Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12224. 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 16-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99811 -0.93109 -0.16214 C 1.72505 -1.4898 -0.04058 C 0.60535 -0.66526 0.1635 C 0.77934 0.73121 0.22349 C 2.06013 1.28439 0.09761 C 3.16863 0.45594 -0.08687 H -0.96987 -1.34094 1.43867 H 3.86181 -1.57703 -0.3147 H 1.60185 -2.56974 -0.09626 C -0.73758 -1.26673 0.35279 C -0.42661 1.61455 0.37253 H 2.1925 2.36492 0.14162 H 4.16325 0.88858 -0.17758 H -0.23415 2.67069 0.09534 S -2.49692 -0.03934 -0.72344 O -1.81108 1.05186 -0.95662 O -3.15749 -0.32529 0.52756 H -0.85349 1.58208 1.39346 H -0.78944 -2.30725 -0.01817 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1129 estimate D2E/DX2 ! ! R14 R(10,19) 1.1059 estimate D2E/DX2 ! ! R15 R(11,14) 1.1087 estimate D2E/DX2 ! ! R16 R(11,16) 2.0 estimate D2E/DX2 ! ! R17 R(11,18) 1.1071 estimate D2E/DX2 ! ! R18 R(15,16) 1.3098 estimate D2E/DX2 ! ! R19 R(15,17) 1.4433 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2147 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8745 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9108 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.3 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.739 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9591 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3028 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1217 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5514 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.041 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2113 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7096 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.232 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9405 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8274 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8996 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0534 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0461 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.9042 estimate D2E/DX2 ! ! A20 A(3,10,19) 112.402 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.7589 estimate D2E/DX2 ! ! A22 A(4,11,14) 113.3257 estimate D2E/DX2 ! ! A23 A(4,11,16) 108.925 estimate D2E/DX2 ! ! A24 A(4,11,18) 112.5679 estimate D2E/DX2 ! ! A25 A(14,11,16) 102.8271 estimate D2E/DX2 ! ! A26 A(14,11,18) 108.992 estimate D2E/DX2 ! ! A27 A(16,11,18) 109.7364 estimate D2E/DX2 ! ! A28 A(16,15,17) 123.9886 estimate D2E/DX2 ! ! A29 A(11,16,15) 118.5915 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2502 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7519 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.664 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1623 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6141 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7276 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4717 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1867 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9632 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2627 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5362 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2379 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8207 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.953 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3974 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8289 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 96.9204 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -19.3307 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -81.2831 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 162.4658 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0343 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.8379 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -177.7741 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 2.098 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -161.9268 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -48.1342 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 73.8098 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 15.8316 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 129.6242 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -108.4318 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.755 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.5866 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.1172 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.5411 estimate D2E/DX2 ! ! D35 D(4,11,16,15) 75.5624 estimate D2E/DX2 ! ! D36 D(14,11,16,15) -163.9492 estimate D2E/DX2 ! ! D37 D(18,11,16,15) -48.0822 estimate D2E/DX2 ! ! D38 D(17,15,16,11) 49.6894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998110 -0.931087 -0.162141 2 6 0 1.725050 -1.489801 -0.040584 3 6 0 0.605349 -0.665262 0.163500 4 6 0 0.779335 0.731211 0.223492 5 6 0 2.060135 1.284387 0.097614 6 6 0 3.168625 0.455936 -0.086869 7 1 0 -0.969868 -1.340941 1.438673 8 1 0 3.861807 -1.577031 -0.314698 9 1 0 1.601851 -2.569743 -0.096263 10 6 0 -0.737579 -1.266725 0.352785 11 6 0 -0.426612 1.614551 0.372530 12 1 0 2.192504 2.364919 0.141615 13 1 0 4.163250 0.888579 -0.177584 14 1 0 -0.234149 2.670691 0.095335 15 16 0 -2.496919 -0.039344 -0.723438 16 8 0 -1.811082 1.051865 -0.956615 17 8 0 -3.157494 -0.325287 0.527556 18 1 0 -0.853490 1.582075 1.393462 19 1 0 -0.789441 -2.307248 -0.018167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395571 0.000000 3 C 2.429405 1.405434 0.000000 4 C 2.799091 2.428375 1.408548 0.000000 5 C 2.419834 2.797767 2.433490 1.400820 0.000000 6 C 1.399491 2.423209 2.808942 2.425038 1.396107 7 H 4.298306 3.077815 2.136333 2.971564 4.227494 8 H 1.089261 2.156033 3.415335 3.888350 3.406426 9 H 2.153851 1.088372 2.165073 3.416881 3.886120 10 C 3.785918 2.503806 1.483591 2.511870 3.794798 11 C 4.300566 3.799647 2.511212 1.502268 2.523588 12 H 3.406600 3.887232 3.420751 2.161655 1.089499 13 H 2.160781 3.408853 3.897361 3.411233 2.157659 14 H 4.846297 4.600720 3.440637 2.192067 2.680594 15 S 5.595142 4.516098 3.286716 3.496323 4.815925 16 O 5.262282 4.450102 3.168962 2.864565 4.018929 17 O 6.223675 5.051545 3.795670 4.087452 5.477185 18 H 4.854967 4.259317 2.948142 2.181494 3.202663 19 H 4.032380 2.644123 2.162073 3.428074 4.586211 6 7 8 9 10 6 C 0.000000 7 H 4.762685 0.000000 8 H 2.159945 5.145399 0.000000 9 H 3.407287 3.237240 2.478022 0.000000 10 C 4.291770 1.112933 4.657915 2.715222 0.000000 11 C 3.805150 3.188530 5.389714 4.673622 2.898076 12 H 2.156208 5.041464 4.305086 4.975575 4.671062 13 H 1.088434 5.825113 2.487750 4.304343 5.380033 14 H 4.064137 4.294069 5.915076 5.556056 3.977809 15 S 5.722667 2.949706 6.554766 4.857591 2.400000 16 O 5.090095 3.488634 6.285286 5.050184 2.871027 17 O 6.403718 2.578254 7.179613 5.298877 2.602468 18 H 4.431363 2.925681 5.927207 5.048324 3.035145 19 H 4.827649 1.757466 4.717548 2.406923 1.105886 11 12 13 14 15 11 C 0.000000 12 H 2.734254 0.000000 13 H 4.679369 2.483004 0.000000 14 H 1.108743 2.446279 4.752634 0.000000 15 S 2.867523 5.340364 6.746618 3.624198 0.000000 16 O 2.000000 4.354184 6.027122 2.492773 1.309764 17 O 3.353315 6.000720 7.454125 4.208164 1.443298 18 H 1.107060 3.384973 5.302528 1.803830 3.132272 19 H 3.957878 5.544968 5.896429 5.010101 2.925112 16 17 18 19 16 O 0.000000 17 O 2.431489 0.000000 18 H 2.592483 3.113881 0.000000 19 H 3.634291 3.135866 4.138071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.131189 -0.851118 -0.277989 2 6 0 1.885515 -1.460232 -0.120198 3 6 0 0.750218 -0.686431 0.175737 4 6 0 0.879601 0.711419 0.290995 5 6 0 2.132970 1.315473 0.128261 6 6 0 3.258196 0.536499 -0.147749 7 1 0 -0.735038 -1.473998 1.493944 8 1 0 4.007497 -1.458123 -0.501862 9 1 0 1.796321 -2.540420 -0.219148 10 6 0 -0.560338 -1.343727 0.402556 11 6 0 -0.346545 1.543234 0.538902 12 1 0 2.230710 2.397095 0.215140 13 1 0 4.231770 1.008337 -0.266960 14 1 0 -0.204160 2.616809 0.301257 15 16 0 -2.412173 -0.134481 -0.529340 16 8 0 -1.776295 0.989978 -0.745514 17 8 0 -2.998890 -0.498862 0.737980 18 1 0 -0.720159 1.450470 1.576875 19 1 0 -0.595528 -2.368109 -0.012637 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3708585 0.6107996 0.5262192 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 335.2464510276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.932967079085E-01 A.U. after 24 cycles NFock= 23 Conv=0.63D-08 -V/T= 1.0027 ********************************************************************** 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 -- -1.25391 -1.09935 -1.08600 -0.99283 -0.97236 Alpha occ. eigenvalues -- -0.88211 -0.82826 -0.77396 -0.73732 -0.70772 Alpha occ. eigenvalues -- -0.62197 -0.60462 -0.58181 -0.57232 -0.56123 Alpha occ. eigenvalues -- -0.54033 -0.52269 -0.51680 -0.50502 -0.48993 Alpha occ. eigenvalues -- -0.45934 -0.44525 -0.43855 -0.43720 -0.43006 Alpha occ. eigenvalues -- -0.36998 -0.36002 -0.33723 -0.28594 Alpha virt. eigenvalues -- -0.05404 0.00614 0.01414 0.03557 0.05151 Alpha virt. eigenvalues -- 0.09527 0.10959 0.12893 0.15331 0.17157 Alpha virt. eigenvalues -- 0.17470 0.17956 0.18374 0.18795 0.18990 Alpha virt. eigenvalues -- 0.19075 0.20747 0.21126 0.22045 0.22745 Alpha virt. eigenvalues -- 0.23191 0.24119 0.27191 0.31447 0.31626 Alpha virt. eigenvalues -- 0.32384 0.33240 0.36313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055226 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.273741 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.782228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.197028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075136 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225629 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.820034 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860873 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837890 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.652127 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.953133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861892 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846869 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869843 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.729591 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.556862 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.698449 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844947 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.858504 Mulliken charges: 1 1 C -0.055226 2 C -0.273741 3 C 0.217772 4 C -0.197028 5 C -0.075136 6 C -0.225629 7 H 0.179966 8 H 0.139127 9 H 0.162110 10 C -0.652127 11 C 0.046867 12 H 0.138108 13 H 0.153131 14 H 0.130157 15 S 1.270409 16 O -0.556862 17 O -0.698449 18 H 0.155053 19 H 0.141496 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083901 2 C -0.111630 3 C 0.217772 4 C -0.197028 5 C 0.062972 6 C -0.072497 10 C -0.330664 11 C 0.332077 15 S 1.270409 16 O -0.556862 17 O -0.698449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9147 Y= 2.0821 Z= -1.7559 Tot= 3.3293 N-N= 3.352464510276D+02 E-N=-5.991730720883D+02 KE=-3.430495582616D+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 -0.010704423 -0.013777694 0.000062113 2 6 0.021025471 -0.002184364 -0.008627411 3 6 -0.050603498 -0.013574738 0.008301727 4 6 -0.054089926 0.021716034 -0.002999713 5 6 0.017234352 0.001684534 -0.008954367 6 6 -0.005539381 0.016654980 0.002352726 7 1 -0.013885110 0.013518901 -0.018263041 8 1 0.000341563 -0.000028699 0.000532235 9 1 -0.000591681 0.000245713 0.000251317 10 6 0.032030244 -0.003777174 -0.008285786 11 6 0.043368416 -0.004543018 -0.002024963 12 1 0.000409540 -0.000126255 0.000146975 13 1 -0.000439462 -0.000174194 0.000723644 14 1 -0.011988137 -0.011588842 -0.009240093 15 16 -0.052071836 -0.179454638 0.076204071 16 8 0.133507803 0.172614614 -0.003717947 17 8 -0.023010402 0.000598031 -0.005555216 18 1 -0.018391207 -0.011780404 -0.019795815 19 1 -0.006602324 0.013977214 -0.001110455 ------------------------------------------------------------------- Cartesian Forces: Max 0.179454638 RMS 0.042271993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200904774 RMS 0.034388353 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00736 0.00983 0.01517 0.01693 Eigenvalues --- 0.02007 0.02076 0.02089 0.02104 0.02117 Eigenvalues --- 0.02119 0.02129 0.05514 0.06195 0.06458 Eigenvalues --- 0.06907 0.08864 0.11424 0.13778 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22020 0.22486 0.24469 0.24978 Eigenvalues --- 0.24990 0.25000 0.25000 0.32141 0.32291 Eigenvalues --- 0.32733 0.32913 0.33040 0.34162 0.34871 Eigenvalues --- 0.34898 0.34994 0.35001 0.41244 0.41555 Eigenvalues --- 0.44725 0.45320 0.45848 0.46191 0.98995 Eigenvalues --- 2.00282 RFO step: Lambda=-1.94601816D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.22935252 RMS(Int)= 0.01124583 Iteration 2 RMS(Cart)= 0.01708018 RMS(Int)= 0.00111212 Iteration 3 RMS(Cart)= 0.00015621 RMS(Int)= 0.00110644 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00110644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.00354 0.00000 -0.00272 -0.00272 2.63453 R2 2.64465 0.01885 0.00000 0.01520 0.01519 2.65984 R3 2.05841 0.00021 0.00000 0.00020 0.00020 2.05861 R4 2.65589 0.01115 0.00000 0.00899 0.00900 2.66489 R5 2.05672 -0.00019 0.00000 -0.00018 -0.00018 2.05654 R6 2.66177 -0.00863 0.00000 -0.00720 -0.00719 2.65458 R7 2.80358 -0.02359 0.00000 -0.02291 -0.02291 2.78067 R8 2.64717 0.00689 0.00000 0.00544 0.00545 2.65261 R9 2.83888 -0.07385 0.00000 -0.07451 -0.07451 2.76437 R10 2.63826 -0.00749 0.00000 -0.00587 -0.00589 2.63237 R11 2.05885 -0.00007 0.00000 -0.00007 -0.00007 2.05879 R12 2.05684 -0.00053 0.00000 -0.00051 -0.00051 2.05633 R13 2.10314 -0.01582 0.00000 -0.01592 -0.01592 2.08722 R14 2.08982 -0.01247 0.00000 -0.01236 -0.01236 2.07746 R15 2.09522 -0.01081 0.00000 -0.01078 -0.01078 2.08444 R16 3.77945 -0.08317 0.00000 -0.15287 -0.15287 3.62659 R17 2.09204 -0.01082 0.00000 -0.01075 -0.01075 2.08129 R18 2.47509 0.20090 0.00000 0.04760 0.04760 2.52269 R19 2.72744 0.00560 0.00000 0.00246 0.00246 2.72990 A1 2.09814 0.00527 0.00000 0.00714 0.00710 2.10524 A2 2.09220 -0.00246 0.00000 -0.00331 -0.00331 2.08889 A3 2.09284 -0.00281 0.00000 -0.00382 -0.00382 2.08902 A4 2.09963 -0.00596 0.00000 -0.00726 -0.00727 2.09236 A5 2.08984 0.00371 0.00000 0.00472 0.00471 2.09455 A6 2.09368 0.00228 0.00000 0.00261 0.00260 2.09628 A7 2.08223 -0.00539 0.00000 -0.00629 -0.00644 2.07579 A8 2.09652 0.03384 0.00000 0.03988 0.03969 2.13621 A9 2.10402 -0.02807 0.00000 -0.03265 -0.03283 2.07118 A10 2.09511 0.01770 0.00000 0.02045 0.02042 2.11553 A11 2.08063 -0.06800 0.00000 -0.07967 -0.07969 2.00094 A12 2.10678 0.05007 0.00000 0.05866 0.05859 2.16537 A13 2.09844 -0.01290 0.00000 -0.01605 -0.01609 2.08235 A14 2.09336 0.00686 0.00000 0.00864 0.00862 2.10198 A15 2.09138 0.00605 0.00000 0.00744 0.00742 2.09881 A16 2.09264 0.00133 0.00000 0.00217 0.00213 2.09477 A17 2.09533 -0.00058 0.00000 -0.00096 -0.00094 2.09439 A18 2.09520 -0.00075 0.00000 -0.00120 -0.00119 2.09401 A19 1.91819 0.02352 0.00000 0.03866 0.03805 1.95624 A20 1.96178 0.01191 0.00000 0.02141 0.02081 1.98260 A21 1.82839 0.00162 0.00000 0.01038 0.00929 1.83768 A22 1.97791 0.03536 0.00000 0.05843 0.05846 2.03637 A23 1.90110 -0.11055 0.00000 -0.14487 -0.14524 1.75585 A24 1.96468 0.03449 0.00000 0.03984 0.03373 1.99841 A25 1.79467 0.04987 0.00000 0.07032 0.07308 1.86775 A26 1.90227 -0.00266 0.00000 0.01283 0.01055 1.91282 A27 1.91526 -0.00770 0.00000 -0.03900 -0.04083 1.87443 A28 2.16401 0.02445 0.00000 0.02863 0.02863 2.19264 A29 2.06981 -0.07456 0.00000 -0.08731 -0.08731 1.98250 D1 -0.00437 -0.00384 0.00000 -0.00926 -0.00939 -0.01375 D2 -3.13726 -0.00771 0.00000 -0.01902 -0.01912 3.12681 D3 3.13573 0.00034 0.00000 0.00098 0.00089 3.13662 D4 0.00283 -0.00353 0.00000 -0.00878 -0.00884 -0.00600 D5 -0.01072 0.00318 0.00000 0.00790 0.00783 -0.00289 D6 3.13684 0.00300 0.00000 0.00722 0.00723 -3.13912 D7 3.13237 -0.00100 0.00000 -0.00234 -0.00245 3.12992 D8 -0.00326 -0.00118 0.00000 -0.00302 -0.00305 -0.00631 D9 0.01681 -0.00286 0.00000 -0.00696 -0.00669 0.01013 D10 -3.09382 -0.01643 0.00000 -0.04125 -0.04160 -3.13541 D11 -3.13350 0.00103 0.00000 0.00283 0.00306 -3.13043 D12 0.03906 -0.01255 0.00000 -0.03146 -0.03185 0.00721 D13 -0.01432 0.00994 0.00000 0.02422 0.02437 0.01005 D14 3.08841 0.00435 0.00000 0.00899 0.00975 3.09816 D15 3.09617 0.02470 0.00000 0.05998 0.05927 -3.12775 D16 -0.08428 0.01911 0.00000 0.04476 0.04464 -0.03964 D17 1.69158 0.02473 0.00000 0.05694 0.05739 1.74897 D18 -0.33738 0.00048 0.00000 0.00640 0.00601 -0.33137 D19 -1.41866 0.01056 0.00000 0.02172 0.02210 -1.39656 D20 2.83556 -0.01369 0.00000 -0.02883 -0.02928 2.80628 D21 -0.00060 -0.01063 0.00000 -0.02570 -0.02594 -0.02654 D22 3.13876 -0.00526 0.00000 -0.01234 -0.01262 3.12615 D23 -3.10274 -0.00228 0.00000 -0.00711 -0.00670 -3.10945 D24 0.03662 0.00309 0.00000 0.00625 0.00662 0.04324 D25 -2.82616 0.03818 0.00000 0.08620 0.08794 -2.73822 D26 -0.84010 0.05052 0.00000 0.11530 0.11407 -0.72602 D27 1.28822 -0.01416 0.00000 -0.00973 -0.01045 1.27778 D28 0.27631 0.03179 0.00000 0.06997 0.07184 0.34815 D29 2.26237 0.04412 0.00000 0.09906 0.09798 2.36035 D30 -1.89249 -0.02055 0.00000 -0.02596 -0.02654 -1.91904 D31 0.01318 0.00401 0.00000 0.00954 0.00959 0.02277 D32 -3.13438 0.00419 0.00000 0.01022 0.01019 -3.12419 D33 -3.12619 -0.00135 0.00000 -0.00380 -0.00371 -3.12990 D34 0.00944 -0.00117 0.00000 -0.00312 -0.00311 0.00633 D35 1.31881 -0.01572 0.00000 -0.03304 -0.02850 1.29032 D36 -2.86145 0.00013 0.00000 0.00435 0.00380 -2.85766 D37 -0.83919 0.01919 0.00000 0.03819 0.03421 -0.80499 D38 0.86724 0.04792 0.00000 0.09625 0.09625 0.96350 Item Value Threshold Converged? Maximum Force 0.200905 0.000450 NO RMS Force 0.034388 0.000300 NO Maximum Displacement 0.832833 0.001800 NO RMS Displacement 0.230223 0.001200 NO Predicted change in Energy=-8.967163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922133 -0.940238 -0.150671 2 6 0 1.626535 -1.448833 -0.070938 3 6 0 0.538393 -0.572693 0.121364 4 6 0 0.785314 0.806873 0.216952 5 6 0 2.086989 1.321783 0.112601 6 6 0 3.155691 0.444645 -0.057495 7 1 0 -1.195942 -1.104952 1.268547 8 1 0 3.760799 -1.620419 -0.294609 9 1 0 1.456047 -2.520138 -0.158018 10 6 0 -0.849952 -1.049955 0.221070 11 6 0 -0.413733 1.632835 0.358276 12 1 0 2.262416 2.395261 0.174252 13 1 0 4.170888 0.830835 -0.123347 14 1 0 -0.327427 2.688076 0.048911 15 16 0 -2.056203 -0.399886 -0.469876 16 8 0 -1.584267 0.773691 -0.896593 17 8 0 -2.766563 -0.621235 0.768374 18 1 0 -0.893355 1.576122 1.348104 19 1 0 -0.998381 -2.060027 -0.186699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394131 0.000000 3 C 2.427202 1.410197 0.000000 4 C 2.784518 2.424612 1.404745 0.000000 5 C 2.425596 2.814608 2.446889 1.403702 0.000000 6 C 1.407527 2.433877 2.813755 2.413549 1.392992 7 H 4.358882 3.143064 2.146450 2.947253 4.242981 8 H 1.089369 2.152801 3.413893 3.873881 3.409401 9 H 2.155353 1.088276 2.170872 3.414599 3.902778 10 C 3.791946 2.525344 1.471469 2.474251 3.776576 11 C 4.243552 3.720698 2.413923 1.462839 2.531940 12 H 3.415604 3.904039 3.432754 2.169477 1.089463 13 H 2.167218 3.416630 3.901896 3.402718 2.153911 14 H 4.874848 4.576719 3.374539 2.192112 2.774928 15 S 5.017739 3.849935 2.666713 3.162629 4.524320 16 O 4.878688 3.991312 2.711950 2.618396 3.846687 17 O 5.771280 4.548481 3.368043 3.867737 5.268997 18 H 4.810026 4.184959 2.858706 2.165451 3.236296 19 H 4.077457 2.697618 2.160727 3.400532 4.587563 6 7 8 9 10 6 C 0.000000 7 H 4.805866 0.000000 8 H 2.164918 5.222877 0.000000 9 H 3.418894 3.327294 2.477909 0.000000 10 C 4.284461 1.104510 4.674439 2.760938 0.000000 11 C 3.784897 2.989301 5.332601 4.583647 2.721483 12 H 2.157904 5.040755 4.311690 4.992172 4.643117 13 H 1.088165 5.872606 2.491215 4.312839 5.372599 14 H 4.144445 4.077854 5.949348 5.509002 3.778299 15 S 5.295955 2.063802 5.946254 4.114441 1.534613 16 O 4.824890 2.892737 5.887604 4.542941 2.261432 17 O 6.073817 1.717849 6.688405 4.721702 2.038808 18 H 4.432914 2.699268 5.880267 4.956556 2.858036 19 H 4.852462 1.751839 4.780658 2.497347 1.099343 11 12 13 14 15 11 C 0.000000 12 H 2.788715 0.000000 13 H 4.679093 2.485610 0.000000 14 H 1.103037 2.609356 4.869688 0.000000 15 S 2.741441 5.184421 6.356998 3.576775 0.000000 16 O 1.919107 4.309660 5.807149 2.477599 1.334951 17 O 3.284025 5.894307 7.143661 4.173554 1.444600 18 H 1.101369 3.465229 5.326085 1.801283 2.926069 19 H 3.778365 5.532872 5.923043 4.801061 1.988780 16 17 18 19 16 O 0.000000 17 O 2.473005 0.000000 18 H 2.481918 2.945059 0.000000 19 H 2.979459 2.471590 3.948194 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 2.868489 -1.066190 -0.136422 2 6 0 1.546170 -1.497954 -0.043397 3 6 0 0.511899 -0.558245 0.146038 4 6 0 0.838932 0.805602 0.225286 5 6 0 2.167520 1.243061 0.107541 6 6 0 3.182474 0.303714 -0.059562 7 1 0 -1.242679 -0.977103 1.309336 8 1 0 3.665379 -1.795313 -0.278097 9 1 0 1.313349 -2.558418 -0.117916 10 6 0 -0.901062 -0.953145 0.259257 11 6 0 -0.309301 1.701119 0.364956 12 1 0 2.405227 2.305144 0.156578 13 1 0 4.217872 0.629687 -0.135696 14 1 0 -0.164088 2.746310 0.043741 15 16 0 -2.072211 -0.241445 -0.431343 16 8 0 -1.535951 0.898298 -0.873503 17 8 0 -2.785943 -0.408356 0.813485 18 1 0 -0.784806 1.682598 1.358217 19 1 0 -1.110449 -1.957095 -0.136718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5041813 0.7166620 0.6053628 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 346.6956962832 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998766 0.042045 0.009164 0.024775 Ang= 5.