12 H 0.131734 13 H 0.113382 14 C -0.813858 15 H 0.200803 16 H 0.217871 17 O -0.781104 18 S 1.564277 19 O -0.775131 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047227 2 C -0.064237 3 C 0.192382 4 C -0.109757 5 C 0.046049 6 C -0.053458 11 C 0.328952 14 C -0.395185 17 O -0.781104 18 S 1.564277 19 O -0.775131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4415 Y= -0.9257 Z= -2.6657 Tot= 3.1687 N-N= 3.431240053885D+02 E-N=-6.145789628389D+02 KE=-3.440776234518D+01 Exact polarizability: 119.836 -0.604 102.522 1.178 0.687 50.101 Approx polarizability: 87.919 0.831 93.842 2.997 0.622 44.304 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 --- -0.5558 -0.0920 -0.0880 1.0072 1.4564 2.5647 Low frequencies --- 27.9729 97.2772 141.3661 Diagonal vibrational polarizability: 183.8205672 48.7982378 58.8083508 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 -- 27.9727 97.2772 141.3661 Red. masses -- 4.1162 5.3600 2.9722 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6967 9.0616 11.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.14 8 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 9 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 10 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 13 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 14 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 15 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 17 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 18 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 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 -- 225.5533 254.8537 294.4003 Red. masses -- 3.1014 3.3819 7.3367 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3637 3.3192 19.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 8 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 13 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 14 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 17 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 18 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 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 -- 338.9896 393.0230 410.0984 Red. masses -- 5.8843 9.0046 2.4855 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3444 26.3269 12.1169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 8 1 -0.32 0.06 -0.03 0.10 0.06 -0.09 0.09 0.04 -0.55 9 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 10 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 13 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 14 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 15 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 16 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 17 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 18 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 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 -- 437.0696 454.8358 568.7209 Red. masses -- 6.2564 2.6995 6.2558 Frc consts -- 0.7042 0.3290 1.1921 IR Inten -- 21.6992 1.4223 1.5866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 8 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 9 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 10 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 13 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 14 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 15 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 16 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 17 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 18 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 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 -- 613.8888 639.1748 663.1295 Red. masses -- 6.2126 3.4249 5.8100 Frc consts -- 1.3794 0.8244 1.5053 IR Inten -- 36.0344 26.3985 68.1044 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 8 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 9 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 10 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 13 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 14 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 15 1 0.05 0.07 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 17 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 18 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 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 -- 746.9869 792.7638 828.0607 Red. masses -- 4.9316 1.2670 4.6012 Frc consts -- 1.6213 0.4691 1.8589 IR Inten -- 22.7629 47.7925 13.0816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 6 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 8 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 9 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 11 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 13 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 14 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 16 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 17 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 18 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 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 -- 854.8578 873.4640 897.5096 Red. masses -- 1.9682 2.7176 1.4063 Frc consts -- 0.8475 1.2216 0.6674 IR Inten -- 41.3040 16.6275 10.1511 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 8 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 9 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 10 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 13 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 14 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 15 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 16 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 17 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 18 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 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 -- 943.8566 971.1744 984.4354 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2840 8.7367 0.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 -0.02 -0.01 0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 -0.02 -0.02 0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.04 -0.01 0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 8 1 0.08 0.04 -0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 9 1 0.03 0.01 -0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 10 1 -0.09 -0.03 0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 11 6 0.04 0.03 -0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.12 0.29 0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 13 1 0.05 -0.35 0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 16 1 0.15 -0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 17 8 0.00 -0.01 0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 18 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1058.0126 1070.2409 1092.8771 Red. masses -- 2.3454 5.3112 1.7042 Frc consts -- 1.5469 3.5843 1.1993 IR Inten -- 95.4264 124.4748 39.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 8 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 13 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 14 6 0.00 0.01 -0.06 0.06 0.00 -0.03 -0.01 -0.01 0.03 15 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 0.71 0.06 -0.04 16 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 17 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 18 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 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 -- 1114.6125 1151.5146 1155.3774 Red. masses -- 5.7599 1.2212 1.3544 Frc consts -- 4.2161 0.9541 1.0653 IR Inten -- 37.0885 4.8338 4.0826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 0.01 -0.06 0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.06 -0.02 0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 -0.08 -0.05 -0.02 -0.18 -0.30 -0.06 0.17 0.40 0.06 8 1 0.24 0.07 0.05 0.03 0.03 0.02 0.48 0.02 0.08 9 1 0.07 -0.01 -0.03 -0.28 0.07 -0.01 0.39 -0.09 0.06 10 1 -0.07 -0.07 -0.02 0.08 -0.15 0.00 0.16 -0.52 -0.02 11 6 0.33 0.26 0.15 0.00 0.04 0.03 -0.02 -0.02 0.00 12 1 0.61 0.10 0.18 -0.58 0.00 -0.17 -0.16 -0.01 -0.04 13 1 -0.26 0.10 0.00 0.59 0.07 0.14 0.19 0.01 0.04 14 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 0.01 15 1 -0.05 0.05 0.01 -0.04 0.06 0.00 0.09 -0.01 0.00 16 1 0.03 0.10 0.12 -0.01 0.05 0.07 0.02 0.00 -0.01 17 8 -0.28 -0.18 -0.09 -0.01 0.00 -0.05 0.01 0.01 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1162.5059 1204.4334 1235.0035 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2257 39.4267 44.0322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 8 1 -0.27 -0.03 -0.05 -0.26 0.04 -0.02 0.35 -0.05 0.05 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 13 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 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 -- 1242.6949 1245.3194 1275.7878 Red. masses -- 1.1660 1.2196 1.4368 Frc consts -- 1.0609 1.1144 1.3779 IR Inten -- 19.1513 4.0986 45.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 8 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 13 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 14 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 15 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 16 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 17 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 -- 1282.1354 1304.3033 1347.7627 Red. masses -- 2.0747 1.3128 4.2126 Frc consts -- 2.0094 1.3159 4.5084 IR Inten -- 32.8537 16.5283 1.8505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 -0.01 0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 8 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 1 -0.08 0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 11 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 13 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 14 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 15 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 17 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 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 -- 1477.8862 1535.4378 1645.0348 Red. masses -- 4.6875 4.9088 10.4022 Frc consts -- 6.0321 6.8185 16.5854 IR Inten -- 18.4466 35.5902 0.