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135711041509 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0039 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 -0.001866254 0.000909006 -0.000261011 2 6 0.000897572 0.001166021 -0.000932722 3 6 0.016966775 -0.008522285 0.000629911 4 6 -0.015912197 0.004564098 -0.005496683 5 6 0.003742484 -0.001059194 -0.001383373 6 6 -0.001749667 -0.000884825 0.000323929 7 1 0.022715469 -0.014932797 0.044664484 8 1 0.000188759 0.000371284 0.000357479 9 1 -0.000073988 0.000467276 0.000598371 10 6 0.193575494 -0.119220500 0.042761840 11 6 -0.008289838 0.005987972 -0.023200287 12 1 -0.000790755 -0.000546262 -0.000135604 13 1 0.000085408 -0.000577887 0.000060018 14 1 -0.007633721 -0.011526113 -0.007165171 15 16 -0.183882618 -0.047844020 -0.063220237 16 8 0.086426471 0.220643756 -0.023221855 17 8 -0.113284556 0.013062909 0.042294133 18 1 -0.010665093 -0.006824664 -0.013293397 19 1 0.019550255 -0.035233777 0.006620178 ------------------------------------------------------------------- Cartesian Forces: Max 0.220643756 RMS 0.054838986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.833877153 RMS 0.194318402 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.24D-02 DEPred=-8.97D-02 R=-4.73D-01 Trust test=-4.73D-01 RLast= 3.90D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44342. Iteration 1 RMS(Cart)= 0.09813085 RMS(Int)= 0.00219244 Iteration 2 RMS(Cart)= 0.00517327 RMS(Int)= 0.00026887 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00026879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63453 -0.06020 0.00121 0.00000 0.00121 2.63573 R2 2.65984 -0.08682 -0.00673 0.00000 -0.00673 2.65311 R3 2.05861 -0.00013 -0.00009 0.00000 -0.00009 2.05852 R4 2.66489 0.02498 -0.00399 0.00000 -0.00399 2.66089 R5 2.05654 -0.00050 0.00008 0.00000 0.00008 2.05662 R6 2.65458 0.20806 0.00319 0.00000 0.00318 2.65777 R7 2.78067 -0.16121 0.01016 0.00000 0.01016 2.79083 R8 2.65261 0.05968 -0.00241 0.00000 -0.00242 2.65020 R9 2.76437 0.28401 0.03304 0.00000 0.03304 2.79740 R10 2.63237 -0.02892 0.00261 0.00000 0.00261 2.63499 R11 2.05879 -0.00067 0.00003 0.00000 0.00003 2.05882 R12 2.05633 -0.00013 0.00023 0.00000 0.00023 2.05656 R13 2.08722 0.03599 0.00706 0.00000 0.00706 2.09428 R14 2.07746 0.02728 0.00548 0.00000 0.00548 2.08294 R15 2.08444 -0.00961 0.00478 0.00000 0.00478 2.08922 R16 3.62659 0.07420 0.06778 0.00000 0.06778 3.69437 R17 2.08129 -0.00695 0.00477 0.00000 0.00477 2.08605 R18 2.52269 0.12894 -0.02111 0.00000 -0.02111 2.50159 R19 2.72990 0.08996 -0.00109 0.00000 -0.00109 2.72881 A1 2.10524 -0.02989 -0.00315 0.00000 -0.00314 2.10210 A2 2.08889 0.01538 0.00147 0.00000 0.00147 2.09036 A3 2.08902 0.01465 0.00169 0.00000 0.00170 2.09071 A4 2.09236 0.08146 0.00323 0.00000 0.00323 2.09559 A5 2.09455 -0.04048 -0.00209 0.00000 -0.00208 2.09246 A6 2.09628 -0.04097 -0.00115 0.00000 -0.00115 2.09513 A7 2.07579 0.00376 0.00286 0.00000 0.00289 2.07868 A8 2.13621 -0.33774 -0.01760 0.00000 -0.01755 2.11865 A9 2.07118 0.33418 0.01456 0.00000 0.01461 2.08579 A10 2.11553 -0.20007 -0.00905 0.00000 -0.00905 2.10648 A11 2.00094 0.80149 0.03534 0.00000 0.03534 2.03628 A12 2.16537 -0.59993 -0.02598 0.00000 -0.02597 2.13941 A13 2.08235 0.14490 0.00714 0.00000 0.00715 2.08950 A14 2.10198 -0.07308 -0.00382 0.00000 -0.00382 2.09816 A15 2.09881 -0.07166 -0.00329 0.00000 -0.00329 2.09552 A16 2.09477 0.00067 -0.00094 0.00000 -0.00094 2.09384 A17 2.09439 -0.00087 0.00042 0.00000 0.00041 2.09480 A18 2.09401 0.00021 0.00053 0.00000 0.00052 2.09454 A19 1.95624 -0.05583 -0.01687 0.00000 -0.01672 1.93951 A20 1.98260 -0.03458 -0.00923 0.00000 -0.00909 1.97351 A21 1.83768 0.00929 -0.00412 0.00000 -0.00385 1.83383 A22 2.03637 -0.33368 -0.02592 0.00000 -0.02597 2.01040 A23 1.75585 0.83388 0.06440 0.00000 0.06454 1.82040 A24 1.99841 0.02667 -0.01496 0.00000 -0.01348 1.98493 A25 1.86775 -0.41217 -0.03241 0.00000 -0.03309 1.83467 A26 1.91282 0.06328 -0.00468 0.00000 -0.00414 1.90869 A27 1.87443 -0.15251 0.01810 0.00000 0.01857 1.89300 A28 2.19264 -0.03466 -0.01269 0.00000 -0.01269 2.17994 A29 1.98250 0.52325 0.03871 0.00000 0.03871 2.02122 D1 -0.01375 0.01605 0.00416 0.00000 0.00419 -0.00956 D2 3.12681 0.03378 0.00848 0.00000 0.00850 3.13531 D3 3.13662 -0.00342 -0.00040 0.00000 -0.00038 3.13625 D4 -0.00600 0.01431 0.00392 0.00000 0.00393 -0.00207 D5 -0.00289 -0.01246 -0.00347 0.00000 -0.00346 -0.00634 D6 -3.13912 -0.01510 -0.00321 0.00000 -0.00321 3.14086 D7 3.12992 0.00701 0.00109 0.00000 0.00111 3.13103 D8 -0.00631 0.00437 0.00135 0.00000 0.00136 -0.00495 D9 0.01013 0.01076 0.00296 0.00000 0.00290 0.01302 D10 -3.13541 0.07179 0.01844 0.00000 0.01853 -3.11688 D11 -3.13043 -0.00699 -0.00136 0.00000 -0.00142 -3.13185 D12 0.00721 0.05404 0.01412 0.00000 0.01422 0.02143 D13 0.01005 -0.04376 -0.01081 0.00000 -0.01085 -0.00080 D14 3.09816 -0.03161 -0.00432 0.00000 -0.00451 3.09365 D15 -3.12775 -0.10098 -0.02628 0.00000 -0.02611 3.12933 D16 -0.03964 -0.08883 -0.01980 0.00000 -0.01977 -0.05940 D17 1.74897 -0.05702 -0.02545 0.00000 -0.02557 1.72341 D18 -0.33137 -0.00400 -0.00267 0.00000 -0.00257 -0.33394 D19 -1.39656 0.00314 -0.00980 0.00000 -0.00990 -1.40645 D20 2.80628 0.05616 0.01298 0.00000 0.01310 2.81938 D21 -0.02654 0.04646 0.01150 0.00000 0.01156 -0.01498 D22 3.12615 0.03034 0.00559 0.00000 0.00566 3.13181 D23 -3.10945 -0.01231 0.00297 0.00000 0.00287 -3.10657 D24 0.04324 -0.02844 -0.00294 0.00000 -0.00303 0.04021 D25 -2.73822 -0.15423 -0.03899 0.00000 -0.03942 -2.77765 D26 -0.72602 -0.26172 -0.05058 0.00000 -0.05032 -0.77635 D27 1.27778 0.06097 0.00463 0.00000 0.00485 1.28262 D28 0.34815 -0.12596 -0.03185 0.00000 -0.03232 0.31584 D29 2.36035 -0.23345 -0.04345 0.00000 -0.04321 2.31713 D30 -1.91904 0.08924 0.01177 0.00000 0.01195 -1.90708 D31 0.02277 -0.01593 -0.00425 0.00000 -0.00426 0.01850 D32 -3.12419 -0.01330 -0.00452 0.00000 -0.00451 -3.12870 D33 -3.12990 0.00014 0.00165 0.00000 0.00163 -3.12827 D34 0.00633 0.00278 0.00138 0.00000 0.00138 0.00771 D35 1.29032 0.38441 0.01264 0.00000 0.01154 1.30186 D36 -2.85766 0.23861 -0.00168 0.00000 -0.00156 -2.85922 D37 -0.80499 0.02298 -0.01517 0.00000 -0.01420 -0.81918 D38 0.96350 0.17943 -0.04268 0.00000 -0.04268 0.92082 Item Value Threshold Converged? Maximum Force 0.833877 0.000450 NO RMS Force 0.194318 0.000300 NO Maximum Displacement 0.380641 0.001800 NO RMS Displacement 0.101962 0.001200 NO Predicted change in Energy=-1.078884D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956589 -0.936432 -0.156701 2 6 0 1.670188 -1.466335 -0.057924 3 6 0 0.568598 -0.612047 0.140544 4 6 0 0.784709 0.775359 0.220824 5 6 0 2.077722 1.306228 0.106414 6 6 0 3.163498 0.449558 -0.071031 7 1 0 -1.098386 -1.209722 1.345955 8 1 0 3.805861 -1.602237 -0.305231 9 1 0 1.519471 -2.541657 -0.131444 10 6 0 -0.802034 -1.143989 0.280094 11 6 0 -0.416794 1.627610 0.367159 12 1 0 2.235152 2.382908 0.160643 13 1 0 4.170224 0.855630 -0.148309 14 1 0 -0.282522 2.684728 0.072621 15 16 0 -2.257630 -0.250601 -0.587462 16 8 0 -1.688241 0.895798 -0.925052 17 8 0 -2.943765 -0.496807 0.659054 18 1 0 -0.873708 1.582643 1.371045 19 1 0 -0.909550 -2.168893 -0.110997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394770 0.000000 3 C 2.428185 1.408083 0.000000 4 C 2.791025 2.426308 1.406429 0.000000 5 C 2.423048 2.807169 2.440983 1.402424 0.000000 6 C 1.403965 2.429155 2.811632 2.418670 1.394375 7 H 4.333069 3.114760 2.142211 2.958465 4.237231 8 H 1.089321 2.154235 3.414537 3.880343 3.408092 9 H 2.154691 1.088318 2.168301 3.415635 3.895438 10 C 3.789607 2.515958 1.476844 2.491016 3.785065 11 C 4.269480 3.756154 2.457319 1.480323 2.528613 12 H 3.411626 3.896618 3.427471 2.166015 1.089479 13 H 2.164362 3.413191 3.899899 3.406525 2.155572 14 H 4.863869 4.589275 3.405546 2.192404 2.733524 15 S 5.276741 4.145621 2.940782 3.310852 4.658374 16 O 5.051918 4.196502 2.915890 2.728190 3.926175 17 O 5.972680 4.768921 3.552299 3.963832 5.363923 18 H 4.832279 4.220146 2.900180 2.173721 3.222830 19 H 4.058089 2.674220 2.161473 3.413099 4.587759 6 7 8 9 10 6 C 0.000000 7 H 4.787977 0.000000 8 H 2.162717 5.189617 0.000000 9 H 3.413772 3.287847 2.477961 0.000000 10 C 4.288138 1.108245 4.667472 2.740844 0.000000 11 C 3.794511 3.077834 5.358623 4.623907 2.799598 12 H 2.157161 5.042264 4.308776 4.984862 4.655939 13 H 1.088284 5.852927 2.489677 4.309099 5.376370 14 H 4.109948 4.177769 5.935968 5.532081 3.869368 15 S 5.490496 2.449869 6.218721 4.441101 1.915608 16 O 4.946500 3.152557 6.067085 4.768157 2.529519 17 O 6.223126 2.094159 6.907190 4.972602 2.269244 18 H 4.434242 2.801502 5.903535 4.999463 2.937657 19 H 4.842273 1.754531 4.753307 2.457542 1.102244 11 12 13 14 15 11 C 0.000000 12 H 2.765129 0.000000 13 H 4.680000 2.484459 0.000000 14 H 1.105567 2.537228 4.818854 0.000000 15 S 2.797794 5.261190 6.537117 3.599016 0.000000 16 O 1.954977 4.333964 5.909870 2.484284 1.323783 17 O 3.314201 5.946625 7.286272 4.189067 1.444023 18 H 1.103893 3.430817 5.317728 1.802774 3.018571 19 H 3.858093 5.539118 5.912126 4.897399 2.392526 16 17 18 19 16 O 0.000000 17 O 2.454604 0.000000 18 H 2.531260 3.019301 0.000000 19 H 3.265176 2.743517 4.033827 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 2.987273 -0.980205 -0.198225 2 6 0 1.694414 -1.487700 -0.070377 3 6 0 0.614449 -0.615743 0.166406 4 6 0 0.858169 0.766564 0.255131 5 6 0 2.157237 1.275073 0.111489 6 6 0 3.221914 0.400795 -0.103880 7 1 0 -1.030520 -1.196021 1.409959 8 1 0 3.819860 -1.659679 -0.376369 9 1 0 1.521988 -2.559252 -0.150888 10 6 0 -0.761547 -1.124187 0.337252 11 6 0 -0.323085 1.638861 0.442466 12 1 0 2.335883 2.348070 0.172551 13 1 0 4.233535 0.789332 -0.203996 14 1 0 -0.177249 2.696482 0.155327 15 16 0 -2.223050 -0.195213 -0.481632 16 8 0 -1.641830 0.944234 -0.822579 17 8 0 -2.880108 -0.442352 0.780271 18 1 0 -0.753805 1.591371 1.457751 19 1 0 -0.898337 -2.142692 -0.061341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4461102 0.6668183 0.5686947 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1541279530 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999567 0.025177 0.005149 0.014340 Ang= 3.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.016996 -0.004077 -0.010415 Ang= -2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.525726565209E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0015 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 -0.004618763 -0.003610596 -0.000134558 2 6 0.007334104 0.000252709 -0.003142695 3 6 -0.014880372 -0.007600087 0.001568384 4 6 -0.030729369 0.009279957 -0.005616628 5 6 0.007537748 0.000379324 -0.003883606 6 6 -0.002636366 0.004896840 0.001116603 7 1 0.000077002 0.002748295 0.000244919 8 1 0.000309456 0.000155155 0.000346046 9 1 -0.000381316 0.000286414 0.000398798 10 6 0.031313412 -0.026151745 -0.015812370 11 6 0.008744554 0.001063303 -0.017967245 12 1 -0.000206393 -0.000332670 -0.000020400 13 1 -0.000122495 -0.000360520 0.000278292 14 1 -0.009591731 -0.011352184 -0.008341100 15 16 -0.045210914 -0.162999309 0.054134758 16 8 0.118274608 0.199217598 -0.006490531 17 8 -0.055584896 0.005755971 0.015769344 18 1 -0.013937021 -0.009331536 -0.015888305 19 1 0.004308754 -0.002296920 0.003440295 ------------------------------------------------------------------- Cartesian Forces: Max 0.199217598 RMS 0.040471531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.197354506 RMS 0.034395946 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00799 0.00985 0.01527 0.01728 Eigenvalues --- 0.02058 0.02084 0.02097 0.02108 0.02117 Eigenvalues --- 0.02122 0.02130 0.05273 0.05325 0.06723 Eigenvalues --- 0.07616 0.08811 0.11063 0.13116 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.21999 0.22197 0.22875 0.24420 0.24536 Eigenvalues --- 0.24993 0.25000 0.30837 0.32283 0.32689 Eigenvalues --- 0.32884 0.33026 0.33927 0.34871 0.34898 Eigenvalues --- 0.34994 0.35001 0.40652 0.41536 0.44666 Eigenvalues --- 0.45187 0.45815 0.46140 0.97728 1.59532 Eigenvalues --- 2.86253 RFO step: Lambda=-1.53579172D-01 EMin= 2.09598172D-03 Quartic linear search produced a step of -0.00919. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.06593422 RMS(Int)= 0.00400869 Iteration 2 RMS(Cart)= 0.00366488 RMS(Int)= 0.00011544 Iteration 3 RMS(Cart)= 0.00002570 RMS(Int)= 0.00011488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63573 -0.01172 0.00001 -0.00544 -0.00542 2.63031 R2 2.65311 -0.00967 -0.00008 0.00363 0.00354 2.65665 R3 2.05852 0.00010 0.00000 0.00014 0.00013 2.05865 R4 2.66089 0.00744 -0.00005 0.00708 0.00704 2.66793 R5 2.05662 -0.00026 0.00000 -0.00019 -0.00019 2.05644 R6 2.65777 0.04255 0.00004 0.01158 0.01163 2.66939 R7 2.79083 -0.02502 0.00012 -0.02091 -0.02079 2.77004 R8 2.65020 0.01253 -0.00003 0.00708 0.00705 2.65725 R9 2.79740 0.01278 0.00038 -0.02875 -0.02837 2.76904 R10 2.63499 -0.00842 0.00003 -0.00586 -0.00583 2.62916 R11 2.05882 -0.00036 0.00000 -0.00018 -0.00018 2.05864 R12 2.05656 -0.00027 0.00000 -0.00034 -0.00034 2.05622 R13 2.09428 0.00005 0.00008 -0.00729 -0.00721 2.08707 R14 2.08294 0.00049 0.00006 -0.00550 -0.00543 2.07751 R15 2.08922 -0.00980 0.00006 -0.00912 -0.00906 2.08016 R16 3.69437 -0.06900 0.00078 -0.11268 -0.11190 3.58247 R17 2.08605 -0.00830 0.00006 -0.00846 -0.00841 2.07765 R18 2.50159 0.19735 -0.00024 0.04445 0.04421 2.54579 R19 2.72881 0.03904 -0.00001 0.00824 0.00823 2.73703 A1 2.10210 -0.00221 -0.00004 0.00041 0.00037 2.10247 A2 2.09036 0.00142 0.00002 0.00010 0.00012 2.09048 A3 2.09071 0.00078 0.00002 -0.00052 -0.00050 2.09021 A4 2.09559 0.01377 0.00004 0.00410 0.00414 2.09973 A5 2.09246 -0.00641 -0.00002 -0.00131 -0.00134 2.09113 A6 2.09513 -0.00736 -0.00001 -0.00278 -0.00280 2.09233 A7 2.07868 -0.00535 0.00003 -0.00467 -0.00464 2.07404 A8 2.11865 -0.05275 -0.00020 -0.00962 -0.00984 2.10881 A9 2.08579 0.05812 0.00017 0.01440 0.01454 2.10034 A10 2.10648 -0.02743 -0.00010 -0.00389 -0.00400 2.10248 A11 2.03628 0.11063 0.00041 0.02032 0.02071 2.05700 A12 2.13941 -0.08325 -0.00030 -0.01668 -0.01698 2.12243 A13 2.08950 0.02028 0.00008 0.00395 0.00402 2.09352 A14 2.09816 -0.01030 -0.00004 -0.00185 -0.00189 2.09627 A15 2.09552 -0.00999 -0.00004 -0.00213 -0.00217 2.09335 A16 2.09384 0.00094 -0.00001 0.00002 0.00000 2.09384 A17 2.09480 -0.00073 0.00000 -0.00013 -0.00012 2.09468 A18 2.09454 -0.00020 0.00001 0.00011 0.00013 2.09466 A19 1.93951 -0.00161 -0.00020 0.01291 0.01268 1.95219 A20 1.97351 -0.00615 -0.00011 0.00305 0.00291 1.97642 A21 1.83383 0.00141 -0.00005 0.00193 0.00181 1.83564 A22 2.01040 -0.03711 -0.00030 -0.00356 -0.00411 2.00629 A23 1.82040 0.06058 0.00074 -0.02811 -0.02725 1.79315 A24 1.98493 0.02817 -0.00019 0.04070 0.04015 2.02508 A25 1.83467 -0.02435 -0.00037 0.01285 0.01244 1.84710 A26 1.90869 0.00782 -0.00006 0.00394 0.00356 1.91224 A27 1.89300 -0.03886 0.00020 -0.03268 -0.03204 1.86096 A28 2.17994 0.00202 -0.00015 0.01363 0.01348 2.19343 A29 2.02122 0.03322 0.00045 -0.02172 -0.02127 1.99995 D1 -0.00956 -0.00045 0.00005 -0.00323 -0.00316 -0.01272 D2 3.13531 -0.00128 0.00010 -0.00648 -0.00637 3.12894 D3 3.13625 0.00009 0.00000 0.00016 0.00018 3.13642 D4 -0.00207 -0.00073 0.00005 -0.00308 -0.00303 -0.00510 D5 -0.00634 0.00085 -0.00004 0.00293 0.00290 -0.00345 D6 3.14086 0.00025 -0.00004 0.00238 0.00234 -3.13998 D7 3.13103 0.00030 0.00001 -0.00047 -0.00044 3.13059 D8 -0.00495 -0.00029 0.00002 -0.00101 -0.00099 -0.00594 D9 0.01302 -0.00121 0.00003 -0.00293 -0.00293 0.01009 D10 -3.11688 -0.00302 0.00021 -0.01399 -0.01374 -3.13062 D11 -3.13185 -0.00038 -0.00002 0.00033 0.00028 -3.13157 D12 0.02143 -0.00219 0.00016 -0.01074 -0.01052 0.01090 D13 -0.00080 0.00238 -0.00012 0.00941 0.00927 0.00848 D14 3.09365 -0.00116 -0.00005 0.00310 0.00297 3.09662 D15 3.12933 0.00341 -0.00030 0.02011 0.01986 -3.13399 D16 -0.05940 -0.00014 -0.00023 0.01379 0.01356 -0.04585 D17 1.72341 0.00260 -0.00029 0.02026 0.02001 1.74342 D18 -0.33394 0.00599 -0.00003 0.00693 0.00689 -0.32705 D19 -1.40645 0.00121 -0.00011 0.00928 0.00917 -1.39728 D20 2.81938 0.00460 0.00015 -0.00406 -0.00395 2.81543 D21 -0.01498 -0.00198 0.00013 -0.00974 -0.00960 -0.02457 D22 3.13181 -0.00017 0.00006 -0.00434 -0.00425 3.12756 D23 -3.10657 -0.00367 0.00004 -0.00409 -0.00411 -3.11068 D24 0.04021 -0.00185 -0.00003 0.00132 0.00124 0.04145 D25 -2.77765 0.00910 -0.00045 0.03673 0.03639 -2.74126 D26 -0.77635 -0.00038 -0.00059 0.03270 0.03238 -0.74397 D27 1.28262 0.00563 0.00005 -0.00341 -0.00369 1.27893 D28 0.31584 0.00726 -0.00036 0.03069 0.03041 0.34624 D29 2.31713 -0.00222 -0.00050 0.02665 0.02640 2.34353 D30 -1.90708 0.00379 0.00013 -0.00945 -0.00968 -1.91676 D31 0.01850 0.00055 -0.00005 0.00355 0.00349 0.02199 D32 -3.12870 0.00115 -0.00005 0.00409 0.00404 -3.12466 D33 -3.12827 -0.00126 0.00002 -0.00185 -0.00185 -3.13013 D34 0.00771 -0.00067 0.00002 -0.00131 -0.00130 0.00641 D35 1.30186 0.06998 0.00016 0.07018 0.07065 1.37251 D36 -2.85922 0.04521 -0.00002 0.05880 0.05879 -2.80042 D37 -0.81918 0.02345 -0.00018 0.05449 0.05398 -0.76521 D38 0.92082 0.09617 -0.00049 0.12201 0.12152 1.04234 Item Value Threshold Converged? Maximum Force 0.197355 0.000450 NO RMS Force 0.034396 0.000300 NO Maximum Displacement 0.290374 0.001800 NO RMS Displacement 0.066209 0.001200 NO Predicted change in Energy=-4.191999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965740 -0.930403 -0.148522 2 6 0 1.685716 -1.470601 -0.064193 3 6 0 0.568270 -0.628817 0.125333 4 6 0 0.773405 0.765932 0.214664 5 6 0 2.067770 1.304539 0.106034 6 6 0 3.160045 0.459221 -0.061481 7 1 0 -1.117873 -1.260275 1.279372 8 1 0 3.822380 -1.588375 -0.289999 9 1 0 1.546294 -2.546843 -0.144730 10 6 0 -0.783292 -1.186618 0.229425 11 6 0 -0.406253 1.623989 0.353519 12 1 0 2.217806 2.382055 0.162681 13 1 0 4.163738 0.873827 -0.129820 14 1 0 -0.262929 2.666374 0.030116 15 16 0 -2.244758 -0.251342 -0.444725 16 8 0 -1.625252 0.862024 -0.882345 17 8 0 -3.086425 -0.343148 0.730418 18 1 0 -0.901807 1.607805 1.334815 19 1 0 -0.863192 -2.207598 -0.170361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391900 0.000000 3 C 2.431833 1.411810 0.000000 4 C 2.795673 2.431492 1.412581 0.000000 5 C 2.422006 2.806483 2.446781 1.406157 0.000000 6 C 1.405840 2.428552 2.817094 2.422060 1.391290 7 H 4.338617 3.116010 2.138604 2.969184 4.254799 8 H 1.089392 2.151788 3.417965 3.885061 3.406530 9 H 2.151214 1.088219 2.169859 3.420672 3.894607 10 C 3.776735 2.502570 1.465843 2.497194 3.788092 11 C 4.259965 3.758631 2.465137 1.465311 2.506808 12 H 3.410078 3.895838 3.433324 2.168144 1.089385 13 H 2.165825 3.411927 3.905180 3.409496 2.152724 14 H 4.836633 4.573913 3.399742 2.172493 2.700466 15 S 5.262903 4.132799 2.894924 3.252530 4.617575 16 O 4.982820 4.131952 2.837175 2.639360 3.848523 17 O 6.143786 4.967484 3.715445 4.048994 5.447059 18 H 4.858056 4.257826 2.937082 2.183993 3.228043 19 H 4.036388 2.655442 2.151528 3.415930 4.582798 6 7 8 9 10 6 C 0.000000 7 H 4.801576 0.000000 8 H 2.164153 5.193908 0.000000 9 H 3.412850 3.283460 2.473931 0.000000 10 C 4.282910 1.104428 4.652249 2.723448 0.000000 11 C 3.774571 3.111685 5.349275 4.632119 2.838498 12 H 2.152987 5.063627 4.306262 4.983921 4.663311 13 H 1.088103 5.868188 2.490908 4.307229 5.370996 14 H 4.073900 4.208342 5.907209 5.521004 3.893077 15 S 5.464766 2.293540 6.214641 4.442003 1.861479 16 O 4.871872 3.071580 6.002669 4.714144 2.478278 17 O 6.347384 2.240015 7.093902 5.204252 2.503370 18 H 4.446069 2.876741 5.930728 5.044140 3.007447 19 H 4.828065 1.750432 4.727827 2.433386 1.099369 11 12 13 14 15 11 C 0.000000 12 H 2.738023 0.000000 13 H 4.656305 2.479306 0.000000 14 H 1.100772 2.500491 4.778513 0.000000 15 S 2.744842 5.217106 6.514138 3.558959 0.000000 16 O 1.895761 4.262824 5.837708 2.438071 1.347175 17 O 3.345893 5.990319 7.401750 4.185663 1.448376 18 H 1.099444 3.421307 5.323873 1.797491 2.902879 19 H 3.894137 5.537904 5.896343 4.914887 2.410589 16 17 18 19 16 O 0.000000 17 O 2.487663 0.000000 18 H 2.448542 2.990664 0.000000 19 H 3.241950 3.038148 4.101749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010516 -0.956969 -0.140635 2 6 0 1.725585 -1.484265 -0.049531 3 6 0 0.617416 -0.631067 0.143395 4 6 0 0.836787 0.761740 0.229136 5 6 0 2.135932 1.287256 0.113670 6 6 0 3.218995 0.430816 -0.057126 7 1 0 -1.069697 -1.243584 1.306193 8 1 0 3.859936 -1.623683 -0.284694 9 1 0 1.575125 -2.559217 -0.127382 10 6 0 -0.739134 -1.175217 0.254616 11 6 0 -0.333659 1.631732 0.371639 12 1 0 2.296910 2.363332 0.167582 13 1 0 4.226437 0.835302 -0.130760 14 1 0 -0.181452 2.672036 0.045603 15 16 0 -2.194266 -0.226728 -0.414759 16 8 0 -1.565717 0.879608 -0.857283 17 8 0 -3.031501 -0.307971 0.764321 18 1 0 -0.824923 1.622307 1.355178 19 1 0 -0.830966 -2.196098 -0.142853 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5110958 0.6635979 0.5648121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0960514834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010851 0.004719 -0.001165 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.229473914184E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002540587 -0.001325871 -0.000277430 2 6 0.003023779 0.001085877 -0.002290051 3 6 -0.002797823 0.000608254 -0.001289425 4 6 -0.017666361 -0.000935632 -0.004444721 5 6 0.004627993 -0.000563796 -0.002128768 6 6 -0.001344166 0.001822147 0.000612801 7 1 0.006802537 -0.004595511 0.009680987 8 1 0.000339811 0.000269906 0.000380329 9 1 -0.000425241 0.000130442 0.000387891 10 6 0.003762720 -0.022942812 0.009751438 11 6 -0.006210055 -0.001485521 -0.024502022 12 1 -0.000475240 -0.000124294 -0.000097373 13 1 0.000126183 -0.000479807 0.000105727 14 1 -0.008918604 -0.008010658 -0.007225288 15 16 -0.062191021 -0.130756847 0.027800093 16 8 0.110120573 0.176642932 -0.004564763 17 8 -0.018655313 0.001088356 0.011232853 18 1 -0.010117509 -0.008080592 -0.012482311 19 1 0.002538324 -0.002346575 -0.000649967 ------------------------------------------------------------------- Cartesian Forces: Max 0.176642932 RMS 0.034522413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.157020982 RMS 0.025342484 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -2.96D-02 DEPred=-4.19D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.5227D-01 6.9591D-01 Trust test= 7.07D-01 RLast= 2.32D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00758 0.00986 0.01527 0.01709 Eigenvalues --- 0.01994 0.02075 0.02090 0.02105 0.02117 Eigenvalues --- 0.02119 0.02130 0.05155 0.06134 0.07091 Eigenvalues --- 0.07923 0.11057 0.11669 0.15904 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.20186 Eigenvalues --- 0.21998 0.22631 0.23328 0.24358 0.24812 Eigenvalues --- 0.24971 0.29586 0.32147 0.32600 0.32854 Eigenvalues --- 0.33006 0.33242 0.34871 0.34898 0.34994 Eigenvalues --- 0.35001 0.39874 0.41533 0.44641 0.44939 Eigenvalues --- 0.45787 0.46099 0.76616 0.84805 1.06330 Eigenvalues --- 2.13874 RFO step: Lambda=-1.01144516D-01 EMin= 3.06522188D-03 Quartic linear search produced a step of 0.61976. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.06636647 RMS(Int)= 0.01035720 Iteration 2 RMS(Cart)= 0.01356114 RMS(Int)= 0.00067410 Iteration 3 RMS(Cart)= 0.00005052 RMS(Int)= 0.00067376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63031 -0.00700 -0.00336 -0.00706 -0.01042 2.61989 R2 2.65665 -0.00806 0.00220 0.00488 0.00706 2.66371 R3 2.05865 0.00005 0.00008 0.00020 0.00028 2.05894 R4 2.66793 0.00386 0.00436 0.00948 0.01387 2.68180 R5 2.05644 -0.00010 -0.00012 -0.00022 -0.00034 2.05610 R6 2.66939 0.03425 0.00720 0.02163 0.02885 2.69824 R7 2.77004 0.00062 -0.01288 -0.00985 -0.02274 2.74730 R8 2.65725 0.00767 0.00437 0.00960 0.01397 2.67122 R9 2.76904 0.01305 -0.01758 -0.04363 -0.06121 2.70782 R10 2.62916 -0.00542 -0.00361 -0.00855 -0.01219 2.61697 R11 2.05864 -0.00019 -0.00011 -0.00024 -0.00035 2.05829 R12 2.05622 -0.00007 -0.00021 -0.00042 -0.00063 2.05559 R13 2.08707 0.00745 -0.00447 -0.00354 -0.00801 2.07906 R14 2.07751 0.00223 -0.00337 -0.00657 -0.00993 2.06757 R15 2.08016 -0.00662 -0.00562 -0.01433 -0.01994 2.06021 R16 3.58247 -0.06017 -0.06935 -0.21118 -0.28053 3.30194 R17 2.07765 -0.00646 -0.00521 -0.01410 -0.01931 2.05834 R18 2.54579 0.15702 0.02740 0.07845 0.10584 2.65164 R19 2.73703 0.01989 0.00510 0.01115 0.01625 2.75328 A1 2.10247 -0.00074 0.00023 0.00240 0.00260 2.10507 A2 2.09048 0.00081 0.00007 -0.00031 -0.00023 2.09025 A3 2.09021 -0.00005 -0.00031 -0.00204 -0.00234 2.08787 A4 2.09973 0.01100 0.00257 0.00749 0.01006 2.10979 A5 2.09113 -0.00501 -0.00083 -0.00233 -0.00319 2.08794 A6 2.09233 -0.00599 -0.00174 -0.00515 -0.00691 2.08542 A7 2.07404 -0.00701 -0.00288 -0.01223 -0.01510 2.05893 A8 2.10881 -0.04261 -0.00610 -0.01964 -0.02580 2.08302 A9 2.10034 0.04961 0.00901 0.03186 0.04081 2.14115 A10 2.10248 -0.01700 -0.00248 -0.00047 -0.00293 2.09955 A11 2.05700 0.07394 0.01284 0.01651 0.02932 2.08632 A12 2.12243 -0.05684 -0.01052 -0.01605 -0.02658 2.09585 A13 2.09352 0.01365 0.00249 0.00345 0.00591 2.09943 A14 2.09627 -0.00728 -0.00117 -0.00216 -0.00332 2.09294 A15 2.09335 -0.00634 -0.00134 -0.00122 -0.00256 2.09079 A16 2.09384 0.00019 0.00000 -0.00049 -0.00054 2.09330 A17 2.09468 -0.00059 -0.00008 -0.00052 -0.00058 2.09410 A18 2.09466 0.00039 0.00008 0.00100 0.00110 2.09576 A19 1.95219 -0.01365 0.00786 -0.00481 0.00301 1.95520 A20 1.97642 -0.00418 0.00180 0.00129 0.00306 1.97948 A21 1.83564 0.00221 0.00112 -0.00036 0.00071 1.83635 A22 2.00629 -0.00994 -0.00255 0.03027 0.02504 2.03133 A23 1.79315 0.04343 -0.01689 -0.06208 -0.07814 1.71500 A24 2.02508 0.00580 0.02489 0.03624 0.05844 2.08353 A25 1.84710 -0.04060 0.00771 -0.01794 -0.00986 1.83725 A26 1.91224 0.00578 0.00220 0.00704 0.00637 1.91861 A27 1.86096 -0.00755 -0.01986 -0.00789 -0.02587 1.83509 A28 2.19343 -0.00090 0.00836 0.01771 0.02607 2.21950 A29 1.99995 0.04915 -0.01318 -0.01151 -0.02469 1.97525 D1 -0.01272 0.00185 -0.00196 0.00227 0.00024 -0.01249 D2 3.12894 0.00590 -0.00395 0.01293 0.00889 3.13783 D3 3.13642 -0.00147 0.00011 -0.00490 -0.00482 3.13160 D4 -0.00510 0.00259 -0.00188 0.00576 0.00383 -0.00127 D5 -0.00345 -0.00265 0.00180 -0.00650 -0.00470 -0.00815 D6 -3.13998 -0.00217 0.00145 -0.00406 -0.00260 3.14060 D7 3.13059 0.00067 -0.00027 0.00067 0.00036 3.13095 D8 -0.00594 0.00115 -0.00062 0.00312 0.00246 -0.00348 D9 0.01009 0.00318 -0.00182 0.00917 0.00738 0.01747 D10 -3.13062 0.01282 -0.00851 0.02923 0.02047 -3.11015 D11 -3.13157 -0.00087 0.00017 -0.00150 -0.00126 -3.13283 D12 0.01090 0.00877 -0.00652 0.01856 0.01183 0.02273 D13 0.00848 -0.00772 0.00575 -0.01676 -0.01098 -0.00250 D14 3.09662 -0.00736 0.00184 -0.01752 -0.01571 3.08092 D15 -3.13399 -0.01736 0.01231 -0.03674 -0.02457 3.12463 D16 -0.04585 -0.01699 0.00840 -0.03750 -0.02930 -0.07514 D17 1.74342 -0.01294 0.01240 -0.02341 -0.01103 1.73239 D18 -0.32705 -0.00324 0.00427 -0.02043 -0.01623 -0.34329 D19 -1.39728 -0.00313 0.00569 -0.00302 0.00273 -1.39455 D20 2.81543 0.00657 -0.00245 -0.00005 -0.00247 2.81297 D21 -0.02457 0.00696 -0.00595 0.01277 0.00683 -0.01774 D22 3.12756 0.00362 -0.00263 0.00514 0.00255 3.13011 D23 -3.11068 0.00246 -0.00255 0.01252 0.00984 -3.10084 D24 0.04145 -0.00088 0.00077 0.00489 0.00556 0.04701 D25 -2.74126 -0.00752 0.02255 -0.00214 0.02149 -2.71977 D26 -0.74397 -0.03394 0.02007 -0.04777 -0.02701 -0.77097 D27 1.27893 -0.01192 -0.00229 -0.08018 -0.08425 1.19468 D28 0.34624 -0.00579 0.01884 -0.00239 0.01753 0.36377 D29 2.34353 -0.03221 0.01636 -0.04802 -0.03096 2.31257 D30 -1.91676 -0.01020 -0.00600 -0.08043 -0.08821 -2.00497 D31 0.02199 -0.00156 0.00216 -0.00104 0.00113 0.02312 D32 -3.12466 -0.00204 0.00250 -0.00349 -0.00099 -3.12565 D33 -3.13013 0.00177 -0.00115 0.00657 0.00540 -3.12473 D34 0.00641 0.00129 -0.00081 0.00412 0.00329 0.00970 D35 1.37251 0.01771 0.04379 -0.03748 0.00686 1.37937 D36 -2.80042 0.00916 0.03644 -0.04009 -0.00304 -2.80346 D37 -0.76521 -0.00707 0.03345 -0.04426 -0.01198 -0.77719 D38 1.04234 0.01987 0.07531 0.05642 0.13173 1.17407 Item Value Threshold Converged? Maximum Force 0.157021 0.000450 NO RMS Force 0.025342 0.000300 NO Maximum Displacement 0.372199 0.001800 NO RMS Displacement 0.071848 0.001200 NO Predicted change in Energy=-3.941527D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.926035 -0.926011 -0.168803 2 6 0 1.652747 -1.466562 -0.076018 3 6 0 0.521877 -0.635066 0.133097 4 6 0 0.734212 0.774056 0.222771 5 6 0 2.038194 1.307445 0.107648 6 6 0 3.123529 0.466305 -0.072102 7 1 0 -1.100901 -1.334451 1.316763 8 1 0 3.782496 -1.582258 -0.320185 9 1 0 1.518277 -2.543265 -0.156380 10 6 0 -0.793237 -1.240653 0.264639 11 6 0 -0.391039 1.650783 0.358478 12 1 0 2.191819 2.384161 0.166262 13 1 0 4.127142 0.879382 -0.145398 14 1 0 -0.248049 2.678157 0.022875 15 16 0 -2.068539 -0.244954 -0.378994 16 8 0 -1.428293 0.915415 -0.840034 17 8 0 -3.089893 -0.334541 0.656181 18 1 0 -0.969519 1.638782 1.281315 19 1 0 -0.847477 -2.254979 -0.141912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386387 0.000000 3 C 2.440444 1.419148 0.000000 4 C 2.801365 2.439949 1.427849 0.000000 5 C 2.419300 2.806674 2.464389 1.413551 0.000000 6 C 1.409574 2.428826 2.832617 2.427035 1.384839 7 H 4.311606 3.088668 2.126879 3.001710 4.277323 8 H 1.089543 2.146820 3.425533 3.890894 3.402354 9 H 2.144167 1.088039 2.172057 3.429743 3.894611 10 C 3.757640 2.479903 1.453811 2.528618 3.812408 11 C 4.233305 3.752824 2.471703 1.432919 2.466165 12 H 3.407137 3.895814 3.450440 2.172613 1.089199 13 H 2.168559 3.410410 3.920337 3.414471 2.147317 14 H 4.806411 4.560867 3.403290 2.151836 2.667011 15 S 5.045174 3.928369 2.669209 3.042353 4.417241 16 O 4.775099 3.968670 2.674722 2.413703 3.615014 17 O 6.100969 4.930539 3.661805 4.005073 5.412419 18 H 4.884296 4.285066 2.951788 2.184254 3.245553 19 H 4.000784 2.622415 2.138897 3.436537 4.591322 6 7 8 9 10 6 C 0.000000 7 H 4.797654 0.000000 8 H 2.166193 5.156411 0.000000 9 H 3.411957 3.239055 2.465169 0.000000 10 C 4.285809 1.100191 4.625587 2.686476 0.000000 11 C 3.733709 3.214628 5.322738 4.636874 2.920782 12 H 2.145477 5.098405 4.301089 4.983702 4.696756 13 H 1.087769 5.862713 2.491787 4.303581 5.373342 14 H 4.033467 4.301457 5.874873 5.515006 3.963932 15 S 5.249537 2.235826 6.002204 4.265798 1.741284 16 O 4.637942 3.133824 5.801805 4.594793 2.504441 17 O 6.307009 2.322128 7.052646 5.174354 2.499794 18 H 4.467604 2.976345 5.959996 5.074013 3.058734 19 H 4.814473 1.743367 4.681985 2.383298 1.094113 11 12 13 14 15 11 C 0.000000 12 H 2.691830 0.000000 13 H 4.611172 2.471227 0.000000 14 H 1.090218 2.461697 4.733519 0.000000 15 S 2.636605 5.035891 6.301202 3.467025 0.000000 16 O 1.747310 4.034236 5.598810 2.290163 1.403185 17 O 3.363621 5.960524 7.362182 4.189690 1.456975 18 H 1.089225 3.434093 5.346789 1.784514 2.740973 19 H 3.964051 5.554630 5.879716 4.972153 2.363768 16 17 18 19 16 O 0.000000 17 O 2.561632 0.000000 18 H 2.287762 2.963238 0.000000 19 H 3.297896 3.058343 4.147511 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 2.936523 -0.966481 -0.136266 2 6 0 1.655524 -1.490365 -0.054684 3 6 0 0.534025 -0.644373 0.146610 4 6 0 0.764137 0.761694 0.240296 5 6 0 2.075913 1.278045 0.136615 6 6 0 3.151518 0.422966 -0.035701 7 1 0 -1.107376 -1.324136 1.315944 8 1 0 3.785482 -1.633715 -0.281769 9 1 0 1.507563 -2.565081 -0.137887 10 6 0 -0.789966 -1.232795 0.266502 11 6 0 -0.350553 1.652949 0.368305 12 1 0 2.243204 2.352556 0.198226 13 1 0 4.161038 0.822907 -0.100187 14 1 0 -0.191342 2.678862 0.035546 15 16 0 -2.046790 -0.219417 -0.385824 16 8 0 -1.387614 0.933123 -0.839770 17 8 0 -3.077612 -0.297126 0.640891 18 1 0 -0.936620 1.647161 1.286403 19 1 0 -0.854234 -2.245700 -0.142126 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5027493 0.7071377 0.5900382 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 343.8873862898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.003900 0.007182 0.003133 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.476493950623E-02 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 0.9999 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 0.002158933 0.003043471 -0.000287748 2 6 -0.004308696 0.003543677 -0.000202141 3 6 0.032628249 0.010228962 0.001784324 4 6 0.016836603 -0.026198777 -0.000395609 5 6 -0.001947190 -0.002545851 -0.000731258 6 6 0.001579100 -0.004581396 -0.000776872 7 1 0.006161783 -0.009313287 0.016516930 8 1 0.000477093 0.000462202 0.000188118 9 1 -0.000545096 -0.000287878 0.000110865 10 6 0.020163315 -0.022206505 0.024721648 11 6 -0.036257191 0.002207293 -0.036947858 12 1 -0.000995684 0.000187327 0.000147392 13 1 0.000666821 -0.000683267 -0.000010170 14 1 -0.004414651 -0.000050071 -0.005011007 15 16 -0.099709500 -0.082705232 -0.025391647 16 8 0.078783586 0.134845063 0.021418808 17 8 -0.006284412 0.005441910 0.010682910 18 1 -0.005034506 -0.003706271 -0.002659165 19 1 0.000041442 -0.007681370 -0.003157521 ------------------------------------------------------------------- Cartesian Forces: Max 0.134845063 RMS 0.029450203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.190383534 RMS 0.045357817 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.77D-02 DEPred=-3.94D-02 R= 7.03D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 4.2426D-01 1.1682D+00 Trust test= 7.03D-01 RLast= 3.89D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00933 0.01053 0.01526 0.01761 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02660 0.05011 0.06239 0.07661 Eigenvalues --- 0.08656 0.10313 0.11130 0.15770 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16075 0.17936 Eigenvalues --- 0.21998 0.22521 0.23358 0.24560 0.24787 Eigenvalues --- 0.26393 0.29665 0.32410 0.32612 0.32855 Eigenvalues --- 0.33020 0.34042 0.34871 0.34898 0.34994 Eigenvalues --- 0.35001 0.39902 0.41534 0.44379 0.44965 Eigenvalues --- 0.45783 0.46097 0.61825 0.91329 1.09521 Eigenvalues --- 11.35417 RFO step: Lambda=-6.43535063D-02 EMin= 3.47874049D-03 Quartic linear search produced a step of 0.16296. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.08489212 RMS(Int)= 0.02374367 Iteration 2 RMS(Cart)= 0.02892757 RMS(Int)= 0.00175896 Iteration 3 RMS(Cart)= 0.00249536 RMS(Int)= 0.00051625 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00051625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61989 -0.00998 -0.00170 -0.00337 -0.00506 2.61483 R2 2.66371 -0.02060 0.00115 0.00112 0.00227 2.66598 R3 2.05894 0.00007 0.00005 0.00049 0.00054 2.05948 R4 2.68180 0.00069 0.00226 0.00094 0.00320 2.68500 R5 2.05610 0.00034 -0.00006 0.00084 0.00078 2.05688 R6 2.69824 0.03165 0.00470 -0.00962 -0.00493 2.69332 R7 2.74730 -0.00408 -0.00371 0.03674 0.03304 2.78034 R8 2.67122 0.01024 0.00228 0.00640 0.00867 2.67989 R9 2.70782 0.08795 -0.00998 0.03711 0.02714 2.73496 R10 2.61697 -0.00197 -0.00199 -0.00015 -0.00214 2.61483 R11 2.05829 0.00005 -0.00006 0.00015 0.00009 2.05838 R12 2.05559 0.00036 -0.00010 0.00042 0.00031 2.05590 R13 2.07906 0.01487 -0.00130 0.00361 0.00230 2.08136 R14 2.06757 0.00829 -0.00162 -0.00213 -0.00375 2.06382 R15 2.06021 0.00092 -0.00325 -0.00650 -0.00975 2.05047 R16 3.30194 -0.01268 -0.04572 -0.35755 -0.40326 2.89867 R17 2.05834 0.00046 -0.00315 -0.00727 -0.01042 2.04792 R18 2.65164 0.10742 0.01725 0.11741 0.13466 2.78630 R19 2.75328 0.01166 0.00265 0.01090 0.01355 2.76683 A1 2.10507 -0.00765 0.00042 -0.00244 -0.00204 2.10303 A2 2.09025 0.00451 -0.00004 0.00440 0.00437 2.09462 A3 2.08787 0.00316 -0.00038 -0.00195 -0.00233 2.08554 A4 2.10979 0.01563 0.00164 -0.00001 0.00160 2.11139 A5 2.08794 -0.00738 -0.00052 0.00285 0.00233 2.09028 A6 2.08542 -0.00830 -0.00113 -0.00290 -0.00403 2.08139 A7 2.05893 0.00441 -0.00246 0.00642 0.00391 2.06285 A8 2.08302 -0.06300 -0.00420 0.01694 0.01274 2.09575 A9 2.14115 0.05837 0.00665 -0.02324 -0.01659 2.12456 A10 2.09955 -0.04032 -0.00048 -0.00680 -0.00732 2.09223 A11 2.08632 0.15581 0.00478 -0.00215 0.00265 2.08897 A12 2.09585 -0.11503 -0.00433 0.00903 0.00472 2.10056 A13 2.09943 0.02904 0.00096 0.00292 0.00384 2.10328 A14 2.09294 -0.01557 -0.00054 -0.00532 -0.00585 2.08709 A15 2.09079 -0.01344 -0.00042 0.00243 0.00202 2.09282 A16 2.09330 -0.00101 -0.00009 -0.00022 -0.00033 2.09297 A17 2.09410 -0.00039 -0.00009 -0.00356 -0.00365 2.09045 A18 2.09576 0.00139 0.00018 0.00376 0.00395 2.09971 A19 1.95520 -0.01322 0.00049 0.03445 0.03422 1.98942 A20 1.97948 -0.00121 0.00050 0.03534 0.03513 2.01460 A21 1.83635 -0.00049 0.00012 -0.00597 -0.00706 1.82929 A22 2.03133 -0.05563 0.00408 0.03017 0.03274 2.06408 A23 1.71500 0.19038 -0.01273 0.02182 0.00964 1.72465 A24 2.08353 -0.00247 0.00952 0.02778 0.03584 2.11937 A25 1.83725 -0.10985 -0.00161 -0.05096 -0.05255 1.78470 A26 1.91861 0.01464 0.00104 -0.00610 -0.00828 1.91034 A27 1.83509 -0.03292 -0.00422 -0.04480 -0.04878 1.78632 A28 2.21950 -0.01785 0.00425 -0.01638 -0.01213 2.20737 A29 1.97525 0.17205 -0.00402 0.15564 0.15161 2.12687 D1 -0.01249 0.00423 0.00004 -0.00171 -0.00166 -0.01414 D2 3.13783 0.01061 0.00145 0.00531 0.00678 -3.13857 D3 3.13160 -0.00194 -0.00079 -0.00632 -0.00711 3.12449 D4 -0.00127 0.00444 0.00062 0.00069 0.00132 0.00006 D5 -0.00815 -0.00481 -0.00077 -0.00714 -0.00790 -0.01605 D6 3.14060 -0.00468 -0.00042 -0.00374 -0.00417 3.13643 D7 3.13095 0.00135 0.00006 -0.00253 -0.00246 3.12849 D8 -0.00348 0.00149 0.00040 0.00088 0.00127 -0.00221 D9 0.01747 0.00579 0.00120 0.01559 0.01686 0.03433 D10 -3.11015 0.02194 0.00334 0.00667 0.00994 -3.10022 D11 -3.13283 -0.00058 -0.00021 0.00862 0.00850 -3.12433 D12 0.02273 0.01557 0.00193 -0.00030 0.00157 0.02431 D13 -0.00250 -0.01522 -0.00179 -0.02096 -0.02270 -0.02520 D14 3.08092 -0.00997 -0.00256 -0.01902 -0.02156 3.05936 D15 3.12463 -0.03301 -0.00400 -0.01137 -0.01541 3.10922 D16 -0.07514 -0.02775 -0.00477 -0.00943 -0.01426 -0.08940 D17 1.73239 -0.01985 -0.00180 -0.01750 -0.01887 1.71352 D18 -0.34329 -0.00888 -0.00265 -0.05930 -0.06240 -0.40569 D19 -1.39455 -0.00239 0.00045 -0.02713 -0.02623 -1.42077 D20 2.81297 0.00859 -0.00040 -0.06893 -0.06976 2.74321 D21 -0.01774 0.01484 0.00111 0.01264 0.01373 -0.00401 D22 3.13011 0.00877 0.00042 0.00759 0.00800 3.13811 D23 -3.10084 0.00049 0.00160 0.01107 0.01265 -3.08819 D24 0.04701 -0.00559 0.00091 0.00602 0.00692 0.05393 D25 -2.71977 -0.04392 0.00350 -0.02177 -0.01759 -2.73736 D26 -0.77097 -0.07959 -0.00440 -0.05788 -0.06218 -0.83316 D27 1.19468 0.00716 -0.01373 -0.08669 -0.10117 1.09350 D28 0.36377 -0.03617 0.00286 -0.02038 -0.01685 0.34693 D29 2.31257 -0.07184 -0.00505 -0.05648 -0.06144 2.25113 D30 -2.00497 0.01491 -0.01438 -0.08529 -0.10043 -2.10540 D31 0.02312 -0.00438 0.00018 0.00166 0.00182 0.02493 D32 -3.12565 -0.00452 -0.00016 -0.00178 -0.00196 -3.12761 D33 -3.12473 0.00168 0.00088 0.00667 0.00754 -3.11719 D34 0.00970 0.00154 0.00054 0.00323 0.00376 0.01346 D35 1.37937 0.06011 0.00112 -0.02661 -0.02543 1.35394 D36 -2.80346 0.03999 -0.00049 -0.00177 -0.00341 -2.80686 D37 -0.77719 -0.00572 -0.00195 -0.05036 -0.05123 -0.82842 D38 1.17407 -0.00500 0.02147 -0.04474 -0.02327 1.15080 Item Value Threshold Converged? Maximum Force 0.190384 0.000450 NO RMS Force 0.045358 0.000300 NO Maximum Displacement 0.375441 0.001800 NO RMS Displacement 0.083921 0.001200 NO Predicted change in Energy=-4.081088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.934980 -0.929735 -0.196790 2 6 0 1.668687 -1.472001 -0.066022 3 6 0 0.539985 -0.643706 0.176350 4 6 0 0.740315 0.765999 0.238894 5 6 0 2.045232 1.301302 0.091394 6 6 0 3.129197 0.464818 -0.108504 7 1 0 -1.084667 -1.358952 1.419012 8 1 0 3.792058 -1.581121 -0.366606 9 1 0 1.532858 -2.549846 -0.133350 10 6 0 -0.789486 -1.245374 0.363991 11 6 0 -0.399497 1.646364 0.381725 12 1 0 2.192390 2.379608 0.136740 13 1 0 4.130580 0.878204 -0.208254 14 1 0 -0.298117 2.675553 0.053327 15 16 0 -2.050663 -0.205200 -0.489992 16 8 0 -1.298884 1.044749 -0.705494 17 8 0 -3.148247 -0.408371 0.457506 18 1 0 -1.036972 1.608003 1.257272 19 1 0 -0.920368 -2.238549 -0.070998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383708 0.000000 3 C 2.440706 1.420840 0.000000 4 C 2.807470 2.442026 1.425241 0.000000 5 C 2.419137 2.803172 2.460903 1.418138 0.000000 6 C 1.410777 2.426141 2.830899 2.432726 1.383707 7 H 4.353459 3.130346 2.166859 3.039515 4.316919 8 H 1.089828 2.147315 3.427759 3.897274 3.401401 9 H 2.143532 1.088454 2.171424 3.429507 3.891577 10 C 3.779649 2.505770 1.471294 2.530131 3.820405 11 C 4.253198 3.768562 2.483792 1.447278 2.485973 12 H 3.407995 3.892334 3.445640 2.173175 1.089245 13 H 2.167541 3.406554 3.918737 3.421466 2.148831 14 H 4.849080 4.591815 3.425643 2.181553 2.716856 15 S 5.046538 3.951974 2.710674 3.043692 4.402717 16 O 4.699251 3.943277 2.647634 2.264487 3.447313 17 O 6.140486 4.960669 3.706411 4.067905 5.479894 18 H 4.932627 4.307914 2.953875 2.214682 3.309581 19 H 4.073392 2.700153 2.176542 3.446913 4.620790 6 7 8 9 10 6 C 0.000000 7 H 4.839018 0.000000 8 H 2.166072 5.198099 0.000000 9 H 3.411321 3.267949 2.469174 0.000000 10 C 4.301638 1.101409 4.651563 2.709663 0.000000 11 C 3.753406 3.252283 5.342826 4.648384 2.917971 12 H 2.145734 5.134214 4.301124 4.980707 4.699332 13 H 1.087936 5.903530 2.487560 4.301778 5.389257 14 H 4.081670 4.331396 5.918206 5.540046 3.963790 15 S 5.236927 2.430759 6.003813 4.297229 1.844401 16 O 4.505621 3.215151 5.738269 4.611640 2.578362 17 O 6.363107 2.467075 7.086772 5.181483 2.504610 18 H 4.530915 2.971743 6.010576 5.081886 3.000160 19 H 4.869146 1.738050 4.767238 2.473684 1.092127 11 12 13 14 15 11 C 0.000000 12 H 2.704726 0.000000 13 H 4.632466 2.475846 0.000000 14 H 1.085060 2.509416 4.786674 0.000000 15 S 2.629549 5.007746 6.281791 3.415458 0.000000 16 O 1.533911 3.831475 5.454728 2.058365 1.474444 17 O 3.432682 6.033085 7.421578 4.218672 1.464145 18 H 1.083711 3.504247 5.420698 1.770609 2.714444 19 H 3.945733 5.573131 5.936755 4.954902 2.363816 16 17 18 19 16 O 0.000000 17 O 2.623789 0.000000 18 H 2.058714 3.027023 0.000000 19 H 3.365398 2.931264 4.071100 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 2.933186 -0.973276 -0.184433 2 6 0 1.660974 -1.501840 -0.055028 3 6 0 0.542618 -0.662539 0.197237 4 6 0 0.759545 0.744153 0.271211 5 6 0 2.070257 1.265447 0.124918 6 6 0 3.143888 0.418118 -0.084831 7 1 0 -1.087215 -1.369343 1.437943 8 1 0 3.782182 -1.633139 -0.361951 9 1 0 1.512406 -2.577418 -0.131138 10 6 0 -0.793321 -1.250247 0.383171 11 6 0 -0.369556 1.636494 0.424409 12 1 0 2.230104 2.341541 0.179022 13 1 0 4.149780 0.820640 -0.183634 14 1 0 -0.256975 2.667188 0.104483 15 16 0 -2.044362 -0.188224 -0.458742 16 8 0 -1.278574 1.054667 -0.665567 17 8 0 -3.141913 -0.386639 0.489802 18 1 0 -1.005284 1.598122 1.301225 19 1 0 -0.936858 -2.238095 -0.059882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805267 0.7086440 0.5864629 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 343.6905935818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.013398 0.002826 0.001182 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496094342831E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9986 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 0.004480914 0.005570218 -0.000116311 2 6 -0.010177619 0.002757665 0.002072156 3 6 0.018480390 0.004864720 0.003399324 4 6 0.033360758 -0.023731649 0.008024841 5 6 -0.009074396 -0.002073481 0.000946435 6 6 0.002236896 -0.006609613 -0.001581606 7 1 0.001877394 0.000530567 0.004059342 8 1 0.000206796 0.000375832 -0.000027105 9 1 -0.000729530 -0.000175838 0.000080055 10 6 0.005142382 0.001579942 -0.002579870 11 6 -0.035442211 -0.000779916 -0.028986536 12 1 -0.000828558 0.000064200 0.000298881 13 1 0.000402172 -0.000381802 0.000028346 14 1 0.004680467 0.007997223 -0.001375785 15 16 -0.051190500 -0.077701462 -0.005426445 16 8 0.034386332 0.086241803 0.006629710 17 8 -0.005433027 0.009395872 0.001369025 18 1 0.002990462 0.000137506 0.013465858 19 1 0.004630880 -0.008061788 -0.000280317 ------------------------------------------------------------------- Cartesian Forces: Max 0.086241803 RMS 0.019829536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.086183328 RMS 0.018900273 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.48D-02 DEPred=-4.08D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 7.1352D-01 1.5351D+00 Trust test= 1.10D+00 RLast= 5.12D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.00934 0.01119 0.01522 0.01761 Eigenvalues --- 0.02072 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.02600 0.04643 0.05574 0.08365 Eigenvalues --- 0.09236 0.10852 0.11873 0.15777 0.15995 Eigenvalues --- 0.15999 0.16000 0.16001 0.16147 0.18491 Eigenvalues --- 0.21998 0.22532 0.23499 0.24584 0.24897 Eigenvalues --- 0.27398 0.30228 0.32451 0.32629 0.32858 Eigenvalues --- 0.33019 0.34870 0.34898 0.34994 0.35001 Eigenvalues --- 0.36093 0.41515 0.42183 0.44442 0.45479 Eigenvalues --- 0.45784 0.46107 0.56817 0.75320 1.01142 Eigenvalues --- 9.61816 RFO step: Lambda=-3.45756104D-02 EMin= 3.49401036D-03 Quartic linear search produced a step of 0.24369. Iteration 1 RMS(Cart)= 0.11505847 RMS(Int)= 0.01179965 Iteration 2 RMS(Cart)= 0.01548858 RMS(Int)= 0.00071400 Iteration 3 RMS(Cart)= 0.00014313 RMS(Int)= 0.00070467 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00070467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61483 -0.00042 -0.00123 0.00422 0.00301 2.61784 R2 2.66598 -0.01094 0.00055 -0.01053 -0.00997 2.65601 R3 2.05948 -0.00006 0.00013 0.00009 0.00022 2.05970 R4 2.68500 -0.00657 0.00078 -0.01632 -0.01552 2.66948 R5 2.05688 0.00026 0.00019 0.00099 0.00118 2.05806 R6 2.69332 -0.00006 -0.00120 -0.01778 -0.01899 2.67433 R7 2.78034 -0.00794 0.00805 0.02686 0.03491 2.81525 R8 2.67989 -0.00313 0.00211 -0.01095 -0.00886 2.67103 R9 2.73496 0.05336 0.00661 0.10173 0.10834 2.84330 R10 2.61483 0.00257 -0.00052 0.00605 0.00551 2.62034 R11 2.05838 -0.00004 0.00002 -0.00017 -0.00015 2.05823 R12 2.05590 0.00022 0.00008 0.00062 0.00070 2.05660 R13 2.08136 0.00333 0.00056 0.00675 0.00731 2.08867 R14 2.06382 0.00689 -0.00091 0.01433 0.01341 2.07723 R15 2.05047 0.00844 -0.00238 0.01856 0.01619 2.06665 R16 2.89867 0.00418 -0.09827 -0.15746 -0.25573 2.64294 R17 2.04792 0.00912 -0.00254 0.02010 0.01756 2.06548 R18 2.78630 0.08618 0.03282 0.15600 0.18881 2.97511 R19 2.76683 0.00365 0.00330 0.01157 0.01487 2.78170 A1 2.10303 -0.00456 -0.00050 -0.00557 -0.00608 2.09694 A2 2.09462 0.00272 0.00106 0.00650 0.00754 2.10216 A3 2.08554 0.00184 -0.00057 -0.00090 -0.00149 2.08405 A4 2.11139 0.00412 0.00039 0.00195 0.00227 2.11366 A5 2.09028 -0.00135 0.00057 0.00491 0.00540 2.09568 A6 2.08139 -0.00277 -0.00098 -0.00650 -0.00756 2.07383 A7 2.06285 0.00541 0.00095 0.00812 0.00885 2.07170 A8 2.09575 -0.02097 0.00310 -0.01214 -0.00922 2.08653 A9 2.12456 0.01554 -0.00404 0.00424 0.00002 2.12458 A10 2.09223 -0.01350 -0.00178 -0.00543 -0.00731 2.08493 A11 2.08897 0.05179 0.00065 0.00742 0.00808 2.09705 A12 2.10056 -0.03813 0.00115 -0.00140 -0.00024 2.10033 A13 2.10328 0.01001 0.00094 0.00515 0.00597 2.10925 A14 2.08709 -0.00590 -0.00143 -0.00895 -0.01038 2.07671 A15 2.09282 -0.00412 0.00049 0.00379 0.00428 2.09709 A16 2.09297 -0.00147 -0.00008 -0.00328 -0.00342 2.08955 A17 2.09045 0.00023 -0.00089 -0.00243 -0.00331 2.08714 A18 2.09971 0.00124 0.00096 0.00582 0.00679 2.10650 A19 1.98942 -0.00473 0.00834 -0.03013 -0.02262 1.96680 A20 2.01460 -0.00737 0.00856 -0.04324 -0.03550 1.97910 A21 1.82929 0.00253 -0.00172 -0.00666 -0.00988 1.81941 A22 2.06408 -0.02418 0.00798 -0.00013 0.00530 2.06937 A23 1.72465 0.07848 0.00235 0.08788 0.09062 1.81527 A24 2.11937 -0.00630 0.00873 -0.07519 -0.06858 2.05079 A25 1.78470 -0.03441 -0.01280 0.00368 -0.01010 1.77460 A26 1.91034 0.00811 -0.00202 -0.00660 -0.01126 1.89907 A27 1.78632 -0.01596 -0.01189 0.03289 0.02319 1.80950 A28 2.20737 -0.02466 -0.00296 -0.09173 -0.09469 2.11268 A29 2.12687 0.05472 0.03695 0.11135 0.14830 2.27517 D1 -0.01414 0.00115 -0.00040 -0.00137 -0.00187 -0.01601 D2 -3.13857 0.00145 0.00165 -0.02603 -0.02452 3.12009 D3 3.12449 0.00018 -0.00173 0.01187 0.01011 3.13460 D4 0.00006 0.00047 0.00032 -0.01279 -0.01254 -0.01249 D5 -0.01605 -0.00029 -0.00193 0.01783 0.01581 -0.00024 D6 3.13643 -0.00105 -0.00102 0.00519 0.00418 3.14061 D7 3.12849 0.00068 -0.00060 0.00464 0.00394 3.13243 D8 -0.00221 -0.00007 0.00031 -0.00800 -0.00769 -0.00990 D9 0.03433 0.00010 0.00411 -0.02781 -0.02373 0.01060 D10 -3.10022 0.00246 0.00242 -0.06227 -0.05985 3.12312 D11 -3.12433 -0.00019 0.00207 -0.00317 -0.00123 -3.12556 D12 0.02431 0.00217 0.00038 -0.03763 -0.03734 -0.01304 D13 -0.02520 -0.00173 -0.00553 0.04141 0.03581 0.01061 D14 3.05936 0.00025 -0.00525 0.05315 0.04784 3.10720 D15 3.10922 -0.00429 -0.00375 0.07641 0.07271 -3.10125 D16 -0.08940 -0.00230 -0.00348 0.08814 0.08474 -0.00466 D17 1.71352 -0.00252 -0.00460 0.07910 0.07496 1.78847 D18 -0.40569 0.00391 -0.01521 0.14832 0.13242 -0.27327 D19 -1.42077 -0.00003 -0.00639 0.04337 0.03768 -1.38310 D20 2.74321 0.00640 -0.01700 0.11260 0.09514 2.83834 D21 -0.00401 0.00251 0.00335 -0.02630 -0.02288 -0.02690 D22 3.13811 0.00204 0.00195 -0.00766 -0.00573 3.13237 D23 -3.08819 -0.00247 0.00308 -0.03840 -0.03521 -3.12340 D24 0.05393 -0.00294 0.00169 -0.01976 -0.01806 0.03587 D25 -2.73736 -0.01815 -0.00429 0.05298 0.04908 -2.68827 D26 -0.83316 -0.01863 -0.01515 0.11202 0.09828 -0.73488 D27 1.09350 0.01486 -0.02466 0.18552 0.15897 1.25247 D28 0.34693 -0.01532 -0.00411 0.06464 0.06099 0.40791 D29 2.25113 -0.01581 -0.01497 0.12368 0.11018 2.36131 D30 -2.10540 0.01769 -0.02447 0.19718 0.17087 -1.93453 D31 0.02493 -0.00145 0.00044 -0.00370 -0.00320 0.02173 D32 -3.12761 -0.00070 -0.00048 0.00895 0.00850 -3.11911 D33 -3.11719 -0.00098 0.00184 -0.02241 -0.02056 -3.13775 D34 0.01346 -0.00023 0.00092 -0.00976 -0.00886 0.00460 D35 1.35394 0.02335 -0.00620 -0.04467 -0.04999 1.30395 D36 -2.80686 0.01410 -0.00083 -0.01285 -0.01345 -2.82032 D37 -0.82842 0.00610 -0.01249 -0.00783 -0.02142 -0.84984 D38 1.15080 0.01153 -0.00567 0.03268 0.02701 1.17780 Item Value Threshold Converged? Maximum Force 0.086183 0.000450 NO RMS Force 0.018900 0.000300 NO Maximum Displacement 0.408688 0.001800 NO RMS Displacement 0.118314 0.001200 NO Predicted change in Energy=-2.587206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991409 -0.935098 -0.145599 2 6 0 1.722921 -1.483133 -0.047350 3 6 0 0.585658 -0.663891 0.128677 4 6 0 0.761677 0.738937 0.190812 5 6 0 2.059991 1.282915 0.063130 6 6 0 3.164421 0.458610 -0.090104 7 1 0 -1.147402 -1.349038 1.241529 8 1 0 3.862203 -1.577756 -0.274791 9 1 0 1.588121 -2.561982 -0.110616 10 6 0 -0.764713 -1.288282 0.206396 11 6 0 -0.431272 1.644742 0.333074 12 1 0 2.185587 2.364067 0.103393 13 1 0 4.165159 0.879299 -0.167289 14 1 0 -0.356735 2.670124 -0.039823 15 16 0 -2.266931 -0.196559 -0.392374 16 8 0 -1.378983 1.095484 -0.536522 17 8 0 -3.332216 -0.276541 0.620343 18 1 0 -0.943185 1.657269 1.298706 19 1 0 -0.786330 -2.327423 -0.151391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385300 0.000000 3 C 2.436476 1.412626 0.000000 4 C 2.808428 2.432757 1.415192 0.000000 5 C 2.414682 2.788700 2.442950 1.413448 0.000000 6 C 1.405502 2.418702 2.820973 2.435298 1.386624 7 H 4.384658 3.149277 2.170568 3.017984 4.313139 8 H 1.089947 2.153418 3.425447 3.898348 3.397882 9 H 2.148766 1.089077 2.159848 3.416129 3.877639 10 C 3.789075 2.508123 1.489768 2.537661 3.822373 11 C 4.312707 3.816919 2.530950 1.504609 2.531833 12 H 3.405266 3.877852 3.424753 2.162454 1.089167 13 H 2.161064 3.400000 3.909201 3.425146 2.155860 14 H 4.921267 4.644843 3.468739 2.243550 2.788460 15 S 5.315682 4.206333 2.937203 3.222999 4.595496 16 O 4.834915 4.063295 2.719872 2.288791 3.495891 17 O 6.403795 5.239856 3.967558 4.239770 5.640770 18 H 4.928226 4.333834 3.015645 2.230990 3.268923 19 H 4.026154 2.649527 2.174427 3.451955 4.602402 6 7 8 9 10 6 C 0.000000 7 H 4.861343 0.000000 8 H 2.160509 5.239054 0.000000 9 H 3.407216 3.283689 2.483366 0.000000 10 C 4.310179 1.105279 4.660869 2.694186 0.000000 11 C 3.809855 3.209493 5.402585 4.687359 2.954633 12 H 2.150889 5.117745 4.300237 4.966762 4.696225 13 H 1.088307 5.930730 2.477995 4.299623 5.398304 14 H 4.158348 4.291931 5.991588 5.582330 3.986984 15 S 5.479069 2.291548 6.283934 4.531671 1.951164 16 O 4.609492 3.031630 5.889376 4.728864 2.571302 17 O 6.576586 2.511878 7.365738 5.474236 2.790527 18 H 4.498667 3.013778 6.002753 5.118181 3.146627 19 H 4.834685 1.740068 4.710211 2.386357 1.099224 11 12 13 14 15 11 C 0.000000 12 H 2.723624 0.000000 13 H 4.686517 2.489279 0.000000 14 H 1.093625 2.564679 4.865267 0.000000 15 S 2.699316 5.160184 6.525329 3.462804 0.000000 16 O 1.398584 3.837310 5.560628 1.941956 1.574358 17 O 3.491322 6.138908 7.626727 4.239356 1.472014 18 H 1.093004 3.423090 5.371178 1.778049 2.837029 19 H 4.017321 5.559432 5.899200 5.017218 2.605923 16 17 18 19 16 O 0.000000 17 O 2.652529 0.000000 18 H 1.968142 3.147581 0.000000 19 H 3.495119 3.359051 4.243249 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057342 -0.924922 -0.104704 2 6 0 1.793021 -1.485086 -0.022463 3 6 0 0.645627 -0.676641 0.136957 4 6 0 0.807207 0.727926 0.199030 5 6 0 2.101784 1.284276 0.087763 6 6 0 3.216094 0.470486 -0.049294 7 1 0 -1.095442 -1.376809 1.227740 8 1 0 3.935968 -1.559303 -0.221153 9 1 0 1.669531 -2.565291 -0.085672 10 6 0 -0.699554 -1.313984 0.197708 11 6 0 -0.396252 1.622334 0.323795 12 1 0 2.216355 2.366658 0.127845 13 1 0 4.213654 0.900744 -0.113830 14 1 0 -0.326669 2.647799 -0.049832 15 16 0 -2.204133 -0.237843 -0.422941 16 8 0 -1.326890 1.062526 -0.557435 17 8 0 -3.282038 -0.326554 0.575596 18 1 0 -0.921127 1.631425 1.282482 19 1 0 -0.706323 -2.353852 -0.158553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5317047 0.6566400 0.5460982 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 340.1547843469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.002927 -0.002262 -0.006823 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539644871697E-01 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 0.9984 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 0.004487399 0.003293135 -0.000471636 2 6 -0.007848169 -0.002580269 -0.000178170 3 6 -0.011587619 0.006211522 -0.005409322 4 6 0.010873710 0.000545706 0.006572265 5 6 -0.010665645 0.001451262 0.003537917 6 6 0.002541302 -0.003719437 -0.000275032 7 1 0.011175404 -0.006756458 0.009068161 8 1 -0.000464427 -0.000203637 0.000263016 9 1 0.000591728 -0.000351935 0.000328962 10 6 -0.020557530 0.010393338 0.016567325 11 6 0.009313999 -0.010176345 0.009773389 12 1 0.000196039 0.000183719 -0.000450899 13 1 -0.000317871 0.000447895 -0.000289869 14 1 0.010175937 0.007091027 -0.000688577 15 16 0.002366303 -0.039577493 -0.007696024 16 8 -0.027155311 0.023897042 -0.034932100 17 8 0.021014798 0.000594625 -0.004755220 18 1 0.009045567 0.002784930 0.015467716 19 1 -0.003185613 0.006471372 -0.006431904 ------------------------------------------------------------------- Cartesian Forces: Max 0.039577493 RMS 0.011206526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.078738490 RMS 0.019754739 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.36D-03 DEPred=-2.59D-02 R= 1.68D-01 Trust test= 1.68D-01 RLast= 5.55D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00325 0.00935 0.01292 0.01526 0.01772 Eigenvalues --- 0.02073 0.02089 0.02105 0.02117 0.02118 Eigenvalues --- 0.02130 0.03956 0.04982 0.06608 0.08207 Eigenvalues --- 0.10674 0.11100 0.14680 0.15681 0.15848 Eigenvalues --- 0.15999 0.15999 0.16000 0.16023 0.21600 Eigenvalues --- 0.21805 0.22002 0.22571 0.24160 0.24758 Eigenvalues --- 0.28020 0.31383 0.32622 0.32769 0.32857 Eigenvalues --- 0.33030 0.34871 0.34898 0.34994 0.35001 Eigenvalues --- 0.38495 0.41438 0.43348 0.44214 0.45635 Eigenvalues --- 0.45793 0.46434 0.48874 0.68575 0.99957 Eigenvalues --- 10.04679 RFO step: Lambda=-3.52303277D-02 EMin= 3.25048373D-03 Quartic linear search produced a step of -0.43463. Iteration 1 RMS(Cart)= 0.17075711 RMS(Int)= 0.00958578 Iteration 2 RMS(Cart)= 0.01532714 RMS(Int)= 0.00078638 Iteration 3 RMS(Cart)= 0.00019821 RMS(Int)= 0.00077647 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00077647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61784 0.00993 -0.00131 0.01448 0.01315 2.63099 R2 2.65601 0.00651 0.00433 -0.01182 -0.00757 2.64845 R3 2.05970 -0.00028 -0.00010 -0.00037 -0.00047 2.05923 R4 2.66948 -0.00413 0.00675 -0.02753 -0.02073 2.64875 R5 2.05806 0.00026 -0.00051 0.00156 0.00105 2.05910 R6 2.67433 -0.02006 0.00825 -0.05023 -0.04189 2.63244 R7 2.81525 0.00816 -0.01517 -0.00290 -0.01808 2.79718 R8 2.67103 -0.01327 0.00385 -0.02935 -0.02548 2.64555 R9 2.84330 -0.03105 -0.04709 0.12029 0.07321 2.91650 R10 2.62034 0.00525 -0.00240 0.01471 0.01225 2.63259 R11 2.05823 0.00019 0.00006 -0.00006 0.00001 2.05824 R12 2.05660 -0.00010 -0.00030 0.00058 0.00028 2.05688 R13 2.08867 0.00499 -0.00318 0.00560 0.00242 2.09110 R14 2.07723 -0.00396 -0.00583 0.01491 0.00909 2.08632 R15 2.06665 0.00758 -0.00704 0.04183 0.03479 2.10144 R16 2.64294 0.03794 0.11115 0.05054 0.16169 2.80463 R17 2.06548 0.00946 -0.00763 0.04849 0.04085 2.10633 R18 2.97511 0.01767 -0.08206 0.17995 0.09789 3.07299 R19 2.78170 -0.01851 -0.00646 0.00721 0.00075 2.78245 A1 2.09694 0.00271 0.00264 -0.00636 -0.00377 2.09318 A2 2.10216 -0.00181 -0.00328 0.00593 0.00266 2.10482 A3 2.08405 -0.00088 0.00065 0.00049 0.00114 2.08518 A4 2.11366 -0.00786 -0.00099 -0.00883 -0.00974 2.10392 A5 2.09568 0.00336 -0.00235 0.00972 0.00730 2.10298 A6 2.07383 0.00452 0.00329 -0.00085 0.00237 2.07620 A7 2.07170 -0.00247 -0.00385 0.01637 0.01245 2.08415 A8 2.08653 0.02415 0.00401 0.01007 0.01368 2.10022 A9 2.12458 -0.02150 -0.00001 -0.02557 -0.02594 2.09863 A10 2.08493 0.02265 0.00318 0.00819 0.01146 2.09639 A11 2.09705 -0.07277 -0.00351 -0.03644 -0.04009 2.05696 A12 2.10033 0.04999 0.00010 0.02745 0.02734 2.12767 A13 2.10925 -0.01415 -0.00259 -0.00521 -0.00781 2.10144 A14 2.07671 0.00728 0.00451 -0.00392 0.00052 2.07723 A15 2.09709 0.00694 -0.00186 0.00934 0.00742 2.10451 A16 2.08955 -0.00082 0.00149 -0.00393 -0.00252 2.08704 A17 2.08714 0.00093 0.00144 -0.00082 0.00066 2.08780 A18 2.10650 -0.00011 -0.00295 0.00475 0.00184 2.10834 A19 1.96680 -0.01810 0.00983 -0.06373 -0.05478 1.91202 A20 1.97910 0.00489 0.01543 -0.05481 -0.04023 1.93887 A21 1.81941 0.00311 0.00429 -0.00389 -0.00142 1.81799 A22 2.06937 0.02893 -0.00230 -0.04309 -0.04685 2.02252 A23 1.81527 -0.07874 -0.03939 0.05809 0.01964 1.83491 A24 2.05079 -0.01752 0.02981 -0.10223 -0.07432 1.97647 A25 1.77460 0.02219 0.00439 0.03179 0.03678 1.81138 A26 1.89907 -0.00169 0.00490 0.01135 0.01151 1.91059 A27 1.80950 0.05148 -0.01008 0.09558 0.08541 1.89491 A28 2.11268 -0.01048 0.04115 -0.14790 -0.10675 2.00593 A29 2.27517 -0.03429 -0.06446 0.07518 0.01073 2.28590 D1 -0.01601 0.00067 0.00081 0.00513 0.00609 -0.00991 D2 3.12009 0.00492 0.01066 0.01452 0.02547 -3.13763 D3 3.13460 -0.00176 -0.00439 -0.00177 -0.00610 3.12850 D4 -0.01249 0.00249 0.00545 0.00762 0.01327 0.00078 D5 -0.00024 -0.00278 -0.00687 -0.00311 -0.00990 -0.01013 D6 3.14061 -0.00085 -0.00182 -0.00185 -0.00358 3.13703 D7 3.13243 -0.00039 -0.00171 0.00375 0.00217 3.13460 D8 -0.00990 0.00154 0.00334 0.00501 0.00849 -0.00142 D9 0.01060 0.00423 0.01031 0.00122 0.01141 0.02201 D10 3.12312 0.01094 0.02601 0.03440 0.06107 -3.09899 D11 -3.12556 0.00003 0.00053 -0.00808 -0.00768 -3.13325 D12 -0.01304 0.00674 0.01623 0.02510 0.04197 0.02893 D13 0.01061 -0.00673 -0.01557 -0.00905 -0.02469 -0.01408 D14 3.10720 -0.00860 -0.02079 -0.02866 -0.04915 3.05805 D15 -3.10125 -0.01440 -0.03160 -0.04363 -0.07499 3.10695 D16 -0.00466 -0.01626 -0.03683 -0.06324 -0.09945 -0.10412 D17 1.78847 -0.01615 -0.03258 -0.09001 -0.12162 1.66685 D18 -0.27327 -0.01071 -0.05755 -0.00079 -0.05888 -0.33215 D19 -1.38310 -0.00887 -0.01638 -0.05504 -0.07088 -1.45398 D20 2.83834 -0.00344 -0.04135 0.03418 -0.00814 2.83020 D21 -0.02690 0.00484 0.00995 0.01114 0.02101 -0.00589 D22 3.13237 0.00041 0.00249 -0.00260 -0.00019 3.13218 D23 -3.12340 0.00993 0.01530 0.03247 0.04827 -3.07513 D24 0.03587 0.00550 0.00785 0.01873 0.02707 0.06295 D25 -2.68827 -0.00105 -0.02133 -0.12009 -0.13985 -2.82812 D26 -0.73488 -0.01355 -0.04272 -0.06181 -0.10486 -0.83974 D27 1.25247 -0.01233 -0.06909 0.04423 -0.02622 1.22624 D28 0.40791 -0.00368 -0.02651 -0.14039 -0.16524 0.24268 D29 2.36131 -0.01618 -0.04789 -0.08211 -0.13025 2.23106 D30 -1.93453 -0.01496 -0.07427 0.02393 -0.05161 -1.98614 D31 0.02173 -0.00025 0.00139 -0.00515 -0.00369 0.01804 D32 -3.11911 -0.00220 -0.00369 -0.00642 -0.01008 -3.12919 D33 -3.13775 0.00423 0.00894 0.00861 0.01777 -3.11998 D34 0.00460 0.00228 0.00385 0.00734 0.01138 0.01598 D35 1.30395 -0.05081 0.02173 -0.21888 -0.19708 1.10687 D36 -2.82032 -0.04162 0.00585 -0.22875 -0.22430 -3.04461 D37 -0.84984 -0.01881 0.00931 -0.17405 -0.16342 -1.01326 D38 1.17780 -0.02473 -0.01174 0.20147 0.18973 1.36753 Item Value Threshold Converged? Maximum Force 0.078738 0.000450 NO RMS Force 0.019755 0.000300 NO Maximum Displacement 0.860637 0.001800 NO RMS Displacement 0.176456 0.001200 NO Predicted change in Energy=-3.101638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951325 -0.947183 -0.215718 2 6 0 1.673072 -1.472502 -0.046928 3 6 0 0.582283 -0.627280 0.198884 4 6 0 0.781755 0.750537 0.247357 5 6 0 2.064836 1.281221 0.068524 6 6 0 3.151954 0.438412 -0.151917 7 1 0 -0.944695 -1.288822 1.518890 8 1 0 3.801897 -1.604385 -0.394766 9 1 0 1.507245 -2.548534 -0.091091 10 6 0 -0.765219 -1.194124 0.431095 11 6 0 -0.459458 1.653658 0.407622 12 1 0 2.198971 2.361610 0.101081 13 1 0 4.154066 0.843397 -0.280336 14 1 0 -0.319944 2.723063 0.136450 15 16 0 -2.181611 -0.278347 -0.738497 16 8 0 -1.431849 1.157795 -0.597995 17 8 0 -3.328243 -0.470899 0.164914 18 1 0 -0.926488 1.584311 1.417304 19 1 0 -0.830516 -2.230186 0.055330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392258 0.000000 3 C 2.426230 1.401657 0.000000 4 C 2.793515 2.413079 1.393025 0.000000 5 C 2.415044 2.783846 2.420193 1.399966 0.000000 6 C 1.401498 2.418617 2.803920 2.423775 1.393106 7 H 4.278382 3.055851 2.124080 2.959123 4.214968 8 H 1.089700 2.161083 3.416587 3.883200 3.399814 9 H 2.159913 1.089630 2.151942 3.394812 3.873423 10 C 3.780483 2.500253 1.480202 2.491705 3.777301 11 C 4.334324 3.811453 2.516242 1.543347 2.574055 12 H 3.408007 3.872841 3.399517 2.150688 1.089171 13 H 2.157994 3.401941 3.892323 3.414611 2.162932 14 H 4.929090 4.648495 3.470261 2.262057 2.787598 15 S 5.202660 4.094246 2.939311 3.288167 4.595198 16 O 4.877425 4.106418 2.806820 2.404271 3.561781 17 O 6.309097 5.105021 3.913799 4.288447 5.671377 18 H 4.910464 4.271509 2.941441 2.232050 3.295314 19 H 4.002735 2.617727 2.141475 3.394260 4.551177 6 7 8 9 10 6 C 0.000000 7 H 4.749470 0.000000 8 H 2.157411 5.127552 0.000000 9 H 3.410369 3.192322 2.499813 0.000000 10 C 4.283611 1.106561 4.659283 2.696516 0.000000 11 C 3.851260 3.182540 5.423819 4.666375 2.864246 12 H 2.161221 5.021800 4.306315 4.962352 4.640968 13 H 1.088455 5.812137 2.475632 4.306585 5.371871 14 H 4.166157 4.289134 5.999881 5.583917 3.953409 15 S 5.413385 2.765288 6.138314 4.379559 2.052500 16 O 4.661303 3.271766 5.921405 4.757320 2.652347 17 O 6.551350 2.860691 7.241335 5.269160 2.676378 18 H 4.517657 2.874986 5.984063 5.027795 2.952680 19 H 4.798379 1.743907 4.696112 2.363876 1.104032 11 12 13 14 15 11 C 0.000000 12 H 2.768106 0.000000 13 H 4.734387 2.504565 0.000000 14 H 1.112037 2.544963 4.870690 0.000000 15 S 2.830555 5.183027 6.450506 3.638653 0.000000 16 O 1.484146 3.888539 5.603767 2.055676 1.626157 17 O 3.578069 6.211061 7.609900 4.387717 1.472410 18 H 1.114623 3.479243 5.407677 1.818032 3.113247 19 H 3.917402 5.501316 5.865633 4.980154 2.503056 16 17 18 19 16 O 0.000000 17 O 2.613615 0.000000 18 H 2.121023 3.400117 0.000000 19 H 3.502406 3.057080 4.051490 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 2.982456 -0.989625 -0.238335 2 6 0 1.705802 -1.495671 -0.009309 3 6 0 0.636149 -0.632591 0.265610 4 6 0 0.854081 0.743179 0.282374 5 6 0 2.135219 1.254358 0.043029 6 6 0 3.202259 0.394161 -0.206437 7 1 0 -0.844140 -1.252470 1.657087 8 1 0 3.817080 -1.660542 -0.440123 9 1 0 1.525311 -2.570080 -0.028298 10 6 0 -0.707634 -1.178210 0.561492 11 6 0 -0.368617 1.664643 0.476880 12 1 0 2.283630 2.333337 0.051622 13 1 0 4.203193 0.784103 -0.381965 14 1 0 -0.227239 2.727511 0.182007 15 16 0 -2.158938 -0.264007 -0.565763 16 8 0 -1.386780 1.164571 -0.480179 17 8 0 -3.270376 -0.426803 0.386180 18 1 0 -0.795272 1.618104 1.505561 19 1 0 -0.800599 -2.219468 0.206491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3955919 0.6611027 0.5535480 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 338.8941856528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001902 -0.001848 0.004679 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525995675225E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9985 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 0.001257417 -0.000472546 -0.000018304 2 6 0.004315846 -0.006697073 -0.000781283 3 6 -0.013830679 -0.004011852 0.000497532 4 6 -0.020984906 0.027863407 0.002501690 5 6 -0.001643215 0.005854805 0.000505237 6 6 0.000684742 0.000032477 0.000043695 7 1 -0.012486790 0.010334758 -0.008607599 8 1 -0.000883646 -0.000478346 -0.000032277 9 1 0.001707295 -0.000104277 -0.000376079 10 6 -0.012512100 -0.007635593 -0.031500255 11 6 0.000746418 -0.030454609 -0.010020112 12 1 0.001495162 0.000134335 -0.000114184 13 1 -0.000681491 0.000837288 0.000118359 14 1 -0.000348842 -0.008877892 -0.002632645 15 16 0.036925332 -0.020657825 0.070522103 16 8 0.009328808 0.031612570 -0.000469723 17 8 0.005484287 0.003728653 -0.014932881 18 1 0.003267560 -0.001665066 -0.006881820 19 1 -0.001841200 0.000656783 0.002178544 ------------------------------------------------------------------- Cartesian Forces: Max 0.070522103 RMS 0.014741361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.207762054 RMS 0.032620050 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.36D-03 DEPred=-3.10D-02 R=-4.40D-02 Trust test=-4.40D-02 RLast= 6.06D-01 DXMaxT set to 3.57D-01 ITU= -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51573. Iteration 1 RMS(Cart)= 0.09213563 RMS(Int)= 0.00266334 Iteration 2 RMS(Cart)= 0.00413533 RMS(Int)= 0.00023986 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00023984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63099 0.00572 -0.00678 0.00000 -0.00678 2.62421 R2 2.64845 0.00883 0.00390 0.00000 0.00392 2.65237 R3 2.05923 -0.00040 0.00024 0.00000 0.00024 2.05947 R4 2.64875 0.00692 0.01069 0.00000 0.01067 2.65942 R5 2.05910 -0.00014 -0.00054 0.00000 -0.00054 2.05856 R6 2.63244 0.00564 0.02160 0.00000 0.02158 2.65402 R7 2.79718 0.01720 0.00932 0.00000 0.00932 2.80650 R8 2.64555 -0.00340 0.01314 0.00000 0.01314 2.65869 R9 2.91650 -0.05626 -0.03775 0.00000 -0.03775 2.87875 R10 2.63259 0.00256 -0.00632 0.00000 -0.00630 2.62629 R11 2.05824 0.00031 0.00000 0.00000 0.00000 2.05823 R12 2.05688 -0.00033 -0.00014 0.00000 -0.00014 2.05674 R13 2.09110 -0.00732 -0.00125 0.00000 -0.00125 2.08985 R14 2.08632 -0.00125 -0.00469 0.00000 -0.00469 2.08163 R15 2.10144 -0.00794 -0.01794 0.00000 -0.01794 2.08350 R16 2.80463 -0.07615 -0.08339 0.00000 -0.08339 2.72124 R17 2.10633 -0.00750 -0.02107 0.00000 -0.02107 2.08526 R18 3.07299 -0.00941 -0.05048 0.00000 -0.05048 3.02251 R19 2.78245 -0.01392 -0.00039 0.00000 -0.00039 2.78207 A1 2.09318 0.00503 0.00194 0.00000 0.00196 2.09513 A2 2.10482 -0.00345 -0.00137 0.00000 -0.00137 2.10345 A3 2.08518 -0.00156 -0.00059 0.00000 -0.00059 2.08460 A4 2.10392 -0.00554 0.00503 0.00000 0.00501 2.10893 A5 2.10298 0.00114 -0.00377 0.00000 -0.00374 2.09924 A6 2.07620 0.00448 -0.00122 0.00000 -0.00120 2.07501 A7 2.08415 -0.00695 -0.00642 0.00000 -0.00638 2.07777 A8 2.10022 0.02141 -0.00706 0.00000 -0.00694 2.09328 A9 2.09863 -0.01414 0.01338 0.00000 0.01350 2.11213 A10 2.09639 0.01689 -0.00591 0.00000 -0.00592 2.09046 A11 2.05696 -0.06234 0.02068 0.00000 0.02071 2.07767 A12 2.12767 0.04507 -0.01410 0.00000 -0.01405 2.11362 A13 2.10144 -0.01175 0.00403 0.00000 0.00404 2.10548 A14 2.07723 0.00739 -0.00027 0.00000 -0.00025 2.07698 A15 2.10451 0.00439 -0.00383 0.00000 -0.00381 2.10070 A16 2.08704 0.00241 0.00130 0.00000 0.00132 2.08836 A17 2.08780 -0.00015 -0.00034 0.00000 -0.00035 2.08745 A18 2.10834 -0.00226 -0.00095 0.00000 -0.00096 2.10738 A19 1.91202 0.01869 0.02825 0.00000 0.02856 1.94058 A20 1.93887 0.00477 0.02075 0.00000 0.02105 1.95992 A21 1.81799 -0.00039 0.00073 0.00000 0.00132 1.81931 A22 2.02252 0.02560 0.02416 0.00000 0.02481 2.04733 A23 1.83491 -0.10011 -0.01013 0.00000 -0.01040 1.82451 A24 1.97647 0.01343 0.03833 0.00000 0.03903 2.01550 A25 1.81138 0.06700 -0.01897 0.00000 -0.01904 1.79234 A26 1.91059 -0.00464 -0.00594 0.00000 -0.00454 1.90605 A27 1.89491 -0.00260 -0.04405 0.00000 -0.04427 1.85064 A28 2.00593 0.00410 0.05505 0.00000 0.05505 2.06098 A29 2.28590 -0.20776 -0.00553 0.00000 -0.00553 2.28036 D1 -0.00991 -0.00408 -0.00314 0.00000 -0.00317 -0.01308 D2 -3.13763 -0.01093 -0.01313 0.00000 -0.01319 3.13236 D3 3.12850 0.00211 0.00315 0.00000 0.00313 3.13163 D4 0.00078 -0.00474 -0.00684 0.00000 -0.00689 -0.00610 D5 -0.01013 0.00506 0.00510 0.00000 0.00509 -0.00504 D6 3.13703 0.00426 0.00185 0.00000 0.00182 3.13885 D7 3.13460 -0.00106 -0.00112 0.00000 -0.00114 3.13346 D8 -0.00142 -0.00186 -0.00438 0.00000 -0.00441 -0.00583 D9 0.02201 -0.00604 -0.00589 0.00000 -0.00585 0.01616 D10 -3.09899 -0.02317 -0.03150 0.00000 -0.03166 -3.13065 D11 -3.13325 0.00067 0.00396 0.00000 0.00401 -3.12923 D12 0.02893 -0.01646 -0.02165 0.00000 -0.02180 0.00714 D13 -0.01408 0.01482 0.01273 0.00000 0.01275 -0.00132 D14 3.05805 0.01053 0.02535 0.00000 0.02528 3.08333 D15 3.10695 0.03236 0.03867 0.00000 0.03860 -3.13763 D16 -0.10412 0.02808 0.05129 0.00000 0.05113 -0.05299 D17 1.66685 0.02284 0.06272 0.00000 0.06245 1.72930 D18 -0.33215 0.00966 0.03037 0.00000 0.03056 -0.30159 D19 -1.45398 0.00547 0.03656 0.00000 0.03636 -1.41762 D20 2.83020 -0.00771 0.00420 0.00000 0.00447 2.83467 D21 -0.00589 -0.01384 -0.01083 0.00000 -0.01082 -0.01671 D22 3.13218 -0.00708 0.00010 0.00000 0.00012 3.13230 D23 -3.07513 -0.00496 -0.02490 0.00000 -0.02503 -3.10016 D24 0.06295 0.00181 -0.01396 0.00000 -0.01409 0.04886 D25 -2.82812 0.03502 0.07212 0.00000 0.07172 -2.75641 D26 -0.83974 0.06492 0.05408 0.00000 0.05402 -0.78573 D27 1.22624 0.00552 0.01352 0.00000 0.01404 1.24028 D28 0.24268 0.02935 0.08522 0.00000 0.08478 0.32746 D29 2.23106 0.05925 0.06717 0.00000 0.06708 2.29814 D30 -1.98614 -0.00015 0.02662 0.00000 0.02710 -1.95904 D31 0.01804 0.00378 0.00190 0.00000 0.00188 0.01992 D32 -3.12919 0.00459 0.00520 0.00000 0.00519 -3.12400 D33 -3.11998 -0.00310 -0.00916 0.00000 -0.00922 -3.12920 D34 0.01598 -0.00229 -0.00587 0.00000 -0.00591 0.01006 D35 1.10687 -0.01962 0.10164 0.00000 0.10153 1.20840 D36 -3.04461 -0.00490 0.11568 0.00000 0.11599 -2.92862 D37 -1.01326 0.02194 0.08428 0.00000 0.08408 -0.92918 D38 1.36753 0.02126 -0.09785 0.00000 -0.09785 1.26968 Item Value Threshold Converged? Maximum Force 0.207762 0.000450 NO RMS Force 0.032620 0.000300 NO Maximum Displacement 