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 8 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 9 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 10 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 13 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 14 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 15 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 16 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5820 2647.9258 2663.4994 Red. masses -- 10.6776 1.0840 1.0861 Frc consts -- 17.0773 4.4781 4.5396 IR Inten -- 16.7084 51.2371 102.2971 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 13 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 14 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 15 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 16 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5817 2732.1033 2747.7430 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5743 102.8522 26.3230 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 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 8 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 13 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4766 2757.7644 2767.2898 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1067 205.8719 130.6291 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 8 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 9 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 10 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.25 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.913452448.905942931.44419 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14872 0.73696 0.61565 Zero-point vibrational energy 355783.6 (Joules/Mol) 85.03432 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 139.96 203.39 324.52 366.68 (Kelvin) 423.58 487.73 565.47 590.04 628.84 654.41 818.26 883.25 919.63 954.09 1074.75 1140.61 1191.39 1229.95 1256.72 1291.31 1358.00 1397.30 1416.38 1522.24 1539.84 1572.40 1603.68 1656.77 1662.33 1672.58 1732.91 1776.89 1787.96 1791.73 1835.57 1844.70 1876.60 1939.13 2126.35 2209.15 2366.84 2370.50 3809.77 3832.18 3901.36 3930.88 3953.38 3960.19 3967.80 3981.51 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= 0.099710 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= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.888 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137057D-45 -45.863099 -105.603688 Total V=0 0.293368D+17 16.467413 37.917619 Vib (Bot) 0.182136D-59 -59.739604 -137.555521 Vib (Bot) 1 0.740250D+01 0.869378 2.001818 Vib (Bot) 2 0.211082D+01 0.324450 0.747075 Vib (Bot) 3 0.143783D+01 0.157708 0.363135 Vib (Bot) 4 0.874908D+00 -0.058038 -0.133637 Vib (Bot) 5 0.764044D+00 -0.116882 -0.269130 Vib (Bot) 6 0.648001D+00 -0.188424 -0.433862 Vib (Bot) 7 0.548110D+00 -0.261132 -0.601280 Vib (Bot) 8 0.455805D+00 -0.341221 -0.785690 Vib (Bot) 9 0.431382D+00 -0.365138 -0.840761 Vib (Bot) 10 0.396444D+00 -0.401818 -0.925220 Vib (Bot) 11 0.375548D+00 -0.425335 -0.979370 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239755D+00 -0.620232 -1.428137 Vib (V=0) 0.389859D+03 2.590908 5.965786 Vib (V=0) 1 0.791937D+01 0.898691 2.069311 Vib (V=0) 2 0.266923D+01 0.426386 0.981789 Vib (V=0) 3 0.202229D+01 0.305843 0.704229 Vib (V=0) 4 0.150770D+01 0.178316 0.410587 Vib (V=0) 5 0.141311D+01 0.150175 0.345790 Vib (V=0) 6 0.131848D+01 0.120073 0.276478 Vib (V=0) 7 0.124191D+01 0.094089 0.216647 Vib (V=0) 8 0.117658D+01 0.070621 0.162610 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113810D+01 0.056179 0.129358 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879003D+06 5.943991 13.686544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028054 -0.000029708 0.000024651 2 6 -0.000066729 -0.000015631 -0.000011180 3 6 0.000011037 0.000048060 -0.000021351 4 6 0.000020055 -0.000021054 0.000010755 5 6 -0.000039691 -0.000005439 -0.000003396 6 6 0.000026201 0.000046338 -0.000014753 7 1 -0.000004802 0.000003913 -0.000005708 8 1 0.000007695 -0.000003228 -0.000002177 9 1 0.000007292 -0.000004087 0.000005249 10 1 -0.000001289 -0.000006255 0.000005534 11 6 -0.000015561 0.000019653 -0.000002302 12 1 -0.000002629 -0.000012489 -0.000001195 13 1 -0.000004620 -0.000009972 0.000000287 14 6 0.000004498 -0.000009197 0.000022011 15 1 -0.000002654 0.000003596 -0.000004717 16 1 0.000011071 0.000001340 -0.000002202 17 8 0.000025173 -0.000051295 -0.000007844 18 16 0.000000172 0.000040158 -0.000013480 19 8 -0.000003273 0.000005297 0.000021818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066729 RMS 0.000020194 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045852 RMS 0.000010342 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 --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 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 0.35814 0.37869 0.40883 Eigenvalues --- 0.48198 0.49694 0.52482 0.53144 0.53980 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048938 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63306 -0.00002 0.00000 -0.00016 -0.00016 2.63290 R2 2.64549 0.00002 0.00000 0.00016 0.00016 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66229 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65474 -0.00002 0.00000 -0.00016 -0.00016 2.65458 R7 2.81648 0.00003 0.00000 0.00004 0.00004 2.81652 R8 2.65755 0.00001 0.00000 0.00013 0.00013 2.65769 R9 2.84454 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09968 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R14 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R15 2.69686 0.00001 0.00000 0.00005 0.00005 2.69690 R16 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R17 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 R18 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R19 3.18881 -0.00005 0.00000 -0.00033 -0.00033 3.18848 R20 2.76658 -0.00002 0.00000 -0.00004 -0.00004 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09556 0.00001 0.00000 0.00013 0.00013 2.09569 A3 2.09493 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A6 2.08786 0.00000 0.00000 -0.00012 -0.00012 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05705 0.00001 0.00000 0.00002 0.00002 2.05707 A9 2.14550 -0.00001 0.00000 -0.00002 -0.00002 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16001 0.00000 0.00000 0.00005 0.00005 2.16006 A12 2.03660 -0.00001 0.00000 -0.00010 -0.00010 2.03651 A13 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08571 0.00001 0.00000 0.00013 0.00013 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09656 -0.00001 0.00000 -0.00015 -0.00015 2.09642 A18 2.09719 0.00001 0.00000 0.00013 0.00013 2.09731 A19 1.95182 -0.00001 0.00000 0.00001 0.00001 1.95183 A20 1.92888 -0.00001 0.00000 -0.00013 -0.00013 1.92875 A21 2.00155 0.00000 0.00000 0.00002 0.00002 2.00158 A22 1.90884 0.00001 0.00000 0.00013 0.00013 1.90897 A23 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A24 1.88237 0.00000 0.00000 -0.00003 -0.00003 1.88234 A25 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A26 1.93632 0.00001 0.00000 0.00012 0.00012 1.93645 A27 1.98424 0.00000 0.00000 0.00001 0.00001 1.98425 A28 1.85344 0.00000 0.00000 0.00008 0.00008 1.85352 A29 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A30 1.89573 -0.00001 0.00000 -0.00014 -0.00014 1.89559 A31 2.05576 0.00001 0.00000 0.00027 0.00027 2.05603 A32 1.69646 0.00000 0.00000 0.00013 0.00013 1.69659 A33 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A34 1.91629 0.00000 0.00000 0.00010 0.00010 1.91639 D1 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00024 D2 -3.13880 0.00000 0.00000 0.00003 0.00003 -3.13877 D3 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00163 0.00000 0.00000 0.00023 0.00023 0.00185 D6 3.14055 0.00000 0.00000 0.00023 0.00023 3.14078 D7 -3.13787 0.00000 0.00000 0.00025 0.00025 -3.13762 D8 0.00105 0.00000 0.00000 0.00026 0.00026 0.00131 D9 0.00050 0.00000 0.00000 -0.00036 -0.00036 0.00014 D10 3.12255 -0.00001 0.00000 -0.00060 -0.00060 3.12195 D11 3.13906 0.00000 0.00000 -0.00038 -0.00038 3.13867 D12 -0.02208 -0.00001 0.00000 -0.00061 -0.00061 -0.02270 D13 -0.00212 0.00001 0.00000 0.00048 0.00048 -0.00164 D14 -3.11401 0.00001 0.00000 0.00061 0.00061 -3.11340 D15 -3.12312 0.00001 0.00000 0.00072 0.00072 -3.12240 D16 0.04817 0.00001 0.00000 0.00085 0.00085 0.04902 D17 -1.42655 0.00000 0.00000 -0.00025 -0.00025 -1.42680 D18 0.61510 0.00001 0.00000 -0.00013 -0.00013 0.61497 D19 2.75775 0.00000 0.00000 -0.00021 -0.00021 2.75754 D20 1.69472 0.00000 0.00000 -0.00049 -0.00049 1.69423 D21 -2.54682 0.00000 0.00000 -0.00037 -0.00037 -2.54719 D22 -0.40417 0.00000 0.00000 -0.00045 -0.00045 -0.40462 D23 0.00354 0.00000 0.00000 -0.00024 -0.00024 0.00330 D24 -3.13581 0.00000 0.00000 -0.00025 -0.00025 -3.13606 D25 3.11750 0.00000 0.00000 -0.00036 -0.00036 3.11714 D26 -0.02185 0.00000 0.00000 -0.00037 -0.00037 -0.02222 D27 -2.25465 0.00000 0.00000 -0.00042 -0.00042 -2.25507 D28 1.89752 0.00000 0.00000 -0.00050 -0.00050 1.89702 D29 -0.23445 0.00000 0.00000 -0.00038 -0.00038 -0.23483 D30 0.91587 0.00000 0.00000 -0.00030 -0.00030 0.91557 D31 -1.21515 0.00000 0.00000 -0.00038 -0.00038 -1.21553 D32 2.93606 0.00000 0.00000 -0.00025 -0.00025 2.93581 D33 -0.00329 0.00000 0.00000 -0.00011 -0.00011 -0.00340 D34 3.14097 0.00000 0.00000 -0.00012 -0.00012 3.14086 D35 3.13607 0.00000 0.00000 -0.00011 -0.00011 3.13596 D36 -0.00285 0.00000 0.00000 -0.00011 -0.00011 -0.00297 D37 0.84785 0.00000 0.00000 -0.00028 -0.00028 0.84757 D38 2.96311 