0.454904 0.001800 NO RMS Displacement 0.091702 0.001200 NO Predicted change in Energy=-1.180292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973175 -0.941155 -0.179507 2 6 0 1.699024 -1.477560 -0.048299 3 6 0 0.584003 -0.644978 0.161572 4 6 0 0.772318 0.745649 0.217841 5 6 0 2.063928 1.282479 0.066283 6 6 0 3.160161 0.448596 -0.119133 7 1 0 -1.053954 -1.317098 1.378603 8 1 0 3.834302 -1.591331 -0.332656 9 1 0 1.548383 -2.555044 -0.103148 10 6 0 -0.767863 -1.240908 0.313069 11 6 0 -0.443530 1.651078 0.368055 12 1 0 2.194326 2.363180 0.103326 13 1 0 4.162231 0.861141 -0.220272 14 1 0 -0.336646 2.699339 0.043522 15 16 0 -2.228051 -0.244090 -0.557593 16 8 0 -1.403051 1.126119 -0.568637 17 8 0 -3.333080 -0.380047 0.405638 18 1 0 -0.935690 1.625064 1.355352 19 1 0 -0.810603 -2.278689 -0.053814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388671 0.000000 3 C 2.431501 1.407306 0.000000 4 C 2.801243 2.423277 1.404447 0.000000 5 C 2.414890 2.786414 2.431944 1.406917 0.000000 6 C 1.403573 2.418681 2.812701 2.429730 1.389772 7 H 4.334375 3.104945 2.148444 2.989575 4.266283 8 H 1.089827 2.157131 3.421153 3.891050 3.398847 9 H 2.154182 1.089345 2.156028 3.405860 3.875704 10 C 3.785214 2.504421 1.485135 2.515479 3.800978 11 C 4.323583 3.814743 2.523952 1.523369 2.552308 12 H 3.406645 3.875513 3.412557 2.156764 1.089169 13 H 2.159581 3.400954 3.901015 3.420058 2.159286 14 H 4.925226 4.647459 3.470733 2.253241 2.787609 15 S 5.261330 4.147619 2.930112 3.253166 4.597904 16 O 4.855553 4.083230 2.760141 2.344256 3.528104 17 O 6.358152 5.170364 3.933612 4.261074 5.657461 18 H 4.921433 4.305605 2.981220 2.232621 3.282800 19 H 4.015192 2.634400 2.158779 3.424332 4.578130 6 7 8 9 10 6 C 0.000000 7 H 4.808290 0.000000 8 H 2.159018 5.186392 0.000000 9 H 3.408803 3.240410 2.491354 0.000000 10 C 4.297743 1.105900 4.660438 2.695401 0.000000 11 C 3.830131 3.194353 5.413322 4.677736 2.910636 12 H 2.155912 5.071696 4.303226 4.964756 4.669905 13 H 1.088379 5.874497 2.476850 4.303050 5.385991 14 H 4.161725 4.292870 5.995679 5.584209 3.972928 15 S 5.450219 2.505735 6.214320 4.450672 1.970749 16 O 4.635083 3.143711 5.905090 4.741161 2.604552 17 O 6.566903 2.649366 7.306412 5.368255 2.707396 18 H 4.509344 2.944630 5.995615 5.076529 3.054230 19 H 4.817604 1.742325 4.703760 2.375631 1.101553 11 12 13 14 15 11 C 0.000000 12 H 2.745079 0.000000 13 H 4.709901 2.496695 0.000000 14 H 1.102541 2.553899 4.867079 0.000000 15 S 2.762788 5.176107 6.493922 3.550003 0.000000 16 O 1.440019 3.863027 5.582468 1.996742 1.599443 17 O 3.532192 6.178099 7.623123 4.311887 1.472206 18 H 1.103473 3.450998 5.390267 1.798282 2.970403 19 H 3.969355 5.531838 5.883478 5.001487 2.530325 16 17 18 19 16 O 0.000000 17 O 2.634912 0.000000 18 H 2.041839 3.266482 0.000000 19 H 3.494102 3.190428 4.152190 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021841 -0.960150 -0.170511 2 6 0 1.747808 -1.491920 -0.020615 3 6 0 0.637733 -0.654677 0.196795 4 6 0 0.830669 0.735739 0.241426 5 6 0 2.121920 1.267746 0.070973 6 6 0 3.213494 0.429421 -0.121753 7 1 0 -0.987601 -1.313784 1.437634 8 1 0 3.879234 -1.613865 -0.329434 9 1 0 1.593454 -2.569302 -0.066389 10 6 0 -0.713938 -1.245606 0.368300 11 6 0 -0.380725 1.645721 0.399885 12 1 0 2.255831 2.348284 0.099161 13 1 0 4.215469 0.838335 -0.237526 14 1 0 -0.274703 2.691457 0.067027 15 16 0 -2.181489 -0.250389 -0.491752 16 8 0 -1.352771 1.117288 -0.521820 17 8 0 -3.275412 -0.376619 0.485381 18 1 0 -0.861225 1.627796 1.393087 19 1 0 -0.763984 -2.285701 0.008974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4760321 0.6595494 0.5494813 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 339.6640504261 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000136 -0.000754 0.002848 Ang= -0.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001836 0.001152 -0.001839 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662395601457E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9981 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 0.002963608 0.001537258 -0.000264406 2 6 -0.002242201 -0.004413738 -0.000121704 3 6 -0.011877946 0.001899922 -0.002663332 4 6 -0.005631354 0.013775827 0.004517265 5 6 -0.006416983 0.003517504 0.002232825 6 6 0.001554746 -0.001992402 -0.000155705 7 1 -0.000277498 0.002423548 -0.000932342 8 1 -0.000663736 -0.000346642 0.000105295 9 1 0.001155709 -0.000239384 0.000000523 10 6 -0.019007008 0.002335794 -0.006331819 11 6 0.002175404 -0.022094699 -0.001094885 12 1 0.000811876 0.000168826 -0.000270641 13 1 -0.000480117 0.000646350 -0.000106379 14 1 0.005026092 -0.001223007 -0.001159160 15 16 0.022987307 -0.031038968 0.028367794 16 8 -0.006889454 0.029792414 -0.015935323 17 8 0.012167714 0.002689300 -0.008205729 18 1 0.006336974 -0.000087472 0.003997512 19 1 -0.001693134 0.002649572 -0.001979789 ------------------------------------------------------------------- Cartesian Forces: Max 0.031038968 RMS 0.009562094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123782883 RMS 0.022783714 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00939 0.01319 0.01547 0.01778 Eigenvalues --- 0.02073 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04620 0.05549 0.06508 0.09013 Eigenvalues --- 0.10593 0.11051 0.15226 0.15795 0.15997 Eigenvalues --- 0.16000 0.16000 0.16009 0.16956 0.18477 Eigenvalues --- 0.21999 0.22560 0.23271 0.24282 0.24757 Eigenvalues --- 0.28320 0.31973 0.32599 0.32835 0.33019 Eigenvalues --- 0.34870 0.34898 0.34994 0.35001 0.36105 Eigenvalues --- 0.38389 0.41402 0.43487 0.44938 0.45764 Eigenvalues --- 0.46120 0.48516 0.55455 0.96764 1.13485 Eigenvalues --- 10.69722 RFO step: Lambda=-1.69286179D-02 EMin= 4.03245558D-03 Quartic linear search produced a step of 0.00147. Iteration 1 RMS(Cart)= 0.05562626 RMS(Int)= 0.00248215 Iteration 2 RMS(Cart)= 0.00339268 RMS(Int)= 0.00046942 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00046930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62421 0.00825 0.00001 0.00860 0.00861 2.63282 R2 2.65237 0.00819 -0.00001 -0.00200 -0.00201 2.65036 R3 2.05947 -0.00033 0.00000 -0.00080 -0.00080 2.05867 R4 2.65942 0.00066 -0.00001 -0.00144 -0.00145 2.65798 R5 2.05856 0.00008 0.00000 0.00060 0.00060 2.05916 R6 2.65402 -0.00925 -0.00003 -0.00489 -0.00492 2.64910 R7 2.80650 0.01518 -0.00001 0.00111 0.00109 2.80759 R8 2.65869 -0.00910 -0.00002 -0.01287 -0.01289 2.64580 R9 2.87875 -0.04583 0.00005 -0.00054 -0.00049 2.87826 R10 2.62629 0.00418 0.00001 0.00748 0.00749 2.63377 R11 2.05823 0.00026 0.00000 0.00061 0.00061 2.05884 R12 2.05674 -0.00019 0.00000 -0.00012 -0.00012 2.05662 R13 2.08985 -0.00099 0.00000 0.00645 0.00645 2.09630 R14 2.08163 -0.00177 0.00001 0.00524 0.00524 2.08687 R15 2.08350 -0.00033 0.00002 0.01000 0.01002 2.09352 R16 2.72124 -0.02211 0.00012 -0.03613 -0.03601 2.68523 R17 2.08526 0.00075 0.00003 0.01360 0.01363 2.09889 R18 3.02251 0.00629 0.00007 0.02560 0.02567 3.04818 R19 2.78207 -0.01475 0.00000 -0.00902 -0.00902 2.77305 A1 2.09513 0.00395 0.00000 0.00003 0.00001 2.09515 A2 2.10345 -0.00268 0.00000 -0.00226 -0.00226 2.10119 A3 2.08460 -0.00128 0.00000 0.00225 0.00225 2.08685 A4 2.10893 -0.00748 -0.00001 -0.00509 -0.00511 2.10382 A5 2.09924 0.00255 0.00001 -0.00182 -0.00182 2.09742 A6 2.07501 0.00493 0.00000 0.00687 0.00686 2.08187 A7 2.07777 -0.00428 0.00001 0.00118 0.00114 2.07891 A8 2.09328 0.02404 0.00001 -0.00277 -0.00279 2.09049 A9 2.11213 -0.01979 -0.00002 0.00166 0.00161 2.11374 A10 2.09046 0.02100 0.00001 0.00750 0.00749 2.09795 A11 2.07767 -0.07161 -0.00003 -0.00485 -0.00487 2.07279 A12 2.11362 0.05039 0.00002 -0.00272 -0.00269 2.11093 A13 2.10548 -0.01404 -0.00001 -0.00444 -0.00450 2.10098 A14 2.07698 0.00786 0.00000 0.00403 0.00401 2.08100 A15 2.10070 0.00618 0.00001 0.00050 0.00049 2.10119 A16 2.08836 0.00081 0.00000 0.00091 0.00089 2.08924 A17 2.08745 0.00038 0.00000 0.00196 0.00196 2.08941 A18 2.10738 -0.00119 0.00000 -0.00287 -0.00286 2.10451 A19 1.94058 -0.00014 -0.00004 -0.01796 -0.01800 1.92258 A20 1.95992 0.00299 -0.00003 0.00334 0.00332 1.96323 A21 1.81931 0.00170 0.00000 0.01016 0.01017 1.82948 A22 2.04733 0.02890 -0.00003 -0.03857 -0.03986 2.00747 A23 1.82451 -0.09223 0.00001 0.02055 0.02088 1.84539 A24 2.01550 -0.00347 -0.00005 -0.04036 -0.04225 1.97325 A25 1.79234 0.04629 0.00003 0.01615 0.01642 1.80875 A26 1.90605 -0.00352 0.00001 -0.00436 -0.00720 1.89886 A27 1.85064 0.02521 0.00006 0.07022 0.07059 1.92123 A28 2.06098 -0.00534 -0.00008 -0.05880 -0.05888 2.00210 A29 2.28036 -0.12378 0.00001 -0.16392 -0.16391 2.11645 D1 -0.01308 -0.00161 0.00000 0.00302 0.00300 -0.01008 D2 3.13236 -0.00297 0.00002 0.01283 0.01277 -3.13805 D3 3.13163 0.00026 0.00000 -0.00281 -0.00279 3.12885 D4 -0.00610 -0.00110 0.00001 0.00700 0.00698 0.00088 D5 -0.00504 0.00122 -0.00001 -0.00529 -0.00527 -0.01031 D6 3.13885 0.00171 0.00000 -0.00168 -0.00165 3.13720 D7 3.13346 -0.00063 0.00000 0.00047 0.00046 3.13392 D8 -0.00583 -0.00015 0.00001 0.00407 0.00408 -0.00175 D9 0.01616 -0.00111 0.00001 0.00976 0.00972 0.02588 D10 -3.13065 -0.00601 0.00004 0.02543 0.02541 -3.10525 D11 -3.12923 0.00023 -0.00001 0.00007 0.00002 -3.12921 D12 0.00714 -0.00468 0.00003 0.01573 0.01570 0.02284 D13 -0.00132 0.00415 -0.00002 -0.02011 -0.02017 -0.02149 D14 3.08333 0.00146 -0.00004 -0.02169 -0.02175 3.06158 D15 -3.13763 0.00898 -0.00005 -0.03594 -0.03606 3.10949 D16 -0.05299 0.00629 -0.00007 -0.03751 -0.03764 -0.09063 D17 1.72930 0.00410 -0.00009 -0.04329 -0.04338 1.68592 D18 -0.30159 0.00017 -0.00004 -0.04648 -0.04651 -0.34810 D19 -1.41762 -0.00085 -0.00005 -0.02732 -0.02738 -1.44499 D20 2.83467 -0.00479 -0.00001 -0.03051 -0.03051 2.80417 D21 -0.01671 -0.00453 0.00001 0.01809 0.01809 0.00138 D22 3.13230 -0.00332 0.00000 0.00454 0.00455 3.13685 D23 -3.10016 0.00230 0.00003 0.01976 0.01977 -3.08039 D24 0.04886 0.00352 0.00002 0.00621 0.00622 0.05508 D25 -2.75641 0.01704 -0.00010 -0.07318 -0.07226 -2.82867 D26 -0.78573 0.02668 -0.00007 -0.05880 -0.05874 -0.84446 D27 1.24028 -0.00490 -0.00002 0.01963 0.01841 1.25869 D28 0.32746 0.01324 -0.00012 -0.07444 -0.07351 0.25395 D29 2.29814 0.02289 -0.00009 -0.06006 -0.05999 2.23816 D30 -1.95904 -0.00869 -0.00004 0.01837 0.01716 -1.94188 D31 0.01992 0.00170 0.00000 -0.00529 -0.00526 0.01466 D32 -3.12400 0.00121 -0.00001 -0.00893 -0.00890 -3.13291 D33 -3.12920 0.00047 0.00001 0.00845 0.00846 -3.12074 D34 0.01006 -0.00002 0.00001 0.00481 0.00482 0.01488 D35 1.20840 -0.03838 -0.00014 -0.01048 -0.01001 1.19839 D36 -2.92862 -0.02516 -0.00016 -0.03742 -0.03800 -2.96662 D37 -0.92918 -0.00011 -0.00012 -0.00887 -0.00919 -0.93837 D38 1.26968 -0.00287 0.00013 0.01958 0.01972 1.28940 Item Value Threshold Converged? Maximum Force 0.123783 0.000450 NO RMS Force 0.022784 0.000300 NO Maximum Displacement 0.295995 0.001800 NO RMS Displacement 0.056591 0.001200 NO Predicted change in Energy=-9.048574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953432 -0.937149 -0.180122 2 6 0 1.677046 -1.482209 -0.058336 3 6 0 0.562013 -0.651020 0.151863 4 6 0 0.746964 0.737509 0.206140 5 6 0 2.030200 1.282687 0.078258 6 6 0 3.133906 0.451701 -0.105558 7 1 0 -1.024123 -1.350125 1.404520 8 1 0 3.816846 -1.584094 -0.331036 9 1 0 1.534806 -2.561181 -0.112633 10 6 0 -0.784958 -1.253370 0.325626 11 6 0 -0.477070 1.635700 0.328034 12 1 0 2.155209 2.364242 0.118334 13 1 0 4.133819 0.871451 -0.197277 14 1 0 -0.308418 2.696739 0.057711 15 16 0 -2.112810 -0.257140 -0.533100 16 8 0 -1.389951 1.179202 -0.660599 17 8 0 -3.176446 -0.321231 0.475824 18 1 0 -0.949716 1.593011 1.332225 19 1 0 -0.841367 -2.282979 -0.069672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393227 0.000000 3 C 2.431248 1.406541 0.000000 4 C 2.796815 2.421187 1.401844 0.000000 5 C 2.418013 2.790704 2.429036 1.400096 0.000000 6 C 1.402510 2.421710 2.810141 2.424114 1.393733 7 H 4.301462 3.074688 2.138626 2.988491 4.244945 8 H 1.089402 2.159512 3.420199 3.886203 3.402655 9 H 2.157437 1.089661 2.159860 3.406415 3.880358 10 C 3.785674 2.502251 1.485715 2.514888 3.797090 11 C 4.318114 3.809311 2.517900 1.523110 2.544289 12 H 3.409607 3.880082 3.410455 2.153398 1.089493 13 H 2.159778 3.405106 3.898412 3.413425 2.161075 14 H 4.888903 4.628082 3.460348 2.230346 2.732965 15 S 5.123847 4.011135 2.789084 3.116747 4.461991 16 O 4.855386 4.105156 2.796421 2.347921 3.500579 17 O 6.195565 5.018923 3.766934 4.072691 5.462580 18 H 4.891162 4.276741 2.951992 2.208772 3.247866 19 H 4.027897 2.642682 2.163756 3.423772 4.580585 6 7 8 9 10 6 C 0.000000 7 H 4.776621 0.000000 8 H 2.159099 5.147997 0.000000 9 H 3.410957 3.211935 2.492009 0.000000 10 C 4.295425 1.109312 4.660170 2.698841 0.000000 11 C 3.824787 3.220751 5.407324 4.675001 2.905430 12 H 2.160044 5.055585 4.307242 4.969712 4.666333 13 H 1.088314 5.839992 2.479528 4.306390 5.383554 14 H 4.112961 4.324723 5.957723 5.574245 3.987759 15 S 5.311617 2.476737 6.079676 4.334800 1.868977 16 O 4.615475 3.285733 5.903825 4.779637 2.693708 17 O 6.384041 2.559999 7.152062 5.249720 2.571120 18 H 4.477251 2.944963 5.964943 5.051512 3.023618 19 H 4.825200 1.754098 4.717595 2.392789 1.104327 11 12 13 14 15 11 C 0.000000 12 H 2.739276 0.000000 13 H 4.703224 2.498587 0.000000 14 H 1.107845 2.486702 4.809383 0.000000 15 S 2.645759 5.050940 6.356639 3.511451 0.000000 16 O 1.420963 3.818273 5.551703 1.997147 1.613029 17 O 3.337373 5.980477 7.437441 4.184321 1.467433 18 H 1.110683 3.421825 5.357457 1.803847 2.873201 19 H 3.955619 5.532764 5.892299 5.009775 2.436258 16 17 18 19 16 O 0.000000 17 O 2.595058 0.000000 18 H 2.082400 3.058770 0.000000 19 H 3.554832 3.098163 4.123148 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 2.989484 -0.931123 -0.172916 2 6 0 1.717383 -1.485074 -0.046503 3 6 0 0.598922 -0.662647 0.179367 4 6 0 0.775830 0.726458 0.244623 5 6 0 2.054735 1.280623 0.112064 6 6 0 3.162064 0.458095 -0.087338 7 1 0 -0.973511 -1.382549 1.437507 8 1 0 3.855661 -1.571388 -0.335995 9 1 0 1.581302 -2.564376 -0.109342 10 6 0 -0.743023 -1.274777 0.357769 11 6 0 -0.452695 1.615995 0.383600 12 1 0 2.173462 2.362528 0.160834 13 1 0 4.158692 0.884777 -0.182748 14 1 0 -0.292525 2.680402 0.121485 15 16 0 -2.083299 -0.279163 -0.482164 16 8 0 -1.370160 1.162667 -0.602243 17 8 0 -3.138943 -0.358720 0.534028 18 1 0 -0.917541 1.561513 1.390857 19 1 0 -0.796130 -2.301173 -0.046247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4394322 0.6931795 0.5728118 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7942386280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002641 0.001262 -0.004101 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758111329286E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.000575126 0.001311005 0.000156962 2 6 0.000363628 -0.002287807 0.000664445 3 6 -0.002621691 -0.004924106 -0.000545850 4 6 -0.008228595 0.012067681 0.003623243 5 6 -0.000359846 0.002803352 0.000058585 6 6 0.000303056 -0.001549534 -0.000031279 7 1 -0.002017737 0.001362574 -0.000665449 8 1 -0.000581994 -0.000351910 -0.000095417 9 1 0.000976148 0.000303968 -0.000180420 10 6 0.001599618 0.003117953 -0.005502718 11 6 0.015575692 -0.004582535 0.006810679 12 1 0.001110568 0.000023287 0.000005757 13 1 -0.000378133 0.000553941 0.000061181 14 1 0.002529478 -0.001607569 0.000008552 15 16 -0.006196276 -0.029897945 0.007009964 16 8 -0.003504505 0.019249808 -0.008194666 17 8 -0.000889660 0.004088890 -0.001904983 18 1 0.002282788 -0.000057169 -0.001358709 19 1 -0.000537665 0.000376114 0.000080124 ------------------------------------------------------------------- Cartesian Forces: Max 0.029897945 RMS 0.006080507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026561002 RMS 0.004971661 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 10 DE= -9.57D-03 DEPred=-9.05D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 6.0000D-01 8.2012D-01 Trust test= 1.06D+00 RLast= 2.73D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00935 0.01321 0.01548 0.01780 Eigenvalues --- 0.02073 0.02089 0.02104 0.02117 0.02118 Eigenvalues --- 0.02129 0.04859 0.05820 0.06490 0.09218 Eigenvalues --- 0.10191 0.11207 0.13330 0.15683 0.15893 Eigenvalues --- 0.15999 0.16000 0.16000 0.16072 0.18159 Eigenvalues --- 0.21999 0.22562 0.24004 0.24259 0.24702 Eigenvalues --- 0.30165 0.31953 0.32596 0.32837 0.33020 Eigenvalues --- 0.34870 0.34898 0.34994 0.35001 0.35963 Eigenvalues --- 0.38378 0.41418 0.43692 0.44975 0.45747 Eigenvalues --- 0.46112 0.49513 0.65263 0.95899 1.08757 Eigenvalues --- 10.12704 RFO step: Lambda=-5.63932779D-03 EMin= 4.03890590D-03 Quartic linear search produced a step of 0.05605. Iteration 1 RMS(Cart)= 0.05588010 RMS(Int)= 0.00411746 Iteration 2 RMS(Cart)= 0.00419151 RMS(Int)= 0.00020678 Iteration 3 RMS(Cart)= 0.00002702 RMS(Int)= 0.00020641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00103 0.00048 0.00505 0.00553 2.63835 R2 2.65036 0.00105 -0.00011 0.00066 0.00055 2.65091 R3 2.05867 -0.00024 -0.00004 -0.00097 -0.00101 2.05766 R4 2.65798 0.00123 -0.00008 0.00199 0.00191 2.65989 R5 2.05916 -0.00042 0.00003 -0.00082 -0.00079 2.05838 R6 2.64910 0.00054 -0.00028 0.00154 0.00127 2.65037 R7 2.80759 -0.00181 0.00006 0.00076 0.00082 2.80841 R8 2.64580 0.00065 -0.00072 -0.00330 -0.00402 2.64178 R9 2.87826 -0.01524 -0.00003 -0.04102 -0.04105 2.83721 R10 2.63377 0.00092 0.00042 0.00423 0.00465 2.63842 R11 2.05884 0.00015 0.00003 0.00068 0.00072 2.05956 R12 2.05662 -0.00014 -0.00001 -0.00041 -0.00042 2.05620 R13 2.09630 -0.00033 0.00036 0.00706 0.00742 2.10372 R14 2.08687 -0.00035 0.00029 0.00078 0.00107 2.08795 R15 2.09352 -0.00116 0.00056 0.00073 0.00129 2.09481 R16 2.68523 0.01106 -0.00202 0.09108 0.08906 2.77430 R17 2.09889 -0.00220 0.00076 -0.00104 -0.00028 2.09861 R18 3.04818 0.02656 0.00144 0.06102 0.06246 3.11064 R19 2.77305 -0.00084 -0.00051 -0.00292 -0.00342 2.76962 A1 2.09515 0.00122 0.00000 0.00492 0.00491 2.10006 A2 2.10119 -0.00126 -0.00013 -0.00675 -0.00687 2.09432 A3 2.08685 0.00004 0.00013 0.00183 0.00196 2.08880 A4 2.10382 -0.00195 -0.00029 -0.00783 -0.00812 2.09570 A5 2.09742 0.00003 -0.00010 -0.00298 -0.00309 2.09433 A6 2.08187 0.00194 0.00038 0.01077 0.01115 2.09302 A7 2.07891 0.00020 0.00006 -0.00067 -0.00061 2.07830 A8 2.09049 0.00682 -0.00016 0.01620 0.01603 2.10651 A9 2.11374 -0.00699 0.00009 -0.01558 -0.01550 2.09824 A10 2.09795 0.00222 0.00042 0.01082 0.01124 2.10919 A11 2.07279 -0.00899 -0.00027 -0.02670 -0.02698 2.04582 A12 2.11093 0.00673 -0.00015 0.01559 0.01542 2.12635 A13 2.10098 -0.00261 -0.00025 -0.01081 -0.01106 2.08992 A14 2.08100 0.00243 0.00023 0.01208 0.01230 2.09330 A15 2.10119 0.00019 0.00003 -0.00129 -0.00126 2.09993 A16 2.08924 0.00095 0.00005 0.00341 0.00344 2.09269 A17 2.08941 0.00020 0.00011 0.00270 0.00281 2.09223 A18 2.10451 -0.00115 -0.00016 -0.00613 -0.00629 2.09822 A19 1.92258 0.00287 -0.00101 -0.00654 -0.00756 1.91503 A20 1.96323 0.00102 0.00019 0.01387 0.01404 1.97728 A21 1.82948 -0.00012 0.00057 0.01137 0.01192 1.84139 A22 2.00747 -0.00207 -0.00223 -0.02183 -0.02457 1.98290 A23 1.84539 -0.00367 0.00117 0.00894 0.01030 1.85570 A24 1.97325 0.00027 -0.00237 -0.03291 -0.03588 1.93737 A25 1.80875 0.00800 0.00092 0.01181 0.01275 1.82150 A26 1.89886 0.00077 -0.00040 0.00475 0.00299 1.90185 A27 1.92123 -0.00295 0.00396 0.03695 0.04105 1.96228 A28 2.00210 -0.00928 -0.00330 -0.06794 -0.07124 1.93086 A29 2.11645 -0.01521 -0.00919 -0.06203 -0.07122 2.04523 D1 -0.01008 -0.00052 0.00017 0.00058 0.00074 -0.00934 D2 -3.13805 -0.00171 0.00072 0.00418 0.00488 -3.13317 D3 3.12885 0.00046 -0.00016 0.00009 -0.00006 3.12879 D4 0.00088 -0.00073 0.00039 0.00370 0.00408 0.00496 D5 -0.01031 0.00079 -0.00030 -0.00427 -0.00458 -0.01489 D6 3.13720 0.00062 -0.00009 0.00036 0.00029 3.13749 D7 3.13392 -0.00018 0.00003 -0.00378 -0.00377 3.13015 D8 -0.00175 -0.00035 0.00023 0.00086 0.00110 -0.00065 D9 0.02588 -0.00109 0.00054 0.00523 0.00575 0.03163 D10 -3.10525 -0.00357 0.00142 0.01129 0.01276 -3.09248 D11 -3.12921 0.00007 0.00000 0.00155 0.00150 -3.12771 D12 0.02284 -0.00241 0.00088 0.00762 0.00852 0.03136 D13 -0.02149 0.00238 -0.00113 -0.00765 -0.00881 -0.03031 D14 3.06158 0.00185 -0.00122 -0.01284 -0.01404 3.04753 D15 3.10949 0.00498 -0.00202 -0.01360 -0.01560 3.09389 D16 -0.09063 0.00446 -0.00211 -0.01879 -0.02083 -0.11146 D17 1.68592 0.00338 -0.00243 -0.05939 -0.06182 1.62410 D18 -0.34810 0.00104 -0.00261 -0.07788 -0.08051 -0.42861 D19 -1.44499 0.00080 -0.00153 -0.05330 -0.05482 -1.49981 D20 2.80417 -0.00154 -0.00171 -0.07179 -0.07350 2.73066 D21 0.00138 -0.00214 0.00101 0.00401 0.00502 0.00640 D22 3.13685 -0.00098 0.00025 0.00144 0.00167 3.13852 D23 -3.08039 -0.00106 0.00111 0.01075 0.01193 -3.06846 D24 0.05508 0.00010 0.00035 0.00818 0.00858 0.06366 D25 -2.82867 0.00311 -0.00405 -0.01163 -0.01523 -2.84390 D26 -0.84446 0.00946 -0.00329 -0.00279 -0.00602 -0.85049 D27 1.25869 0.00357 0.00103 0.02958 0.03006 1.28875 D28 0.25395 0.00242 -0.00412 -0.01704 -0.02068 0.23327 D29 2.23816 0.00877 -0.00336 -0.00820 -0.01147 2.22668 D30 -1.94188 0.00288 0.00096 0.02417 0.02461 -1.91727 D31 0.01466 0.00053 -0.00029 0.00197 0.00170 0.01636 D32 -3.13291 0.00071 -0.00050 -0.00268 -0.00316 -3.13606 D33 -3.12074 -0.00065 0.00047 0.00453 0.00502 -3.11572 D34 0.01488 -0.00047 0.00027 -0.00012 0.00016 0.01504 D35 1.19839 0.00037 -0.00056 0.09551 0.09509 1.29348 D36 -2.96662 0.00017 -0.00213 0.08046 0.07805 -2.88856 D37 -0.93837 0.00395 -0.00051 0.10881 0.10842 -0.82995 D38 1.28940 0.00765 0.00111 0.02733 0.02843 1.31784 Item Value Threshold Converged? Maximum Force 0.026561 0.000450 NO RMS Force 0.004972 0.000300 NO Maximum Displacement 0.304107 0.001800 NO RMS Displacement 0.056457 0.001200 NO Predicted change in Energy=-3.154028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.963243 -0.924421 -0.175255 2 6 0 1.688135 -1.482053 -0.063952 3 6 0 0.571115 -0.651862 0.146422 4 6 0 0.755376 0.737341 0.203145 5 6 0 2.031693 1.296366 0.089894 6 6 0 3.138711 0.464727 -0.089677 7 1 0 -0.987992 -1.378068 1.413861 8 1 0 3.827921 -1.568801 -0.326040 9 1 0 1.558968 -2.561981 -0.123331 10 6 0 -0.783690 -1.234802 0.328946 11 6 0 -0.476359 1.589830 0.304439 12 1 0 2.157483 2.378090 0.133138 13 1 0 4.136211 0.891227 -0.173587 14 1 0 -0.302145 2.654035 0.047636 15 16 0 -2.155902 -0.324435 -0.462091 16 8 0 -1.396520 1.110440 -0.734208 17 8 0 -3.234832 -0.160304 0.516182 18 1 0 -0.918166 1.531619 1.321645 19 1 0 -0.893869 -2.235201 -0.126965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396153 0.000000 3 C 2.429000 1.407553 0.000000 4 C 2.789143 2.422208 1.402517 0.000000 5 C 2.422805 2.803803 2.435585 1.397970 0.000000 6 C 1.402799 2.427918 2.809816 2.416682 1.396194 7 H 4.282913 3.058823 2.136490 2.996685 4.245466 8 H 1.088866 2.157522 3.416252 3.877997 3.407142 9 H 2.157843 1.089245 2.167297 3.411433 3.893042 10 C 3.793424 2.515039 1.486147 2.504775 3.793460 11 C 4.287474 3.775872 2.479386 1.501389 2.534261 12 H 3.413346 3.893563 3.420138 2.159366 1.089871 13 H 2.161581 3.411386 3.897876 3.405240 2.159296 14 H 4.849514 4.591393 3.420716 2.194595 2.700343 15 S 5.162161 4.034254 2.813204 3.169455 4.524117 16 O 4.843616 4.084771 2.784386 2.376655 3.530773 17 O 6.283159 5.130221 3.855332 4.101892 5.480866 18 H 4.830960 4.218400 2.892524 2.163945 3.205343 19 H 4.074039 2.690343 2.174369 3.415404 4.591068 6 7 8 9 10 6 C 0.000000 7 H 4.763003 0.000000 8 H 2.160119 5.124124 0.000000 9 H 3.414335 3.201814 2.485084 0.000000 10 C 4.295216 1.113241 4.669852 2.730203 0.000000 11 C 3.806563 3.209518 5.375991 4.643607 2.841409 12 H 2.161807 5.063891 4.310354 4.982800 4.662814 13 H 1.088094 5.824702 2.483952 4.309217 5.383119 14 H 4.080614 4.312170 5.918565 5.540739 3.928623 15 S 5.366041 2.448132 6.113353 4.349900 1.826875 16 O 4.626087 3.312668 5.885551 4.753394 2.646888 17 O 6.432712 2.708701 7.250908 5.399772 2.682852 18 H 4.425872 2.911985 5.903626 4.998170 2.942213 19 H 4.853113 1.765695 4.772737 2.474512 1.104894 11 12 13 14 15 11 C 0.000000 12 H 2.754600 0.000000 13 H 4.689602 2.494034 0.000000 14 H 1.108526 2.476536 4.780736 0.000000 15 S 2.659482 5.124766 6.414963 3.545070 0.000000 16 O 1.468094 3.871713 5.565381 2.047345 1.646079 17 O 3.273679 5.972205 7.477551 4.091539 1.465621 18 H 1.110535 3.404215 5.309666 1.806211 2.856333 19 H 3.871858 5.537224 5.922705 4.928006 2.314316 16 17 18 19 16 O 0.000000 17 O 2.560792 0.000000 18 H 2.152381 2.979650 0.000000 19 H 3.437253 3.193577 4.035838 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009500 -0.916400 -0.159813 2 6 0 1.737909 -1.481983 -0.048388 3 6 0 0.616696 -0.659439 0.169576 4 6 0 0.793125 0.730458 0.233707 5 6 0 2.065912 1.297452 0.120338 6 6 0 3.177213 0.473228 -0.066806 7 1 0 -0.934900 -1.401770 1.436891 8 1 0 3.877466 -1.554929 -0.316484 9 1 0 1.614790 -2.562283 -0.113561 10 6 0 -0.734259 -1.251192 0.352284 11 6 0 -0.443215 1.575256 0.343015 12 1 0 2.185602 2.379619 0.169395 13 1 0 4.172026 0.905930 -0.150867 14 1 0 -0.275785 2.641883 0.091807 15 16 0 -2.113737 -0.344275 -0.430031 16 8 0 -1.363318 1.096464 -0.695959 17 8 0 -3.191031 -0.191897 0.551938 18 1 0 -0.882021 1.508746 1.361010 19 1 0 -0.839884 -2.249611 -0.109012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4996107 0.6802965 0.5672377 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4094030634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011564 -0.000297 0.000539 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746447705974E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000981546 0.001606477 0.000458400 2 6 -0.000600674 0.000136609 0.001583681 3 6 -0.000415662 -0.006880700 -0.001801146 4 6 -0.004466454 0.003980058 -0.000962302 5 6 0.002527232 0.000163196 -0.000589846 6 6 -0.000542169 -0.001563176 -0.000072899 7 1 0.000438500 0.000625023 -0.000961509 8 1 -0.000114527 -0.000199693 -0.000179188 9 1 0.000246495 0.000739322 -0.000233244 10 6 -0.002498625 -0.007502681 0.005370769 11 6 -0.002167451 -0.000857229 -0.008384186 12 1 0.000426762 -0.000476105 0.000054991 13 1 -0.000050092 0.000139255 0.000104913 14 1 -0.002391561 -0.002538520 -0.001721715 15 16 -0.009767459 -0.002294970 -0.008231170 16 8 0.012712958 0.021936239 0.015890541 17 8 0.005901162 -0.002466152 0.002912763 18 1 -0.004044448 0.000334270 -0.005190547 19 1 0.005787560 -0.004881225 0.001951696 ------------------------------------------------------------------- Cartesian Forces: Max 0.021936239 RMS 0.005140547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029270615 RMS 0.007875699 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 DE= 1.17D-03 DEPred=-3.15D-03 R=-3.70D-01 Trust test=-3.70D-01 RLast= 2.84D-01 DXMaxT set to 3.00D-01 ITU= -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59535. Iteration 1 RMS(Cart)= 0.03341609 RMS(Int)= 0.00149526 Iteration 2 RMS(Cart)= 0.00147338 RMS(Int)= 0.00004359 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00004357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00297 -0.00329 0.00000 -0.00329 2.63506 R2 2.65091 -0.00488 -0.00033 0.00000 -0.00032 2.65058 R3 2.05766 0.00005 0.00060 0.00000 0.00060 2.05826 R4 2.65989 -0.00038 -0.00114 0.00000 -0.00114 2.65875 R5 2.05838 -0.00075 0.00047 0.00000 0.00047 2.05884 R6 2.65037 0.02059 -0.00076 0.00000 -0.00076 2.64961 R7 2.80841 0.00200 -0.00049 0.00000 -0.00049 2.80792 R8 2.64178 0.00401 0.00239 0.00000 0.00239 2.64417 R9 2.83721 0.00750 0.02444 0.00000 0.02444 2.86165 R10 2.63842 -0.00202 -0.00277 0.00000 -0.00277 2.63566 R11 2.05956 -0.00042 -0.00043 0.00000 -0.00043 2.05913 R12 2.05620 0.00000 0.00025 0.00000 0.00025 2.05645 R13 2.10372 -0.00110 -0.00442 0.00000 -0.00442 2.09930 R14 2.08795 0.00304 -0.00064 0.00000 -0.00064 2.08731 R15 2.09481 -0.00241 -0.00077 0.00000 -0.00077 2.09404 R16 2.77430 -0.01863 -0.05302 0.00000 -0.05302 2.72127 R17 2.09861 -0.00316 0.00017 0.00000 0.00017 2.09877 R18 3.11064 0.00505 -0.03718 0.00000 -0.03718 3.07345 R19 2.76962 -0.00268 0.00204 0.00000 0.00204 2.77166 A1 2.10006 0.00065 -0.00292 0.00000 -0.00292 2.09714 A2 2.09432 -0.00056 0.00409 0.00000 0.00409 2.09841 A3 2.08880 -0.00009 -0.00116 0.00000 -0.00117 2.08764 A4 2.09570 0.00494 0.00483 0.00000 0.00484 2.10053 A5 2.09433 -0.00269 0.00184 0.00000 0.00184 2.09617 A6 2.09302 -0.00225 -0.00664 0.00000 -0.00664 2.08638 A7 2.07830 -0.00352 0.00036 0.00000 0.00036 2.07866 A8 2.10651 -0.01966 -0.00954 0.00000 -0.00954 2.09697 A9 2.09824 0.02312 0.00923 0.00000 0.00923 2.10747 A10 2.10919 -0.00815 -0.00669 0.00000 -0.00669 2.10250 A11 2.04582 0.02927 0.01606 0.00000 0.01606 2.06188 A12 2.12635 -0.02093 -0.00918 0.00000 -0.00918 2.11717 A13 2.08992 0.00536 0.00659 0.00000 0.00659 2.09650 A14 2.09330 -0.00221 -0.00733 0.00000 -0.00733 2.08598 A15 2.09993 -0.00315 0.00075 0.00000 0.00075 2.10068 A16 2.09269 0.00072 -0.00205 0.00000 -0.00205 2.09064 A17 2.09223 -0.00019 -0.00168 0.00000 -0.00168 2.09055 A18 2.09822 -0.00053 0.00375 0.00000 0.00375 2.10197 A19 1.91503 -0.00050 0.00450 0.00000 0.00450 1.91953 A20 1.97728 -0.00948 -0.00836 0.00000 -0.00836 1.96892 A21 1.84139 0.00070 -0.00709 0.00000 -0.00709 1.83431 A22 1.98290 -0.00145 0.01463 0.00000 0.01474 1.99763 A23 1.85570 0.02362 -0.00613 0.00000 -0.00618 1.84952 A24 1.93737 -0.00310 0.02136 0.00000 0.02149 1.95886 A25 1.82150 -0.01569 -0.00759 0.00000 -0.00760 1.81391 A26 1.90185 0.00160 -0.00178 0.00000 -0.00149 1.90035 A27 1.96228 -0.00547 -0.02444 0.00000 -0.02447 1.93781 A28 1.93086 0.00252 0.04241 0.00000 0.04241 1.97328 A29 2.04523 0.01355 0.04240 0.00000 0.04240 2.08763 D1 -0.00934 0.00115 -0.00044 0.00000 -0.00044 -0.00978 D2 -3.13317 0.00151 -0.00290 0.00000 -0.00290 -3.13607 D3 3.12879 0.00017 0.00004 0.00000 0.00003 3.12882 D4 0.00496 0.00053 -0.00243 0.00000 -0.00243 0.00253 D5 -0.01489 -0.00050 0.00273 0.00000 0.00273 -0.01217 D6 3.13749 -0.00106 -0.00017 0.00000 -0.00018 3.13731 D7 3.13015 0.00048 0.00225 0.00000 0.00225 3.13240 D8 -0.00065 -0.00009 -0.00065 0.00000 -0.00066 -0.00130 D9 0.03163 -0.00024 -0.00342 0.00000 -0.00342 0.02821 D10 -3.09248 0.00349 -0.00760 0.00000 -0.00761 -3.10009 D11 -3.12771 -0.00060 -0.00089 0.00000 -0.00088 -3.12860 D12 0.03136 0.00313 -0.00507 0.00000 -0.00508 0.02628 D13 -0.03031 -0.00133 0.00525 0.00000 0.00526 -0.02505 D14 3.04753 0.00130 0.00836 0.00000 0.00836 3.05589 D15 3.09389 -0.00547 0.00929 0.00000 0.00928 3.10317 D16 -0.11146 -0.00284 0.01240 0.00000 0.01238 -0.09907 D17 1.62410 -0.00194 0.03680 0.00000 0.03680 1.66091 D18 -0.42861 0.00349 0.04793 0.00000 0.04793 -0.38068 D19 -1.49981 0.00210 0.03263 0.00000 0.03263 -1.46718 D20 2.73066 0.00753 0.04376 0.00000 0.04376 2.77442 D21 0.00640 0.00219 -0.00299 0.00000 -0.00299 0.00341 D22 3.13852 0.00183 -0.00099 0.00000 -0.00099 3.13753 D23 -3.06846 -0.00244 -0.00710 0.00000 -0.00712 -3.07558 D24 0.06366 -0.00280 -0.00511 0.00000 -0.00512 0.05854 D25 -2.84390 -0.00641 0.00907 0.00000 0.00898 -2.83492 D26 -0.85049 -0.01168 0.00359 0.00000 0.00357 -0.84691 D27 1.28875 -0.00504 -0.01790 0.00000 -0.01778 1.27096 D28 0.23327 -0.00323 0.01231 0.00000 0.01222 0.24548 D29 2.22668 -0.00850 0.00683 0.00000 0.00681 2.23350 D30 -1.91727 -0.00185 -0.01465 0.00000 -0.01455 -1.93181 D31 0.01636 -0.00124 -0.00101 0.00000 -0.00102 0.01534 D32 -3.13606 -0.00067 0.00188 0.00000 0.00188 -3.13419 D33 -3.11572 -0.00089 -0.00299 0.00000 -0.00299 -3.11871 D34 0.01504 -0.00032 -0.00009 0.00000 -0.00010 0.01494 D35 1.29348 -0.00305 -0.05661 0.00000 -0.05664 1.23684 D36 -2.88856 -0.00132 -0.04647 0.00000 -0.04640 -2.93497 D37 -0.82995 -0.01166 -0.06455 0.00000 -0.06459 -0.89453 D38 1.31784 -0.01668 -0.01693 0.00000 -0.01693 1.30091 Item Value Threshold Converged? Maximum Force 0.029271 0.000450 NO RMS Force 0.007876 0.000300 NO Maximum Displacement 0.183933 0.001800 NO RMS Displacement 0.033673 0.001200 NO Predicted change in Energy=-9.950481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957383 -0.932059 -0.178019 2 6 0 1.681383 -1.482011 -0.060715 3 6 0 0.565645 -0.651056 0.149410 4 6 0 0.750534 0.737713 0.204787 5 6 0 2.031115 1.288310 0.083083 6 6 0 3.136059 0.456889 -0.098876 7 1 0 -1.009756 -1.360776 1.408167 8 1 0 3.821228 -1.578101 -0.328771 9 1 0 1.544263 -2.561365 -0.117171 10 6 0 -0.784662 -1.245358 0.326449 11 6 0 -0.476725 1.617564 0.318209 12 1 0 2.156614 2.369911 0.124528 13 1 0 4.135092 0.879215 -0.187237 14 1 0 -0.305634 2.679907 0.053469 15 16 0 -2.129432 -0.286001 -0.505481 16 8 0 -1.392600 1.152022 -0.690822 17 8 0 -3.201116 -0.257638 0.495467 18 1 0 -0.937247 1.568377 1.327657 19 1 0 -0.862761 -2.263799 -0.093934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394412 0.000000 3 C 2.430346 1.406951 0.000000 4 C 2.793719 2.421600 1.402116 0.000000 5 C 2.419956 2.796009 2.431695 1.399235 0.000000 6 C 1.402628 2.424225 2.810020 2.421116 1.394729 7 H 4.293947 3.068313 2.137770 2.991722 4.245045 8 H 1.089185 2.158709 3.418610 3.882891 3.404473 9 H 2.157602 1.089493 2.162877 3.408456 3.885501 10 C 3.788872 2.507445 1.485889 2.510816 3.795695 11 C 4.305801 3.795837 2.502332 1.514321 2.540267 12 H 3.411125 3.885545 3.414387 2.155823 1.089646 13 H 2.160508 3.407650 3.898206 3.410123 2.160358 14 H 4.873107 4.613332 3.444364 2.215966 2.719893 15 S 5.138123 4.018776 2.797425 3.137940 4.487205 16 O 4.850641 4.096894 2.791381 2.359405 3.512738 17 O 6.231817 5.064309 3.803028 4.085432 5.471404 18 H 4.866968 4.253194 2.927940 2.190763 3.230878 19 H 4.046493 2.661760 2.168064 3.420676 4.585121 6 7 8 9 10 6 C 0.000000 7 H 4.771044 0.000000 8 H 2.159512 5.138346 0.000000 9 H 3.412331 3.207972 2.489208 0.000000 10 C 4.295416 1.110902 4.664146 2.711561 0.000000 11 C 3.817503 3.215997 5.394744 4.662338 2.879447 12 H 2.160758 5.058819 4.308505 4.975025 4.664980 13 H 1.088225 5.833724 2.481319 4.307539 5.383462 14 H 4.100033 4.319504 5.942031 5.560770 3.963797 15 S 5.333160 2.463912 6.091888 4.338674 1.849561 16 O 4.619779 3.296434 5.896496 4.769013 2.674296 17 O 6.404965 2.617631 7.192796 5.310471 2.615991 18 H 4.456705 2.931156 5.940299 5.029929 2.990452 19 H 4.836602 1.758797 4.739735 2.425458 1.104556 11 12 13 14 15 11 C 0.000000 12 H 2.745544 0.000000 13 H 4.697817 2.496747 0.000000 14 H 1.108121 2.482702 4.797966 0.000000 15 S 2.652068 5.081433 6.379910 3.526368 0.000000 16 O 1.440035 3.839917 5.557283 2.017398 1.626402 17 O 3.312116 5.978869 7.455097 4.148295 1.466700 18 H 1.110623 3.414959 5.338395 1.804989 2.867127 19 H 3.922227 5.534945 5.904725 4.977183 2.384430 16 17 18 19 16 O 0.000000 17 O 2.581696 0.000000 18 H 2.110676 3.025223 0.000000 19 H 3.507826 3.136875 4.088037 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 2.997160 -0.926099 -0.167227 2 6 0 1.724895 -1.484073 -0.047266 3 6 0 0.605703 -0.661009 0.175182 4 6 0 0.783155 0.728314 0.240155 5 6 0 2.059974 1.286993 0.115774 6 6 0 3.168527 0.463187 -0.078455 7 1 0 -0.958883 -1.389094 1.436937 8 1 0 3.863759 -1.566122 -0.327542 9 1 0 1.593482 -2.563719 -0.111215 10 6 0 -0.740297 -1.264201 0.354937 11 6 0 -0.448350 1.600383 0.366877 12 1 0 2.179672 2.368935 0.164793 13 1 0 4.164700 0.891769 -0.168959 14 1 0 -0.284612 2.665649 0.109332 15 16 0 -2.094871 -0.306109 -0.462414 16 8 0 -1.367071 1.137391 -0.640739 17 8 0 -3.161261 -0.291360 0.544465 18 1 0 -0.903117 1.540947 1.378381 19 1 0 -0.815000 -2.279841 -0.072776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4641946 0.6878841 0.5706045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6375555166 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004669 -0.000099 0.000330 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006916 0.000197 -0.000213 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769655796083E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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 -0.000061710 0.001434695 0.000284403 2 6 -0.000043160 -0.001312176 0.001040520 3 6 -0.001685387 -0.005690803 -0.001097185 4 6 -0.007006637 0.008895344 0.001782594 5 6 0.000797469 0.001717055 -0.000203192 6 6 -0.000051451 -0.001557037 -0.000046195 7 1 -0.000979848 0.001046587 -0.000685920 8 1 -0.000392744 -0.000291750 -0.000130897 9 1 0.000682175 0.000483160 -0.000198613 10 6 -0.000408126 -0.001466756 -0.001169669 11 6 0.008001890 -0.003436583 0.000258651 12 1 0.000830702 -0.000177506 0.000027413 13 1 -0.000243162 0.000387072 0.000078204 14 1 0.000511919 -0.002072275 -0.000688425 15 16 -0.007648335 -0.018065854 0.000807417 16 8 0.003694195 0.020510394 0.001974157 17 8 0.002189168 0.001234418 -0.000000395 18 1 -0.000244569 0.000085974 -0.003058091 19 1 0.002057612 -0.001723960 0.001025224 ------------------------------------------------------------------- Cartesian Forces: Max 0.020510394 RMS 0.004424117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017447137 RMS 0.002921376 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 12 ITU= 0 -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.01238 0.01320 0.01566 0.01808 Eigenvalues --- 0.02072 0.02089 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04878 0.05856 0.06836 0.08812 Eigenvalues --- 0.09523 0.11255 0.13500 0.15656 0.15997 Eigenvalues --- 0.16000 0.16000 0.16072 0.16748 0.21476 Eigenvalues --- 0.22000 0.22622 0.23898 0.24247 0.25172 Eigenvalues --- 0.29893 0.32188 0.32609 0.32834 0.33111 Eigenvalues --- 0.34871 0.34897 0.34994 0.35002 0.37664 Eigenvalues --- 0.38395 0.41609 0.43981 0.45005 0.45704 Eigenvalues --- 0.46095 0.49770 0.69729 0.96045 1.08397 Eigenvalues --- 10.38340 RFO step: Lambda=-7.30808921D-03 EMin= 5.64291323D-03 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.10850656 RMS(Int)= 0.01607971 Iteration 2 RMS(Cart)= 0.03480741 RMS(Int)= 0.00107106 Iteration 3 RMS(Cart)= 0.00133529 RMS(Int)= 0.00063823 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00063823 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63506 -0.00056 0.00000 0.00063 0.00061 2.63566 R2 2.65058 -0.00133 0.00000 -0.00648 -0.00648 2.64410 R3 2.05826 -0.00012 0.00000 -0.00163 -0.00163 2.05663 R4 2.65875 0.00056 0.00000 0.00846 0.00844 2.66719 R5 2.05884 -0.00055 0.00000 -0.00286 -0.00286 2.05598 R6 2.64961 0.00891 0.00000 0.03653 0.03653 2.68615 R7 2.80792 0.00015 0.00000 -0.00214 -0.00214 2.80578 R8 2.64417 0.00196 0.00000 0.00721 0.00724 2.65141 R9 2.86165 -0.00634 -0.00001 -0.06383 -0.06384 2.79781 R10 2.63566 -0.00028 0.00000 0.00289 0.00292 2.63857 R11 2.05913 -0.00008 0.00000 0.00071 0.00071 2.05985 R12 2.05645 -0.00008 0.00000 -0.00079 -0.00079 2.05566 R13 2.09930 -0.00058 0.00000 0.00787 0.00787 2.10717 R14 2.08731 0.00105 0.00000 0.00464 0.00464 2.09195 R15 2.09404 -0.00174 0.00000 -0.01060 -0.01060 2.08344 R16 2.72127 -0.00202 0.00003 0.08070 0.08072 2.80200 R17 2.09877 -0.00268 0.00000 -0.01621 -0.01621 2.08256 R18 3.07345 0.01745 0.00002 0.09691 0.09693 3.17039 R19 2.77166 -0.00158 0.00000 0.00013 0.00013 2.77179 A1 2.09714 0.00103 0.00000 0.00512 0.00507 2.10221 A2 2.09841 -0.00099 0.00000 -0.01154 -0.01154 2.08687 A3 2.08764 -0.00003 0.00000 0.00644 0.00644 2.09408 A4 2.10053 0.00085 0.00000 -0.00164 -0.00178 2.09875 A5 2.09617 -0.00108 0.00000 -0.01338 -0.01343 2.08274 A6 2.08638 0.00024 0.00000 0.01533 0.01528 2.10166 A7 2.07866 -0.00141 0.00000 -0.00151 -0.00155 2.07711 A8 2.09697 -0.00398 0.00001 -0.01370 -0.01369 2.08329 A9 2.10747 0.00539 0.00000 0.01527 0.01528 2.12275 A10 2.10250 -0.00188 0.00000 -0.00800 -0.00819 2.09430 A11 2.06188 0.00618 -0.00001 0.05136 0.05114 2.11302 A12 2.11717 -0.00424 0.00000 -0.04126 -0.04152 2.07565 A13 2.09650 0.00057 0.00000 0.00030 0.00027 2.09678 A14 2.08598 0.00057 0.00000 0.01495 0.01484 2.10082 A15 2.10068 -0.00114 0.00000 -0.01510 -0.01520 2.08548 A16 2.09064 0.00087 0.00000 0.00649 0.00649 2.09713 A17 2.09055 0.00004 0.00000 0.00582 0.00580 2.09635 A18 2.10197 -0.00090 0.00000 -0.01225 -0.01227 2.08970 A19 1.91953 0.00140 0.00000 0.01588 0.01579 1.93532 A20 1.96892 -0.00324 0.00000 0.00342 0.00335 1.97227 A21 1.83431 0.00017 0.00000 0.00938 0.00923 1.84354 A22 1.99763 -0.00128 -0.00001 -0.07410 -0.07507 1.92256 A23 1.84952 0.00733 0.00000 0.11753 0.11789 1.96741 A24 1.95886 -0.00147 -0.00001 -0.02166 -0.02368 1.93518 A25 1.81391 -0.00195 0.00000 -0.00036 0.00188 1.81579 A26 1.90035 0.00106 0.00000 0.00088 -0.00139 1.89896 A27 1.93781 -0.00379 0.00001 -0.01769 -0.01828 1.91953 A28 1.97328 -0.00442 -0.00002 -0.10616 -0.10619 1.86709 A29 2.08763 -0.00333 -0.00002 -0.06532 -0.06535 2.02228 D1 -0.00978 0.00019 0.00000 0.00628 0.00618 -0.00360 D2 -3.13607 -0.00034 0.00000 -0.01763 -0.01737 3.12974 D3 3.12882 0.00034 0.00000 0.01636 0.01625 -3.13812 D4 0.00253 -0.00019 0.00000 -0.00754 -0.00731 -0.00477 D5 -0.01217 0.00025 0.00000 0.00956 0.00963 -0.00253 D6 3.13731 -0.00009 0.00000 0.00030 0.00051 3.13782 D7 3.13240 0.00010 0.00000 -0.00043 -0.00044 3.13196 D8 -0.00130 -0.00023 0.00000 -0.00969 -0.00957 -0.01087 D9 0.02821 -0.00075 0.00000 -0.02765 -0.02753 0.00068 D10 -3.10009 -0.00056 0.00000 -0.03273 -0.03244 -3.13253 D11 -3.12860 -0.00023 0.00000 -0.00413 -0.00397 -3.13257 D12 0.02628 -0.00004 0.00000 -0.00921 -0.00888 0.01740 D13 -0.02505 0.00082 0.00000 0.03339 0.03337 0.00831 D14 3.05589 0.00171 0.00000 0.07099 0.07191 3.12780 D15 3.10317 0.00056 0.00000 0.03828 0.03816 3.14133 D16 -0.09907 0.00144 -0.00001 0.07588 0.07671 -0.02236 D17 1.66091 0.00113 -0.00002 0.06189 0.06187 1.72278 D18 -0.38068 0.00201 -0.00003 0.03760 0.03745 -0.34322 D19 -1.46718 0.00138 -0.00002 0.05686 0.05696 -1.41022 D20 2.77442 0.00226 -0.00002 0.03257 0.03255 2.80697 D21 0.00341 -0.00032 0.00000 -0.01774 -0.01789 -0.01448 D22 3.13753 0.00019 0.00000 0.00542 0.00531 -3.14035 D23 -3.07558 -0.00161 0.00000 -0.05985 -0.05886 -3.13444 D24 0.05854 -0.00109 0.00000 -0.03669 -0.03566 0.02287 D25 -2.83492 -0.00101 0.00000 -0.00271 -0.00072 -2.83564 D26 -0.84691 0.00054 0.00000 0.03210 0.03080 -0.81611 D27 1.27096 -0.00019 0.00001 0.07446 0.07357 1.34453 D28 0.24548 -0.00003 -0.00001 0.03647 0.03860 0.28408 D29 2.23350 0.00152 0.00000 0.07128 0.07012 2.30361 D30 -1.93181 0.00080 0.00001 0.11364 0.11288 -1.81893 D31 0.01534 -0.00021 0.00000 -0.00396 -0.00375 0.01160 D32 -3.13419 0.00013 0.00000 0.00544 0.00543 -3.12876 D33 -3.11871 -0.00074 0.00000 -0.02745 -0.02687 3.13761 D34 0.01494 -0.00040 0.00000 -0.01804 -0.01770 -0.00275 D35 1.23684 -0.00215 0.00003 -0.23406 -0.23452 1.00232 D36 -2.93497 -0.00118 0.00002 -0.26435 -0.26329 3.08493 D37 -0.89453 -0.00282 0.00003 -0.27189 -0.27241 -1.16695 D38 1.30091 -0.00290 0.00001 0.03844 0.03845 1.33936 Item Value Threshold Converged? Maximum Force 0.017447 0.000450 NO RMS Force 0.002921 0.000300 NO Maximum Displacement 0.364697 0.001800 NO RMS Displacement 0.102085 0.001200 NO Predicted change in Energy=-4.823201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951640 -0.925777 -0.125453 2 6 0 1.682880 -1.497679 -0.033510 3 6 0 0.542554 -0.678643 0.111167 4 6 0 0.708898 0.732180 0.160429 5 6 0 1.991460 1.291320 0.055618 6 6 0 3.107990 0.463906 -0.079752 7 1 0 -1.121297 -1.374920 1.283823 8 1 0 3.823035 -1.567635 -0.240062 9 1 0 1.581232 -2.579800 -0.082241 10 6 0 -0.797522 -1.308804 0.218849 11 6 0 -0.457089 1.634775 0.293774 12 1 0 2.126154 2.372316 0.093800 13 1 0 4.100428 0.903991 -0.148419 14 1 0 -0.178004 2.661237 0.003921 15 16 0 -2.160825 -0.274587 -0.503445 16 8 0 -1.560120 1.286442 -0.633879 17 8 0 -3.015088 -0.306536 0.688456 18 1 0 -0.827577 1.647058 1.331602 19 1 0 -0.819369 -2.347098 -0.164477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394732 0.000000 3 C 2.433262 1.411416 0.000000 4 C 2.803648 2.441008 1.421449 0.000000 5 C 2.422860 2.807433 2.446052 1.403064 0.000000 6 C 1.399197 2.425055 2.814841 2.425964 1.396274 7 H 4.333198 3.100620 2.151354 3.008571 4.278619 8 H 1.088323 2.151237 3.416903 3.891965 3.408184 9 H 2.148413 1.087977 2.175007 3.433520 3.895236 10 C 3.784372 2.500351 1.484756 2.537386 3.816505 11 C 4.283878 3.807735 2.526763 1.480536 2.483963 12 H 3.406892 3.897378 3.437505 2.168663 1.090024 13 H 2.160623 3.409657 3.902638 3.409894 2.153927 14 H 4.762151 4.556410 3.418407 2.128932 2.566304 15 S 5.167613 4.060894 2.801654 3.112815 4.472816 16 O 5.050583 4.316112 2.972859 2.467098 3.617893 17 O 6.053739 4.900098 3.623333 3.902027 5.293312 18 H 4.798434 4.249152 2.962364 2.137617 3.114747 19 H 4.030160 2.645736 2.171303 3.452986 4.602965 6 7 8 9 10 6 C 0.000000 7 H 4.809105 0.000000 8 H 2.159664 5.177430 0.000000 9 H 3.405164 3.259069 2.464765 0.000000 10 C 4.299382 1.115066 4.650499 2.713772 0.000000 11 C 3.770974 3.237226 5.372139 4.696677 2.964146 12 H 2.153173 5.099399 4.302800 4.985116 4.702569 13 H 1.087806 5.874620 2.488831 4.299713 5.387138 14 H 3.953862 4.338032 5.826766 5.529087 4.023832 15 S 5.337162 2.342153 6.127636 4.415247 1.857393 16 O 4.772303 3.309531 6.105670 5.012008 2.836195 17 O 6.218988 2.254408 7.015159 5.185351 2.478441 18 H 4.345165 3.036594 5.867927 5.066324 3.158518 19 H 4.830432 1.770272 4.707992 2.413254 1.107010 11 12 13 14 15 11 C 0.000000 12 H 2.693900 0.000000 13 H 4.636868 2.472328 0.000000 14 H 1.102510 2.323940 4.627753 0.000000 15 S 2.680286 5.073557 6.381095 3.578835 0.000000 16 O 1.482752 3.911170 5.694185 2.051120 1.677697 17 O 3.235401 5.827712 7.266107 4.162368 1.466770 18 H 1.102043 3.283698 5.198831 1.792552 2.972820 19 H 4.024494 5.569172 5.896969 5.052042 2.491928 16 17 18 19 16 O 0.000000 17 O 2.530431 0.000000 18 H 2.128328 3.002560 0.000000 19 H 3.737869 3.116500 4.265161 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010769 -0.898464 -0.126030 2 6 0 1.750138 -1.489456 -0.043470 3 6 0 0.598915 -0.689164 0.118745 4 6 0 0.745951 0.722588 0.195262 5 6 0 2.020536 1.301262 0.099569 6 6 0 3.148096 0.492085 -0.053470 7 1 0 -1.053253 -1.430974 1.279943 8 1 0 3.890703 -1.525916 -0.254351 9 1 0 1.663278 -2.571719 -0.113141 10 6 0 -0.732199 -1.339685 0.216006 11 6 0 -0.432097 1.606283 0.347813 12 1 0 2.140436 2.383061 0.158625 13 1 0 4.134280 0.947041 -0.114941 14 1 0 -0.167619 2.641938 0.077630 15 16 0 -2.110782 -0.310462 -0.484077 16 8 0 -1.531790 1.260930 -0.584903 17 8 0 -2.962531 -0.377365 0.708174 18 1 0 -0.800982 1.593257 1.386202 19 1 0 -0.740426 -2.370521 -0.187454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3458443 0.6990912 0.5723347 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1428838802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.009516 -0.004856 -0.005532 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713154201253E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9979 