0.00000 0.00000 -0.00024 -0.00024 2.96287 D39 -1.30918 0.00001 0.00000 -0.00011 -0.00011 -1.30928 D40 0.79665 -0.00001 0.00000 -0.00018 -0.00018 0.79647 D41 -1.18364 0.00000 0.00000 -0.00031 -0.00031 -1.18395 D42 -1.32386 0.00000 0.00000 -0.00009 -0.00009 -1.32394 D43 2.97904 0.00000 0.00000 -0.00021 -0.00021 2.97883 D44 2.96144 0.00000 0.00000 -0.00012 -0.00012 2.96132 D45 0.98115 0.00000 0.00000 -0.00024 -0.00024 0.98091 D46 -1.06507 0.00001 0.00000 0.00053 0.00053 -1.06454 D47 0.88386 0.00000 0.00000 0.00049 0.00049 0.88435 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001767 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.364463D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0883 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1111 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1119 -DE/DX = 0.0 ! ! R15 R(11,17) 1.4271 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1082 -DE/DX = 0.0 ! ! R18 R(14,18) 1.8229 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6874 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0665 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0305 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5546 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6258 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2016 -DE/DX = 0.0 ! ! A8 A(2,3,14) 117.8604 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.928 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7594 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8287 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.5023 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.1243 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.1599 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.8309 -DE/DX = 0.0 ! ! A20 A(4,11,13) 110.5167 -DE/DX = 0.0 ! ! A21 A(4,11,17) 114.6804 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.3686 -DE/DX = 0.0 ! ! A23 A(12,11,17) 102.19 -DE/DX = 0.0 ! ! A24 A(13,11,17) 107.8517 -DE/DX = 0.0 ! ! A25 A(3,14,15) 109.6396 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.9432 -DE/DX = 0.0 ! ! A27 A(3,14,18) 113.6885 -DE/DX = 0.0 ! ! A28 A(15,14,16) 106.1941 -DE/DX = 0.0 ! ! A29 A(15,14,18) 107.4307 -DE/DX = 0.0 ! ! A30 A(16,14,18) 108.6171 -DE/DX = 0.0 ! ! A31 A(11,17,18) 117.7866 -DE/DX = 0.0 ! ! A32 A(14,18,17) 97.2001 -DE/DX = 0.0 ! ! A33 A(14,18,19) 107.5891 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.7954 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.8402 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8657 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0397 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0932 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9401 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7867 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0602 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 178.9089 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8546 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -1.2653 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.1212 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.4196 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -178.9416 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 2.7599 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -81.7353 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 35.2426 -DE/DX = 0.0 ! ! D19 D(2,3,14,18) 158.0073 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) 97.1001 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) -145.922 -DE/DX = 0.0 ! ! D22 D(4,3,14,18) -23.1573 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.2029 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.6688 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6196 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) -1.2521 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -129.1818 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 108.7201 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) -13.4332 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 52.4753 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -69.6228 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) 168.2238 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9646 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.6833 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1635 -DE/DX = 0.0 ! ! D37 D(4,11,17,18) 48.5781 -DE/DX = 0.0 ! ! D38 D(12,11,17,18) 169.7739 -DE/DX = 0.0 ! ! D39 D(13,11,17,18) -75.0103 -DE/DX = 0.0 ! ! D40 D(3,14,18,17) 45.6447 -DE/DX = 0.0 ! ! D41 D(3,14,18,19) -67.8175 -DE/DX = 0.0 ! ! D42 D(15,14,18,17) -75.8514 -DE/DX = 0.0 ! ! D43 D(15,14,18,19) 170.6864 -DE/DX = 0.0 ! ! D44 D(16,14,18,17) 169.6782 -DE/DX = 0.0 ! ! D45 D(16,14,18,19) 56.216 -DE/DX = 0.0 ! ! D46 D(11,17,18,14) -61.0242 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 17 11:50:04 2017.