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 -0.000045014 0.000602041 -0.000366157 2 6 -0.004294864 0.004929364 -0.000730350 3 6 0.004029588 0.003641848 -0.001367926 4 6 0.004998678 -0.021153881 -0.006385675 5 6 0.001405760 -0.003963436 0.001248869 6 6 -0.000091182 0.000322620 0.000609652 7 1 0.005453186 -0.004839444 0.004129544 8 1 0.000884361 -0.000087406 0.000213735 9 1 -0.001138661 0.000134217 0.000620102 10 6 0.005753145 0.009947390 -0.003114913 11 6 -0.020179577 0.003095536 -0.010923945 12 1 -0.000588225 -0.000221780 -0.000566063 13 1 0.000588535 -0.000143941 -0.000272038 14 1 -0.006519963 0.004449338 -0.003032333 15 16 0.001268116 -0.003302840 0.001131886 16 8 0.030184936 -0.000731085 0.018929369 17 8 -0.013127600 0.002732821 0.000736996 18 1 -0.006658420 -0.000350551 0.000448240 19 1 -0.001922801 0.004939188 -0.001308994 ------------------------------------------------------------------- Cartesian Forces: Max 0.030184936 RMS 0.007218406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028220196 RMS 0.007324230 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 13 12 DE= 5.65D-03 DEPred=-4.82D-03 R=-1.17D+00 Trust test=-1.17D+00 RLast= 5.67D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71819. Iteration 1 RMS(Cart)= 0.06818576 RMS(Int)= 0.00447435 Iteration 2 RMS(Cart)= 0.00936872 RMS(Int)= 0.00013894 Iteration 3 RMS(Cart)= 0.00010573 RMS(Int)= 0.00012876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00012 -0.00044 0.00000 -0.00043 2.63523 R2 2.64410 -0.00180 0.00466 0.00000 0.00466 2.64875 R3 2.05663 0.00074 0.00117 0.00000 0.00117 2.05780 R4 2.66719 -0.00624 -0.00606 0.00000 -0.00605 2.66114 R5 2.05598 -0.00005 0.00206 0.00000 0.00206 2.05804 R6 2.68615 -0.01828 -0.02624 0.00000 -0.02624 2.65991 R7 2.80578 -0.01266 0.00154 0.00000 0.00154 2.80732 R8 2.65141 0.00063 -0.00520 0.00000 -0.00520 2.64620 R9 2.79781 0.01609 0.04585 0.00000 0.04585 2.84366 R10 2.63857 -0.00045 -0.00210 0.00000 -0.00210 2.63647 R11 2.05985 -0.00031 -0.00051 0.00000 -0.00051 2.05933 R12 2.05566 0.00050 0.00057 0.00000 0.00057 2.05622 R13 2.10717 0.00265 -0.00565 0.00000 -0.00565 2.10152 R14 2.09195 -0.00414 -0.00333 0.00000 -0.00333 2.08862 R15 2.08344 0.00329 0.00761 0.00000 0.00761 2.09106 R16 2.80200 -0.02634 -0.05798 0.00000 -0.05798 2.74402 R17 2.08256 0.00266 0.01165 0.00000 0.01165 2.09420 R18 3.17039 0.00492 -0.06962 0.00000 -0.06962 3.10077 R19 2.77179 0.00819 -0.00010 0.00000 -0.00010 2.77170 A1 2.10221 -0.00270 -0.00364 0.00000 -0.00363 2.09858 A2 2.08687 0.00181 0.00829 0.00000 0.00829 2.09516 A3 2.09408 0.00089 -0.00463 0.00000 -0.00463 2.08945 A4 2.09875 0.00013 0.00128 0.00000 0.00131 2.10006 A5 2.08274 0.00118 0.00964 0.00000 0.00965 2.09240 A6 2.10166 -0.00130 -0.01097 0.00000 -0.01096 2.09070 A7 2.07711 0.00533 0.00111 0.00000 0.00112 2.07823 A8 2.08329 0.00430 0.00983 0.00000 0.00983 2.09312 A9 2.12275 -0.00963 -0.01097 0.00000 -0.01098 2.11178 A10 2.09430 -0.00205 0.00588 0.00000 0.00593 2.10023 A11 2.11302 -0.00008 -0.03673 0.00000 -0.03669 2.07633 A12 2.07565 0.00208 0.02982 0.00000 0.02988 2.10553 A13 2.09678 0.00155 -0.00020 0.00000 -0.00019 2.09659 A14 2.10082 -0.00130 -0.01066 0.00000 -0.01064 2.09018 A15 2.08548 -0.00024 0.01091 0.00000 0.01094 2.09642 A16 2.09713 -0.00226 -0.00466 0.00000 -0.00466 2.09247 A17 2.09635 0.00074 -0.00417 0.00000 -0.00416 2.09219 A18 2.08970 0.00153 0.00881 0.00000 0.00882 2.09851 A19 1.93532 -0.00792 -0.01134 0.00000 -0.01132 1.92399 A20 1.97227 0.00264 -0.00241 0.00000 -0.00239 1.96988 A21 1.84354 0.00000 -0.00663 0.00000 -0.00660 1.83694 A22 1.92256 0.00044 0.05392 0.00000 0.05415 1.97671 A23 1.96741 -0.00797 -0.08467 0.00000 -0.08476 1.88264 A24 1.93518 0.01395 0.01700 0.00000 0.01743 1.95261 A25 1.81579 -0.00275 -0.00135 0.00000 -0.00181 1.81398 A26 1.89896 -0.00151 0.00100 0.00000 0.00145 1.90041 A27 1.91953 -0.00319 0.01313 0.00000 0.01324 1.93277 A28 1.86709 -0.00051 0.07626 0.00000 0.07626 1.94335 A29 2.02228 0.02814 0.04693 0.00000 0.04693 2.06922 D1 -0.00360 -0.00050 -0.00444 0.00000 -0.00442 -0.00802 D2 3.12974 0.00072 0.01248 0.00000 0.01243 -3.14102 D3 -3.13812 -0.00073 -0.01167 0.00000 -0.01164 3.13342 D4 -0.00477 0.00048 0.00525 0.00000 0.00520 0.00043 D5 -0.00253 -0.00055 -0.00692 0.00000 -0.00693 -0.00946 D6 3.13782 0.00036 -0.00037 0.00000 -0.00041 3.13742 D7 3.13196 -0.00032 0.00032 0.00000 0.00032 3.13228 D8 -0.01087 0.00060 0.00687 0.00000 0.00685 -0.00403 D9 0.00068 0.00141 0.01977 0.00000 0.01975 0.02043 D10 -3.13253 0.00136 0.02330 0.00000 0.02324 -3.10929 D11 -3.13257 0.00017 0.00285 0.00000 0.00282 -3.12975 D12 0.01740 0.00012 0.00638 0.00000 0.00631 0.02371 D13 0.00831 -0.00131 -0.02396 0.00000 -0.02396 -0.01564 D14 3.12780 -0.00446 -0.05165 0.00000 -0.05184 3.07597 D15 3.14133 -0.00119 -0.02741 0.00000 -0.02738 3.11395 D16 -0.02236 -0.00434 -0.05509 0.00000 -0.05526 -0.07763 D17 1.72278 -0.00683 -0.04443 0.00000 -0.04443 1.67834 D18 -0.34322 -0.00314 -0.02690 0.00000 -0.02687 -0.37010 D19 -1.41022 -0.00696 -0.04091 0.00000 -0.04094 -1.45115 D20 2.80697 -0.00326 -0.02338 0.00000 -0.02338 2.78359 D21 -0.01448 0.00028 0.01285 0.00000 0.01288 -0.00160 D22 -3.14035 -0.00082 -0.00381 0.00000 -0.00379 3.13905 D23 -3.13444 0.00338 0.04227 0.00000 0.04208 -3.09236 D24 0.02287 0.00228 0.02561 0.00000 0.02541 0.04828 D25 -2.83564 0.00798 0.00052 0.00000 0.00013 -2.83551 D26 -0.81611 -0.00001 -0.02212 0.00000 -0.02186 -0.83796 D27 1.34453 0.00050 -0.05283 0.00000 -0.05266 1.29186 D28 0.28408 0.00481 -0.02772 0.00000 -0.02814 0.25594 D29 2.30361 -0.00317 -0.05036 0.00000 -0.05013 2.25349 D30 -1.81893 -0.00266 -0.08107 0.00000 -0.08093 -1.89987 D31 0.01160 0.00066 0.00269 0.00000 0.00265 0.01424 D32 -3.12876 -0.00025 -0.00390 0.00000 -0.00390 -3.13265 D33 3.13761 0.00174 0.01930 0.00000 0.01918 -3.12640 D34 -0.00275 0.00083 0.01271 0.00000 0.01264 0.00989 D35 1.00232 0.01851 0.16843 0.00000 0.16852 1.17084 D36 3.08493 0.01318 0.18909 0.00000 0.18889 -3.00936 D37 -1.16695 0.00851 0.19564 0.00000 0.19575 -0.97119 D38 1.33936 0.02822 -0.02761 0.00000 -0.02761 1.31174 Item Value Threshold Converged? Maximum Force 0.028220 0.000450 NO RMS Force 0.007324 0.000300 NO Maximum Displacement 0.255517 0.001800 NO RMS Displacement 0.072223 0.001200 NO Predicted change in Energy=-1.024940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956634 -0.930327 -0.161711 2 6 0 1.682424 -1.486424 -0.053137 3 6 0 0.559234 -0.658609 0.137204 4 6 0 0.738951 0.736395 0.191056 5 6 0 2.020270 1.289364 0.075652 6 6 0 3.128810 0.458962 -0.091824 7 1 0 -1.043030 -1.363891 1.370839 8 1 0 3.822878 -1.575274 -0.301205 9 1 0 1.555345 -2.566672 -0.107700 10 6 0 -0.788935 -1.262857 0.292906 11 6 0 -0.471187 1.623051 0.308658 12 1 0 2.148342 2.370803 0.116243 13 1 0 4.126181 0.886258 -0.173348 14 1 0 -0.268831 2.676688 0.037864 15 16 0 -2.137995 -0.286506 -0.500207 16 8 0 -1.440400 1.187627 -0.681063 17 8 0 -3.150302 -0.271519 0.561055 18 1 0 -0.908556 1.591909 1.326428 19 1 0 -0.850449 -2.287235 -0.117508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394505 0.000000 3 C 2.431194 1.408212 0.000000 4 C 2.796520 2.427076 1.407564 0.000000 5 C 2.420774 2.799237 2.435778 1.400311 0.000000 6 C 1.401661 2.424470 2.811430 2.422481 1.395162 7 H 4.305113 3.077470 2.141618 2.996423 4.254536 8 H 1.088942 2.156612 3.418165 3.885453 3.405521 9 H 2.155030 1.089065 2.166315 3.415554 3.888289 10 C 3.787682 2.505462 1.485570 2.518297 3.801666 11 C 4.300109 3.799706 2.509409 1.504800 2.524479 12 H 3.409993 3.888955 3.420971 2.159461 1.089752 13 H 2.160546 3.408228 3.899509 3.410070 2.158554 14 H 4.842934 4.598606 3.437989 2.191764 2.676953 15 S 5.146292 4.029302 2.796390 3.130653 4.483988 16 O 4.908091 4.158950 2.841951 2.390350 3.543897 17 O 6.184746 5.020803 3.753684 4.034734 5.422802 18 H 4.849322 4.253529 2.938281 2.176064 3.199062 19 H 4.041909 2.657233 2.168987 3.429831 4.590250 6 7 8 9 10 6 C 0.000000 7 H 4.781885 0.000000 8 H 2.159558 5.149512 0.000000 9 H 3.410353 3.222470 2.482342 0.000000 10 C 4.296673 1.112075 4.660407 2.712207 0.000000 11 C 3.804664 3.221343 5.388897 4.672683 2.903391 12 H 2.158644 5.070188 4.306955 4.977998 4.675714 13 H 1.088107 5.845377 2.483442 4.305373 5.384650 14 H 4.059445 4.324637 5.910688 5.553525 3.981906 15 S 5.334954 2.420850 6.101847 4.358209 1.844520 16 O 4.664315 3.298249 5.956510 4.837148 2.716228 17 O 6.355084 2.507912 7.146224 5.278075 2.575017 18 H 4.426662 2.959191 5.921715 5.041958 3.038449 19 H 4.834951 1.762052 4.730816 2.421988 1.105248 11 12 13 14 15 11 C 0.000000 12 H 2.730951 0.000000 13 H 4.680917 2.489896 0.000000 14 H 1.106540 2.437711 4.750408 0.000000 15 S 2.660623 5.080747 6.381388 3.544547 0.000000 16 O 1.452073 3.861953 5.597805 2.026508 1.640858 17 O 3.291011 5.937622 7.404525 4.155542 1.466720 18 H 1.108205 3.378735 5.300552 1.801775 2.894228 19 H 3.951682 5.544791 5.902628 5.000296 2.409803 16 17 18 19 16 O 0.000000 17 O 2.568215 0.000000 18 H 2.115733 3.013899 0.000000 19 H 3.569356 3.132552 4.139576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001315 -0.919853 -0.153182 2 6 0 1.731444 -1.486227 -0.046922 3 6 0 0.603101 -0.668715 0.156990 4 6 0 0.773151 0.726795 0.226764 5 6 0 2.050129 1.290173 0.113614 6 6 0 3.163920 0.469700 -0.067416 7 1 0 -0.989884 -1.399894 1.387561 8 1 0 3.871604 -1.556940 -0.303220 9 1 0 1.611806 -2.566630 -0.113854 10 6 0 -0.740224 -1.284319 0.310053 11 6 0 -0.442803 1.603385 0.358932 12 1 0 2.170704 2.371938 0.166586 13 1 0 4.157963 0.905000 -0.147225 14 1 0 -0.248824 2.661561 0.099964 15 16 0 -2.098868 -0.308258 -0.466894 16 8 0 -1.412323 1.172825 -0.632614 17 8 0 -3.107592 -0.313009 0.597868 18 1 0 -0.876432 1.557105 1.377727 19 1 0 -0.795920 -2.304182 -0.112261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4306718 0.6909625 0.5710621 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4947401736 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002542 -0.001233 -0.001312 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.006992 0.003643 0.004219 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779844874024E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.000078346 0.001212787 0.000091726 2 6 -0.001284183 0.000468388 0.000599721 3 6 0.000165383 -0.002757590 -0.001303112 4 6 -0.004065987 0.000732420 -0.000618015 5 6 0.000842332 0.000120471 0.000222105 6 6 -0.000056964 -0.001037409 0.000158452 7 1 0.001006805 -0.000763468 0.000749933 8 1 -0.000029984 -0.000242678 -0.000039879 9 1 0.000176960 0.000393603 0.000046350 10 6 0.001998652 0.001421742 -0.000571730 11 6 0.000327558 -0.002612686 -0.003651877 12 1 0.000415203 -0.000197907 -0.000133987 13 1 -0.000008310 0.000237433 -0.000029964 14 1 -0.001484286 -0.000550883 -0.001399119 15 16 -0.006257154 -0.012800465 -0.000550684 16 8 0.010984557 0.014980511 0.008313957 17 8 -0.001655794 0.001498379 -0.000039824 18 1 -0.002038923 -0.000140928 -0.002234734 19 1 0.001042482 0.000038280 0.000390681 ------------------------------------------------------------------- Cartesian Forces: Max 0.014980511 RMS 0.003502003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013452724 RMS 0.002731713 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 11 10 13 12 14 ITU= 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.01324 0.01483 0.01696 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02820 0.04898 0.05643 0.06835 0.09249 Eigenvalues --- 0.11184 0.12458 0.14277 0.15995 0.16000 Eigenvalues --- 0.16000 0.16068 0.16782 0.18669 0.21852 Eigenvalues --- 0.21999 0.22898 0.23777 0.24758 0.26591 Eigenvalues --- 0.30737 0.32214 0.32672 0.32898 0.33136 Eigenvalues --- 0.34873 0.34901 0.34995 0.35004 0.37589 Eigenvalues --- 0.39180 0.41643 0.43947 0.45013 0.45788 Eigenvalues --- 0.45873 0.46417 0.70282 0.98005 1.09401 Eigenvalues --- 10.60307 RFO step: Lambda=-1.98784689D-03 EMin= 7.52190625D-03 Quartic linear search produced a step of -0.00637. Iteration 1 RMS(Cart)= 0.01868156 RMS(Int)= 0.00036392 Iteration 2 RMS(Cart)= 0.00049816 RMS(Int)= 0.00004988 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00004988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63523 -0.00064 0.00000 0.00086 0.00085 2.63608 R2 2.64875 -0.00175 0.00001 -0.00329 -0.00329 2.64547 R3 2.05780 0.00012 0.00000 -0.00007 -0.00006 2.05774 R4 2.66114 -0.00133 -0.00002 -0.00286 -0.00286 2.65827 R5 2.05804 -0.00041 0.00001 -0.00168 -0.00168 2.05636 R6 2.65991 0.00160 -0.00007 0.00347 0.00342 2.66333 R7 2.80732 -0.00390 0.00000 -0.00811 -0.00811 2.79921 R8 2.64620 0.00164 -0.00001 0.00219 0.00218 2.64839 R9 2.84366 0.00035 0.00011 -0.01651 -0.01639 2.82727 R10 2.63647 -0.00042 -0.00001 0.00131 0.00129 2.63777 R11 2.05933 -0.00015 0.00000 -0.00023 -0.00023 2.05910 R12 2.05622 0.00009 0.00000 0.00008 0.00008 2.05630 R13 2.10152 0.00057 -0.00001 0.00255 0.00253 2.10405 R14 2.08862 -0.00024 -0.00001 -0.00005 -0.00006 2.08856 R15 2.09106 -0.00045 0.00002 -0.00071 -0.00069 2.09037 R16 2.74402 -0.00842 -0.00015 -0.06594 -0.06608 2.67794 R17 2.09420 -0.00124 0.00003 -0.00378 -0.00376 2.09045 R18 3.10077 0.01345 -0.00017 0.06486 0.06468 3.16545 R19 2.77170 0.00113 0.00000 0.00155 0.00155 2.77325 A1 2.09858 -0.00015 -0.00001 0.00155 0.00154 2.10011 A2 2.09516 -0.00014 0.00002 -0.00410 -0.00408 2.09108 A3 2.08945 0.00029 -0.00001 0.00255 0.00254 2.09200 A4 2.10006 0.00087 0.00000 -0.00194 -0.00192 2.09814 A5 2.09240 -0.00057 0.00002 -0.00298 -0.00296 2.08943 A6 2.09070 -0.00031 -0.00003 0.00494 0.00490 2.09560 A7 2.07823 0.00053 0.00000 0.00257 0.00251 2.08074 A8 2.09312 -0.00283 0.00002 0.00182 0.00175 2.09486 A9 2.11178 0.00229 -0.00003 -0.00464 -0.00476 2.10701 A10 2.10023 -0.00250 0.00001 -0.00193 -0.00190 2.09833 A11 2.07633 0.00721 -0.00009 0.00243 0.00233 2.07866 A12 2.10553 -0.00470 0.00007 -0.00029 -0.00023 2.10530 A13 2.09659 0.00130 0.00000 -0.00147 -0.00147 2.09511 A14 2.09018 -0.00019 -0.00003 0.00665 0.00662 2.09680 A15 2.09642 -0.00111 0.00003 -0.00517 -0.00515 2.09127 A16 2.09247 -0.00006 -0.00001 0.00141 0.00138 2.09385 A17 2.09219 0.00025 -0.00001 0.00269 0.00268 2.09487 A18 2.09851 -0.00020 0.00002 -0.00409 -0.00407 2.09445 A19 1.92399 -0.00150 -0.00003 -0.01174 -0.01190 1.91210 A20 1.96988 -0.00177 -0.00001 -0.01513 -0.01526 1.95462 A21 1.83694 0.00021 -0.00002 -0.00617 -0.00643 1.83050 A22 1.97671 -0.00222 0.00013 -0.01395 -0.01380 1.96291 A23 1.88264 0.00674 -0.00021 0.02485 0.02463 1.90727 A24 1.95261 0.00226 0.00004 -0.00081 -0.00087 1.95174 A25 1.81398 -0.00415 0.00000 -0.00626 -0.00617 1.80780 A26 1.90041 0.00052 0.00000 -0.00094 -0.00100 1.89942 A27 1.93277 -0.00369 0.00003 -0.00302 -0.00308 1.92969 A28 1.94335 -0.00315 0.00019 -0.05244 -0.05225 1.89111 A29 2.06922 0.01004 0.00012 0.01076 0.01088 2.08010 D1 -0.00802 0.00015 -0.00001 0.00588 0.00587 -0.00214 D2 -3.14102 0.00032 0.00003 0.00370 0.00375 -3.13726 D3 3.13342 0.00000 -0.00003 0.00564 0.00560 3.13903 D4 0.00043 0.00016 0.00001 0.00346 0.00348 0.00391 D5 -0.00946 -0.00012 -0.00002 0.00055 0.00053 -0.00893 D6 3.13742 -0.00009 0.00000 0.00059 0.00059 3.13800 D7 3.13228 0.00004 0.00000 0.00079 0.00080 3.13308 D8 -0.00403 0.00007 0.00002 0.00083 0.00086 -0.00317 D9 0.02043 0.00002 0.00005 -0.01021 -0.01017 0.01026 D10 -3.10929 0.00073 0.00006 0.01371 0.01382 -3.09547 D11 -3.12975 -0.00014 0.00001 -0.00808 -0.00808 -3.13783 D12 0.02371 0.00056 0.00002 0.01585 0.01591 0.03962 D13 -0.01564 -0.00021 -0.00006 0.00826 0.00821 -0.00744 D14 3.07597 -0.00019 -0.00013 0.01298 0.01286 3.08883 D15 3.11395 -0.00096 -0.00007 -0.01588 -0.01591 3.09804 D16 -0.07763 -0.00093 -0.00014 -0.01116 -0.01126 -0.08889 D17 1.67834 -0.00155 -0.00011 -0.04993 -0.04992 1.62842 D18 -0.37010 0.00031 -0.00007 -0.02478 -0.02493 -0.39503 D19 -1.45115 -0.00082 -0.00010 -0.02559 -0.02561 -1.47676 D20 2.78359 0.00104 -0.00006 -0.00044 -0.00062 2.78298 D21 -0.00160 0.00026 0.00003 -0.00197 -0.00193 -0.00353 D22 3.13905 0.00014 -0.00001 -0.00175 -0.00176 3.13729 D23 -3.09236 -0.00011 0.00011 -0.00685 -0.00672 -3.09909 D24 0.04828 -0.00024 0.00007 -0.00663 -0.00656 0.04173 D25 -2.83551 0.00042 0.00000 0.01640 0.01646 -2.81906 D26 -0.83796 -0.00169 -0.00006 0.01647 0.01635 -0.82162 D27 1.29186 -0.00033 -0.00013 0.02897 0.02885 1.32072 D28 0.25594 0.00052 -0.00007 0.02109 0.02108 0.27702 D29 2.25349 -0.00160 -0.00013 0.02116 0.02097 2.27446 D30 -1.89987 -0.00024 -0.00020 0.03366 0.03347 -1.86639 D31 0.01424 -0.00009 0.00001 -0.00251 -0.00251 0.01174 D32 -3.13265 -0.00011 -0.00001 -0.00253 -0.00255 -3.13520 D33 -3.12640 0.00003 0.00005 -0.00274 -0.00268 -3.12908 D34 0.00989 0.00001 0.00003 -0.00276 -0.00272 0.00717 D35 1.17084 0.00453 0.00042 -0.03423 -0.03379 1.13705 D36 -3.00936 0.00303 0.00047 -0.04172 -0.04125 -3.05061 D37 -0.97119 -0.00038 0.00049 -0.04767 -0.04719 -1.01839 D38 1.31174 0.00402 -0.00007 0.03359 0.03352 1.34526 Item Value Threshold Converged? Maximum Force 0.013453 0.000450 NO RMS Force 0.002732 0.000300 NO Maximum Displacement 0.062139 0.001800 NO RMS Displacement 0.018639 0.001200 NO Predicted change in Energy=-1.021627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953148 -0.928704 -0.154237 2 6 0 1.679178 -1.488214 -0.054976 3 6 0 0.554531 -0.661445 0.119441 4 6 0 0.730416 0.735608 0.179752 5 6 0 2.013229 1.290312 0.075828 6 6 0 3.123157 0.459070 -0.083804 7 1 0 -1.012083 -1.388133 1.366674 8 1 0 3.819411 -1.575036 -0.286767 9 1 0 1.558932 -2.568476 -0.106959 10 6 0 -0.789287 -1.262764 0.283005 11 6 0 -0.473499 1.616122 0.296701 12 1 0 2.147152 2.370833 0.118610 13 1 0 4.119508 0.890090 -0.158446 14 1 0 -0.260389 2.663580 0.012026 15 16 0 -2.151145 -0.305696 -0.491304 16 8 0 -1.446709 1.205949 -0.648180 17 8 0 -3.151396 -0.240365 0.580564 18 1 0 -0.895018 1.602791 1.319375 19 1 0 -0.839755 -2.283777 -0.137101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394956 0.000000 3 C 2.428927 1.406698 0.000000 4 C 2.796788 2.429122 1.409372 0.000000 5 C 2.420828 2.801589 2.437018 1.401466 0.000000 6 C 1.399922 2.424422 2.809751 2.423044 1.395845 7 H 4.271686 3.045323 2.130245 2.992551 4.241799 8 H 1.088908 2.154498 3.414542 3.885693 3.406463 9 H 2.152888 1.088176 2.167221 3.418423 3.889735 10 C 3.782670 2.501676 1.481278 2.512697 3.796737 11 C 4.292015 3.794021 2.505111 1.496126 2.517688 12 H 3.407495 3.891192 3.425077 2.164449 1.089629 13 H 2.160655 3.409142 3.897890 3.409427 2.156727 14 H 4.822755 4.582990 3.425116 2.174143 2.656929 15 S 5.153209 4.032383 2.796472 3.136563 4.495653 16 O 4.915228 4.169122 2.842774 2.376250 3.535884 17 O 6.187019 5.029462 3.758170 4.022641 5.410276 18 H 4.836154 4.250840 2.944113 2.166283 3.178358 19 H 4.027732 2.642856 2.154486 3.417970 4.578096 6 7 8 9 10 6 C 0.000000 7 H 4.755655 0.000000 8 H 2.159526 5.110003 0.000000 9 H 3.407840 3.189815 2.475686 0.000000 10 C 4.290277 1.113416 4.654273 2.714975 0.000000 11 C 3.797300 3.234264 5.380800 4.669537 2.896186 12 H 2.156013 5.066385 4.304726 4.979323 4.674690 13 H 1.088148 5.818034 2.486639 4.303590 5.378283 14 H 4.039483 4.337798 5.890663 5.540622 3.971062 15 S 5.345015 2.433355 6.107422 4.362633 1.835808 16 O 4.664764 3.313276 5.966282 4.855211 2.719164 17 O 6.348276 2.551862 7.150228 5.299054 2.591023 18 H 4.407124 2.993588 5.907971 5.045371 3.049040 19 H 4.819826 1.758754 4.715139 2.415710 1.105217 11 12 13 14 15 11 C 0.000000 12 H 2.732969 0.000000 13 H 4.672258 2.481844 0.000000 14 H 1.106175 2.427615 4.728406 0.000000 15 S 2.669987 5.100114 6.392323 3.555967 0.000000 16 O 1.417103 3.854965 5.596640 1.991963 1.675085 17 O 3.270819 5.925063 7.395277 4.136914 1.467539 18 H 1.106218 3.359543 5.276114 1.799219 2.915259 19 H 3.941007 5.536460 5.887969 4.983397 2.399585 16 17 18 19 16 O 0.000000 17 O 2.550999 0.000000 18 H 2.081615 3.005712 0.000000 19 H 3.578796 3.167690 4.150878 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004147 -0.914890 -0.140780 2 6 0 1.735109 -1.485911 -0.043928 3 6 0 0.603850 -0.670101 0.139118 4 6 0 0.768073 0.727849 0.210512 5 6 0 2.045987 1.294177 0.108944 6 6 0 3.162591 0.473650 -0.059330 7 1 0 -0.954396 -1.420093 1.383034 8 1 0 3.875586 -1.552795 -0.280034 9 1 0 1.623870 -2.566691 -0.104508 10 6 0 -0.734569 -1.284041 0.300047 11 6 0 -0.443004 1.597199 0.336664 12 1 0 2.170884 2.375405 0.160301 13 1 0 4.155146 0.913649 -0.132140 14 1 0 -0.239220 2.648697 0.060173 15 16 0 -2.105795 -0.332225 -0.464137 16 8 0 -1.414386 1.186532 -0.609883 17 8 0 -3.104674 -0.284051 0.609916 18 1 0 -0.862598 1.571997 1.359906 19 1 0 -0.777177 -2.301993 -0.128278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4335243 0.6912905 0.5703349 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6680674432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001838 -0.000357 -0.000482 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785615799558E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369919 0.000319401 -0.000062829 2 6 -0.000886588 0.000765384 -0.000120582 3 6 0.003156294 0.001483618 0.000014110 4 6 0.004250776 -0.004188416 -0.001411762 5 6 0.000142127 -0.001164939 0.000195341 6 6 0.000121171 -0.000157925 0.000077223 7 1 -0.000413459 0.000193172 0.000263896 8 1 0.000240097 -0.000082269 0.000017616 9 1 -0.000167178 0.000027717 0.000018943 10 6 -0.000347873 -0.003014698 -0.000368009 11 6 0.004890636 0.004762862 0.006871087 12 1 -0.000248001 -0.000193684 -0.000027942 13 1 0.000190988 -0.000007525 -0.000013249 14 1 -0.001011666 0.002501638 -0.000725771 15 16 -0.001635432 0.000209347 0.003156793 16 8 -0.006264279 0.000225465 -0.007761053 17 8 -0.000896390 -0.000804009 -0.001414706 18 1 -0.001670689 0.000398128 0.001141010 19 1 0.000179546 -0.001273267 0.000149884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007761053 RMS 0.002239689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010160940 RMS 0.002382344 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 13 12 14 15 DE= -5.77D-04 DEPred=-1.02D-03 R= 5.65D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D-01 5.0237D-01 Trust test= 5.65D-01 RLast= 1.67D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00725 0.01320 0.01479 0.01705 0.02072 Eigenvalues --- 0.02088 0.02103 0.02117 0.02118 0.02129 Eigenvalues --- 0.02852 0.04998 0.05882 0.07324 0.09705 Eigenvalues --- 0.11412 0.12047 0.14243 0.15996 0.16000 Eigenvalues --- 0.16000 0.16068 0.16796 0.19005 0.22000 Eigenvalues --- 0.22615 0.23597 0.24607 0.26396 0.28807 Eigenvalues --- 0.31794 0.32253 0.32829 0.33141 0.34776 Eigenvalues --- 0.34889 0.34975 0.34995 0.35148 0.37460 Eigenvalues --- 0.38967 0.41514 0.43529 0.44538 0.45658 Eigenvalues --- 0.46082 0.46293 0.71355 0.97292 1.06654 Eigenvalues --- 10.52995 RFO step: Lambda=-4.41424657D-04 EMin= 7.25219288D-03 Quartic linear search produced a step of -0.29661. Iteration 1 RMS(Cart)= 0.01534429 RMS(Int)= 0.00010164 Iteration 2 RMS(Cart)= 0.00014385 RMS(Int)= 0.00002514 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63608 -0.00026 -0.00025 0.00057 0.00032 2.63640 R2 2.64547 -0.00148 0.00097 -0.00313 -0.00216 2.64331 R3 2.05774 0.00024 0.00002 0.00054 0.00056 2.05830 R4 2.65827 -0.00039 0.00085 -0.00251 -0.00166 2.65661 R5 2.05636 -0.00001 0.00050 -0.00065 -0.00015 2.05621 R6 2.66333 0.00278 -0.00101 0.00334 0.00233 2.66565 R7 2.79921 0.00220 0.00241 0.00685 0.00926 2.80847 R8 2.64839 0.00047 -0.00065 0.00105 0.00040 2.64879 R9 2.82727 0.00969 0.00486 0.01275 0.01761 2.84488 R10 2.63777 -0.00023 -0.00038 0.00051 0.00013 2.63790 R11 2.05910 -0.00022 0.00007 -0.00056 -0.00049 2.05861 R12 2.05630 0.00017 -0.00002 0.00046 0.00044 2.05674 R13 2.10405 0.00032 -0.00075 0.00259 0.00184 2.10589 R14 2.08856 0.00111 0.00002 0.00180 0.00182 2.09037 R15 2.09037 0.00236 0.00020 0.00435 0.00456 2.09493 R16 2.67794 0.01016 0.01960 0.00678 0.02638 2.70432 R17 2.09045 0.00169 0.00111 0.00165 0.00276 2.09321 R18 3.16545 0.00176 -0.01919 0.01845 -0.00073 3.16472 R19 2.77325 -0.00046 -0.00046 -0.00059 -0.00105 2.77219 A1 2.10011 -0.00064 -0.00046 -0.00128 -0.00174 2.09837 A2 2.09108 0.00040 0.00121 -0.00016 0.00105 2.09212 A3 2.09200 0.00024 -0.00075 0.00145 0.00069 2.09269 A4 2.09814 0.00154 0.00057 0.00277 0.00333 2.10147 A5 2.08943 -0.00059 0.00088 -0.00197 -0.00109 2.08834 A6 2.09560 -0.00094 -0.00145 -0.00081 -0.00226 2.09333 A7 2.08074 -0.00022 -0.00075 0.00026 -0.00047 2.08027 A8 2.09486 -0.00482 -0.00052 -0.00776 -0.00824 2.08662 A9 2.10701 0.00504 0.00141 0.00722 0.00866 2.11568 A10 2.09833 -0.00268 0.00056 -0.00477 -0.00421 2.09411 A11 2.07866 0.00830 -0.00069 0.00958 0.00890 2.08755 A12 2.10530 -0.00560 0.00007 -0.00472 -0.00465 2.10065 A13 2.09511 0.00230 0.00044 0.00398 0.00442 2.09953 A14 2.09680 -0.00138 -0.00196 -0.00085 -0.00282 2.09399 A15 2.09127 -0.00093 0.00153 -0.00313 -0.00160 2.08967 A16 2.09385 -0.00030 -0.00041 -0.00097 -0.00138 2.09247 A17 2.09487 0.00006 -0.00080 0.00126 0.00047 2.09534 A18 2.09445 0.00023 0.00121 -0.00030 0.00090 2.09535 A19 1.91210 0.00039 0.00353 -0.00474 -0.00117 1.91092 A20 1.95462 -0.00020 0.00453 -0.00477 -0.00021 1.95441 A21 1.83050 -0.00020 0.00191 -0.00403 -0.00205 1.82846 A22 1.96291 -0.00116 0.00409 0.00850 0.01253 1.97544 A23 1.90727 0.00536 -0.00731 0.00389 -0.00339 1.90388 A24 1.95174 0.00095 0.00026 0.00841 0.00863 1.96037 A25 1.80780 -0.00276 0.00183 -0.01327 -0.01145 1.79635 A26 1.89942 -0.00026 0.00030 0.00055 0.00071 1.90012 A27 1.92969 -0.00248 0.00091 -0.01004 -0.00909 1.92060 A28 1.89111 0.00326 0.01550 -0.00714 0.00836 1.89947 A29 2.08010 0.00149 -0.00323 0.00199 -0.00124 2.07886 D1 -0.00214 0.00002 -0.00174 0.00081 -0.00093 -0.00308 D2 -3.13726 0.00002 -0.00111 0.00349 0.00238 -3.13489 D3 3.13903 -0.00003 -0.00166 -0.00073 -0.00239 3.13663 D4 0.00391 -0.00003 -0.00103 0.00195 0.00091 0.00483 D5 -0.00893 0.00000 -0.00016 -0.00167 -0.00183 -0.01076 D6 3.13800 -0.00006 -0.00017 0.00049 0.00032 3.13832 D7 3.13308 0.00004 -0.00024 -0.00013 -0.00037 3.13271 D8 -0.00317 -0.00001 -0.00025 0.00204 0.00178 -0.00139 D9 0.01026 0.00002 0.00302 0.00063 0.00366 0.01392 D10 -3.09547 -0.00002 -0.00410 0.00917 0.00505 -3.09042 D11 -3.13783 0.00002 0.00240 -0.00206 0.00034 -3.13749 D12 0.03962 -0.00002 -0.00472 0.00647 0.00173 0.04136 D13 -0.00744 -0.00007 -0.00243 -0.00118 -0.00362 -0.01105 D14 3.08883 0.00014 -0.00381 0.00100 -0.00281 3.08601 D15 3.09804 -0.00023 0.00472 -0.01010 -0.00539 3.09265 D16 -0.08889 -0.00003 0.00334 -0.00792 -0.00459 -0.09347 D17 1.62842 0.00040 0.01481 -0.02324 -0.00847 1.61995 D18 -0.39503 0.00052 0.00739 -0.01252 -0.00510 -0.40013 D19 -1.47676 0.00046 0.00760 -0.01443 -0.00686 -1.48362 D20 2.78298 0.00059 0.00018 -0.00371 -0.00349 2.77949 D21 -0.00353 0.00009 0.00057 0.00033 0.00089 -0.00263 D22 3.13729 0.00016 0.00052 -0.00068 -0.00016 3.13713 D23 -3.09909 -0.00049 0.00199 -0.00226 -0.00027 -3.09936 D24 0.04173 -0.00042 0.00194 -0.00327 -0.00133 0.04040 D25 -2.81906 -0.00011 -0.00488 0.03378 0.02894 -2.79012 D26 -0.82162 -0.00087 -0.00485 0.02479 0.01996 -0.80166 D27 1.32072 0.00038 -0.00856 0.02042 0.01181 1.33253 D28 0.27702 0.00018 -0.00625 0.03597 0.02976 0.30678 D29 2.27446 -0.00058 -0.00622 0.02698 0.02078 2.29524 D30 -1.86639 0.00067 -0.00993 0.02262 0.01263 -1.85376 D31 0.01174 -0.00004 0.00074 0.00111 0.00186 0.01360 D32 -3.13520 0.00001 0.00075 -0.00105 -0.00029 -3.13549 D33 -3.12908 -0.00012 0.00080 0.00212 0.00291 -3.12617 D34 0.00717 -0.00006 0.00081 -0.00004 0.00076 0.00793 D35 1.13705 0.00327 0.01002 -0.02564 -0.01562 1.12143 D36 -3.05061 0.00300 0.01224 -0.02108 -0.00887 -3.05949 D37 -1.01839 0.00008 0.01400 -0.03218 -0.01814 -1.03653 D38 1.34526 0.00359 -0.00994 0.01916 0.00922 1.35448 Item Value Threshold Converged? Maximum Force 0.010161 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.068000 0.001800 NO RMS Displacement 0.015362 0.001200 NO Predicted change in Energy=-3.466651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955563 -0.930858 -0.153113 2 6 0 1.679253 -1.486491 -0.059950 3 6 0 0.554910 -0.660963 0.115215 4 6 0 0.731116 0.737154 0.178628 5 6 0 2.017022 1.286287 0.080650 6 6 0 3.127498 0.455206 -0.076586 7 1 0 -1.005407 -1.413547 1.362069 8 1 0 3.821104 -1.578964 -0.284131 9 1 0 1.556929 -2.566321 -0.114373 10 6 0 -0.788119 -1.276260 0.277724 11 6 0 -0.472503 1.634058 0.293635 12 1 0 2.152544 2.366266 0.125449 13 1 0 4.124781 0.885439 -0.146547 14 1 0 -0.269042 2.679227 -0.014894 15 16 0 -2.157411 -0.304489 -0.472848 16 8 0 -1.463782 1.209798 -0.647273 17 8 0 -3.156696 -0.246907 0.599601 18 1 0 -0.897434 1.638775 1.316554 19 1 0 -0.830943 -2.295664 -0.149606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395125 0.000000 3 C 2.430632 1.405819 0.000000 4 C 2.800086 2.429091 1.410603 0.000000 5 C 2.418933 2.796812 2.435313 1.401678 0.000000 6 C 1.398782 2.422370 2.810841 2.426371 1.395914 7 H 4.268260 3.038891 2.134389 3.006918 4.250437 8 H 1.089205 2.155535 3.416170 3.889290 3.405501 9 H 2.152304 1.088098 2.164981 3.417714 3.884882 10 C 3.784187 2.499229 1.486179 2.524229 3.804511 11 C 4.304650 3.806954 2.520820 1.505443 2.522705 12 H 3.404917 3.886144 3.422960 2.162705 1.089370 13 H 2.160104 3.407955 3.899212 3.412432 2.157532 14 H 4.842509 4.599032 3.442775 2.193038 2.678713 15 S 5.161111 4.035791 2.798139 3.138954 4.501424 16 O 4.935302 4.182534 2.855915 2.392296 3.556925 17 O 6.196295 5.035671 3.765912 4.032453 5.421011 18 H 4.858860 4.278010 2.973435 2.181735 3.185241 19 H 4.024964 2.638917 2.159391 3.427208 4.581954 6 7 8 9 10 6 C 0.000000 7 H 4.758452 0.000000 8 H 2.159169 5.102209 0.000000 9 H 3.405545 3.174010 2.475919 0.000000 10 C 4.295994 1.114390 4.653197 2.705042 0.000000 11 C 3.806148 3.273138 5.393735 4.682761 2.927425 12 H 2.154879 5.078274 4.303102 4.974202 4.683875 13 H 1.088379 5.820660 2.486852 4.302272 5.384193 14 H 4.060365 4.380531 5.910497 5.555164 4.000118 15 S 5.353917 2.433936 6.115762 4.363567 1.839201 16 O 4.687744 3.336090 5.986575 4.864952 2.737266 17 O 6.359346 2.563289 7.158565 5.301670 2.602562 18 H 4.420605 3.054570 5.931326 5.074868 3.096538 19 H 4.820982 1.758900 4.708853 2.403421 1.106178 11 12 13 14 15 11 C 0.000000 12 H 2.730437 0.000000 13 H 4.678590 2.481239 0.000000 14 H 1.108587 2.445756 4.747704 0.000000 15 S 2.680369 5.105547 6.402214 3.560649 0.000000 16 O 1.431062 3.874575 5.620318 1.996629 1.674697 17 O 3.291890 5.936458 7.406676 4.156731 1.466981 18 H 1.107679 3.354153 5.284962 1.802823 2.926735 19 H 3.970851 5.541701 5.888856 5.008335 2.414287 16 17 18 19 16 O 0.000000 17 O 2.557859 0.000000 18 H 2.088394 3.028875 0.000000 19 H 3.596724 3.188705 4.199269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.009611 -0.914542 -0.138315 2 6 0 1.738436 -1.482651 -0.050344 3 6 0 0.606506 -0.669009 0.131449 4 6 0 0.769839 0.730077 0.206836 5 6 0 2.050672 1.291815 0.113998 6 6 0 3.168781 0.472340 -0.049919 7 1 0 -0.947176 -1.446496 1.371289 8 1 0 3.881108 -1.553529 -0.274543 9 1 0 1.626055 -2.563055 -0.114010 10 6 0 -0.730858 -1.297981 0.288232 11 6 0 -0.442003 1.614872 0.329054 12 1 0 2.176252 2.372572 0.168046 13 1 0 4.162088 0.912297 -0.115856 14 1 0 -0.248069 2.664459 0.029514 15 16 0 -2.108814 -0.332467 -0.454520 16 8 0 -1.429080 1.189560 -0.615788 17 8 0 -3.108883 -0.293211 0.618026 18 1 0 -0.867243 1.606966 1.351825 19 1 0 -0.764194 -2.314056 -0.147785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198073 0.6888579 0.5676108 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1340967029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000271 -0.000210 -0.000432 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788668371490E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-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 0.000359080 -0.000283948 -0.000024583 2 6 -0.000402790 0.000186103 0.000070125 3 6 -0.000473370 0.001734722 0.000559558 4 6 -0.001271757 -0.000895663 -0.000986346 5 6 -0.000891723 -0.000375901 0.000198933 6 6 0.000116613 0.000338981 -0.000093449 7 1 -0.000074091 0.000188596 -0.000390403 8 1 0.000053103 -0.000063308 -0.000015587 9 1 -0.000079221 -0.000190307 -0.000095235 10 6 0.001516387 0.000956703 0.000701601 11 6 0.002549399 -0.001036663 0.000959234 12 1 -0.000155528 0.000071889 0.000034143 13 1 0.000047827 0.000050140 0.000065128 14 1 0.000029142 0.000027371 -0.000147967 15 16 -0.001583357 -0.001099337 0.000836927 16 8 0.000718379 0.000995767 -0.000503040 17 8 0.000293268 -0.000634222 -0.000628545 18 1 -0.000357142 -0.000216046 -0.000344020 19 1 -0.000394217 0.000245121 -0.000196473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549399 RMS 0.000708187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003347521 RMS 0.000716467 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 11 10 13 12 14 15 16 DE= -3.05D-04 DEPred=-3.47D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 4.2426D-01 2.3019D-01 Trust test= 8.81D-01 RLast= 7.67D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00790 0.01329 0.01465 0.01708 0.02072 Eigenvalues --- 0.02088 0.02104 0.02117 0.02118 0.02129 Eigenvalues --- 0.02779 0.05020 0.06060 0.06916 0.09839 Eigenvalues --- 0.11515 0.11749 0.14432 0.15996 0.15997 Eigenvalues --- 0.16000 0.16080 0.16774 0.19144 0.21999 Eigenvalues --- 0.22522 0.23851 0.24613 0.27081 0.28949 Eigenvalues --- 0.32158 0.32535 0.32799 0.33312 0.33758 Eigenvalues --- 0.34848 0.34893 0.34983 0.35006 0.36815 Eigenvalues --- 0.37657 0.41718 0.43976 0.44931 0.45863 Eigenvalues --- 0.46131 0.50504 0.69746 0.99134 1.12536 Eigenvalues --- 10.68278 RFO step: Lambda=-9.60075480D-05 EMin= 7.90076793D-03 Quartic linear search produced a step of -0.10165. Iteration 1 RMS(Cart)= 0.01022304 RMS(Int)= 0.00005294 Iteration 2 RMS(Cart)= 0.00007254 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63640 0.00044 -0.00003 0.00077 0.00073 2.63714 R2 2.64331 0.00051 0.00022 0.00078 0.00099 2.64431 R3 2.05830 0.00008 -0.00006 0.00036 0.00030 2.05860 R4 2.65661 -0.00015 0.00017 -0.00047 -0.00030 2.65631 R5 2.05621 0.00020 0.00002 0.00037 0.00039 2.05659 R6 2.66565 -0.00335 -0.00024 -0.00488 -0.00511 2.66054 R7 2.80847 -0.00151 -0.00094 -0.00267 -0.00361 2.80486 R8 2.64879 -0.00098 -0.00004 -0.00145 -0.00149 2.64730 R9 2.84488 -0.00248 -0.00179 -0.00340 -0.00519 2.83968 R10 2.63790 0.00021 -0.00001 0.00016 0.00015 2.63805 R11 2.05861 0.00005 0.00005 -0.00004 0.00001 2.05862 R12 2.05674 0.00006 -0.00004 0.00024 0.00020 2.05694 R13 2.10589 -0.00039 -0.00019 -0.00144 -0.00162 2.10427 R14 2.09037 -0.00013 -0.00018 0.00005 -0.00013 2.09024 R15 2.09493 0.00007 -0.00046 0.00101 0.00054 2.09547 R16 2.70432 0.00081 -0.00268 0.00557 0.00289 2.70721 R17 2.09321 -0.00018 -0.00028 -0.00019 -0.00047 2.09274 R18 3.16472 0.00212 0.00007 0.00300 0.00308 3.16780 R19 2.77219 -0.00068 0.00011 -0.00089 -0.00078 2.77141 A1 2.09837 -0.00044 0.00018 -0.00111 -0.00093 2.09744 A2 2.09212 0.00020 -0.00011 0.00044 0.00033 2.09245 A3 2.09269 0.00024 -0.00007 0.00067 0.00060 2.09329 A4 2.10147 -0.00038 -0.00034 0.00005 -0.00029 2.10118 A5 2.08834 0.00024 0.00011 0.00037 0.00048 2.08882 A6 2.09333 0.00014 0.00023 -0.00041 -0.00018 2.09315 A7 2.08027 0.00058 0.00005 0.00079 0.00085 2.08112 A8 2.08662 0.00132 0.00084 0.00150 0.00234 2.08896 A9 2.11568 -0.00189 -0.00088 -0.00227 -0.00316 2.11252 A10 2.09411 0.00073 0.00043 0.00037 0.00079 2.09490 A11 2.08755 -0.00163 -0.00090 -0.00130 -0.00224 2.08532 A12 2.10065 0.00090 0.00047 0.00144 0.00188 2.10254 A13 2.09953 -0.00017 -0.00045 0.00065 0.00020 2.09973 A14 2.09399 -0.00009 0.00029 -0.00124 -0.00096 2.09303 A15 2.08967 0.00026 0.00016 0.00059 0.00075 2.09042 A16 2.09247 -0.00031 0.00014 -0.00079 -0.00065 2.09182 A17 2.09534 0.00019 -0.00005 0.00060 0.00055 2.09589 A18 2.09535 0.00012 -0.00009 0.00021 0.00011 2.09546 A19 1.91092 0.00018 0.00012 0.00371 0.00383 1.91475 A20 1.95441 0.00065 0.00002 0.00311 0.00312 1.95754 A21 1.82846 0.00003 0.00021 0.00221 0.00240 1.83085 A22 1.97544 0.00015 -0.00127 0.00461 0.00333 1.97877 A23 1.90388 -0.00059 0.00034 -0.00418 -0.00384 1.90004 A24 1.96037 0.00035 -0.00088 0.00616 0.00527 1.96564 A25 1.79635 0.00008 0.00116 -0.00244 -0.00127 1.79508 A26 1.90012 0.00007 -0.00007 0.00132 0.00124 1.90136 A27 1.92060 -0.00009 0.00092 -0.00663 -0.00570 1.91489 A28 1.89947 0.00178 -0.00085 0.00892 0.00807 1.90754 A29 2.07886 0.00129 0.00013 -0.00089 -0.00077 2.07809 D1 -0.00308 0.00001 0.00009 0.00062 0.00072 -0.00236 D2 -3.13489 0.00003 -0.00024 -0.00005 -0.00029 -3.13518 D3 3.13663 -0.00002 0.00024 -0.00045 -0.00020 3.13643 D4 0.00483 0.00000 -0.00009 -0.00112 -0.00121 0.00361 D5 -0.01076 -0.00004 0.00019 -0.00104 -0.00085 -0.01161 D6 3.13832 -0.00005 -0.00003 -0.00290 -0.00293 3.13539 D7 3.13271 -0.00001 0.00004 0.00003 0.00007 3.13278 D8 -0.00139 -0.00003 -0.00018 -0.00183 -0.00201 -0.00340 D9 0.01392 0.00009 -0.00037 0.00254 0.00216 0.01608 D10 -3.09042 0.00012 -0.00051 0.00189 0.00137 -3.08905 D11 -3.13749 0.00008 -0.00004 0.00322 0.00318 -3.13430 D12 0.04136 0.00011 -0.00018 0.00257 0.00239 0.04375 D13 -0.01105 -0.00015 0.00037 -0.00527 -0.00490 -0.01596 D14 3.08601 -0.00001 0.00029 0.00791 0.00818 3.09420 D15 3.09265 -0.00011 0.00055 -0.00453 -0.00398 3.08867 D16 -0.09347 0.00003 0.00047 0.00865 0.00911 -0.08437 D17 1.61995 0.00019 0.00086 0.01352 0.01439 1.63434 D18 -0.40013 -0.00034 0.00052 0.00669 0.00720 -0.39293 D19 -1.48362 0.00016 0.00070 0.01280 0.01350 -1.47012 D20 2.77949 -0.00037 0.00035 0.00596 0.00631 2.78580 D21 -0.00263 0.00011 -0.00009 0.00488 0.00479 0.00216 D22 3.13713 0.00008 0.00002 0.00538 0.00540 -3.14066 D23 -3.09936 0.00003 0.00003 -0.00833 -0.00832 -3.10768 D24 0.04040 0.00000 0.00014 -0.00783 -0.00771 0.03269 D25 -2.79012 0.00002 -0.00294 -0.01116 -0.01410 -2.80422 D26 -0.80166 -0.00017 -0.00203 -0.01414 -0.01617 -0.81783 D27 1.33253 -0.00048 -0.00120 -0.02140 -0.02261 1.30992 D28 0.30678 0.00015 -0.00303 0.00204 -0.00098 0.30580 D29 2.29524 -0.00004 -0.00211 -0.00094 -0.00305 2.29218 D30 -1.85376 -0.00034 -0.00128 -0.00820 -0.00949 -1.86325 D31 0.01360 -0.00002 -0.00019 -0.00171 -0.00190 0.01170 D32 -3.13549 0.00000 0.00003 0.00015 0.00018 -3.13531 D33 -3.12617 0.00002 -0.00030 -0.00220 -0.00250 -3.12867 D34 0.00793 0.00003 -0.00008 -0.00034 -0.00042 0.00751 D35 1.12143 -0.00013 0.00159 0.00516 0.00676 1.12819 D36 -3.05949 -0.00020 0.00090 0.00723 0.00813 -3.05135 D37 -1.03653 -0.00011 0.00184 0.00462 0.00645 -1.03008 D38 1.35448 0.00015 -0.00094 0.00608 0.00514 1.35962 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.046397 0.001800 NO RMS Displacement 0.010215 0.001200 NO Predicted change in Energy=-5.173248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956619 -0.931583 -0.156016 2 6 0 1.679482 -1.485819 -0.060121 3 6 0 0.556680 -0.658553 0.115454 4 6 0 0.733107 0.737026 0.173876 5 6 0 2.018348 1.285858 0.076740 6 6 0 3.129066 0.455018 -0.080764 7 1 0 -1.011423 -1.388995 1.366528 8 1 0 3.821612 -1.580658 -0.287181 9 1 0 1.555250 -2.565680 -0.113666 10 6 0 -0.786400 -1.267828 0.282722 11 6 0 -0.469081 1.629767 0.299777 12 1 0 2.152935 2.365894 0.123031 13 1 0 4.126465 0.885375 -0.149937 14 1 0 -0.271001 2.679154 0.001188 15 16 0 -2.154081 -0.305833 -0.481242 16 8 0 -1.458692 1.210381 -0.647380 17 8 0 -3.163601 -0.262110 0.581668 18 1 0 -0.900825 1.621599 1.319548 19 1 0 -0.835080 -2.291268 -0.134021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395512 0.000000 3 C 2.430628 1.405660 0.000000 4 C 2.799480 2.427224 1.407899 0.000000 5 C 2.419002 2.795667 2.432840 1.400892 0.000000 6 C 1.399308 2.422513 2.809932 2.425900 1.395993 7 H 4.274661 3.047240 2.134872 2.997627 4.242394 8 H 1.089365 2.156217 3.416457 3.888842 3.406041 9 H 2.153115 1.088302 2.164895 3.415621 3.883949 10 C 3.783615 2.499126 1.484270 2.517973 3.798731 11 C 4.301591 3.801674 2.514472 1.502696 2.520977 12 H 3.405456 3.885022 3.419850 2.161414 1.089373 13 H 2.160998 3.408571 3.898399 3.411999 2.157759 14 H 4.845582 4.599472 3.440698 2.193152 2.681064 15 S 5.159127 4.033102 2.797978 3.138883 4.500443 16 O 4.931979 4.178815 2.852464 2.387993 3.552443 17 O 6.200764 5.036348 3.770280 4.043378 5.431736 18 H 4.855502 4.268198 2.961968 2.182835 3.190434 19 H 4.028177 2.641444 2.159859 3.424117 4.580645 6 7 8 9 10 6 C 0.000000 7 H 4.758013 0.000000 8 H 2.160140 5.111724 0.000000 9 H 3.406258 3.188005 2.477251 0.000000 10 C 4.293157 1.113531 4.653647 2.706449 0.000000 11 C 3.804144 3.247309 5.390863 4.676605 2.914969 12 H 2.155415 5.065436 4.304420 4.973296 4.676444 13 H 1.088483 5.819821 2.488592 4.303747 5.381423 14 H 4.063737 4.354562 5.914274 5.554878 3.990435 15 S 5.352655 2.427583 6.113243 4.359031 1.838376 16 O 4.683925 3.318527 5.983414 4.860795 2.731041 17 O 6.367947 2.552987 7.161471 5.296931 2.598446 18 H 4.422873 3.012991 5.927684 5.061592 3.071952 19 H 4.822798 1.759785 4.713088 2.406116 1.106108 11 12 13 14 15 11 C 0.000000 12 H 2.729119 0.000000 13 H 4.677115 2.482190 0.000000 14 H 1.108875 2.447130 4.751651 0.000000 15 S 2.682492 5.104278 6.401093 3.562145 0.000000 16 O 1.432592 3.869443 5.616676 1.997134 1.676327 17 O 3.304406 5.948303 7.415998 4.165949 1.466568 18 H 1.107430 3.363195 5.289145 1.803655 2.920358 19 H 3.961901 5.539266 5.891370 5.004155 2.408792 16 17 18 19 16 O 0.000000 17 O 2.566224 0.000000 18 H 2.085454 3.035290 0.000000 19 H 3.593602 3.170443 4.174652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007805 -0.919318 -0.140998 2 6 0 1.734920 -1.483895 -0.048963 3 6 0 0.606080 -0.666573 0.134301 4 6 0 0.772097 0.729747 0.204379 5 6 0 2.053126 1.288991 0.111053 6 6 0 3.169921 0.467852 -0.054163 7 1 0 -0.955631 -1.419261 1.380173 8 1 0 3.877540 -1.560767 -0.278186 9 1 0 1.618738 -2.564167 -0.111536 10 6 0 -0.732283 -1.287281 0.297284 11 6 0 -0.436651 1.612364 0.338575 12 1 0 2.179656 2.369576 0.166366 13 1 0 4.164021 0.906237 -0.120342 14 1 0 -0.246642 2.665685 0.048721 15 16 0 -2.107663 -0.329153 -0.457664 16 8 0 -1.423760 1.193575 -0.611452 17 8 0 -3.116735 -0.301955 0.606222 18 1 0 -0.867605 1.592366 1.358516 19 1 0 -0.773593 -2.307507 -0.128046 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254647 0.6885881 0.5676814 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2112554022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 0.000172 0.000565 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789180378769E-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 -0.000033262 -0.000168602 0.000041046 2 6 0.000352222 -0.000126350 -0.000220918 3 6 -0.000178712 -0.000235169 0.000106713 4 6 -0.000340956 0.000455000 0.000564921 5 6 0.000268292 0.000113324 -0.000130828 6 6 -0.000000848 0.000123605 -0.000038730 7 1 0.000313014 -0.000184698 0.000212295 8 1 -0.000061542 0.000046741 0.000001135 9 1 -0.000007457 -0.000078399 -0.000018336 10 6 0.000148802 -0.000224525 0.000364472 11 6 0.000286550 -0.000114887 -0.000078852 12 1 -0.000023217 0.000107547 -0.000048617 13 1 -0.000038758 -0.000026745 0.000010402 14 1 0.000125531 -0.000128233 -0.000009264 15 16 -0.001013544 -0.000023383 0.000082376 16 8 -0.000088764 0.000746948 -0.000310922 17 8 0.000111575 -0.000137681 -0.000555618 18 1 0.000146599 -0.000050907 -0.000004564 19 1 0.000034476 -0.000093587 0.000033290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013544 RMS 0.000254705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003077513 RMS 0.000673699 Search for a local minimum. Step number 17 out of a maximum of 96 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 11 10 13 12 14 15 16 17 DE= -5.12D-05 DEPred=-5.17D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 4.2426D-01 1.4870D-01 Trust test= 9.90D-01 RLast= 4.96D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00786 0.01329 0.01652 0.01720 0.02062 Eigenvalues --- 0.02087 0.02105 0.02115 0.02118 0.02130 Eigenvalues --- 0.02606 0.04942 0.06154 0.06780 0.10201 Eigenvalues --- 0.11464 0.11640 0.14442 0.15979 0.15998 Eigenvalues --- 0.16000 0.16090 0.16809 0.18773 0.22000 Eigenvalues --- 0.22594 0.23958 0.24590 0.26945 0.28981 Eigenvalues --- 0.30696 0.32281 0.32900 0.32959 0.33398 Eigenvalues --- 0.34878 0.34900 0.34988 0.35006 0.35959 Eigenvalues --- 0.38275 0.41596 0.43976 0.45133 0.45849 Eigenvalues --- 0.46117 0.50484 0.73633 0.99722 1.07310 Eigenvalues --- 11.03005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-2.01483977D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99280 0.00720 Iteration 1 RMS(Cart)= 0.00612817 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00002995 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 -0.00020 -0.00001 0.00012 0.00011 2.63724 R2 2.64431 -0.00006 -0.00001 0.00041 0.00040 2.64471 R3 2.05860 -0.00008 0.00000 -0.00010 -0.00010 2.05850 R4 2.65631 0.00041 0.00000 0.00065 0.00065 2.65696 R5 2.05659 0.00008 0.00000 0.00033 0.00033 2.05692 R6 2.66054 0.00102 0.00004 -0.00018 -0.00014 2.66040 R7 2.80486 -0.00017 0.00003 0.00035 0.00038 2.80524 R8 2.64730 0.00039 0.00001 0.00020 0.00021 2.64751 R9 2.83968 0.00045 0.00004 -0.00130 -0.00126 2.83842 R10 2.63805 -0.00008 0.00000 0.00010 0.00010 2.63814 R11 2.05862 0.00010 0.00000 0.00028 0.00028 2.05889 R12 2.05694 -0.00005 0.00000 -0.00004 -0.00004 2.05689 R13 2.10427 0.00016 0.00001 -0.00040 -0.00038 2.10389 R14 2.09024 0.00007 0.00000 0.00019 0.00019 2.09044 R15 2.09547 -0.00010 0.00000 0.00002 0.00002 2.09549 R16 2.70721 0.00103 -0.00002 0.00087 0.00085 2.70806 R17 2.09274 -0.00006 0.00000 -0.00036 -0.00036 2.09238 R18 3.16780 0.00047 -0.00002 0.00289 0.00287 3.17067 R19 2.77141 -0.00048 0.00001 -0.00097 -0.00096 2.77045 A1 2.09744 0.00001 0.00001 -0.00016 -0.00015 2.09729 A2 2.09245 -0.00001 0.00000 0.00000 -0.00001 2.09245 A3 2.09329 -0.00001 0.00000 0.00017 0.00016 2.09345 A4 2.10118 0.00018 0.00000 -0.00006 -0.00006 2.10112 A5 2.08882 -0.00010 0.00000 0.00005 0.00004 2.08886 A6 2.09315 -0.00009 0.00000 0.00002 0.00002 2.09317 A7 2.08112 -0.00009 -0.00001 0.00018 0.00017 2.08129 A8 2.08896 -0.00090 -0.00002 0.00035 0.00032 2.08928 A9 2.11252 0.00099 0.00002 -0.00038 -0.00036 2.11216 A10 2.09490 -0.00052 -0.00001 -0.00020 -0.00021 2.09469 A11 2.08532 0.00222 0.00002 0.00063 0.00064 2.08596 A12 2.10254 -0.00171 -0.00001 -0.00059 -0.00060 2.10193 A13 2.09973 0.00032 0.00000 0.00020 0.00020 2.09993 A14 2.09303 -0.00019 0.00001 -0.00049 -0.00049 2.09254 A15 2.09042 -0.00013 -0.00001 0.00029 0.00029 2.09071 A16 2.09182 0.00008 0.00000 0.00002 0.00003 2.09185 A17 2.09589 -0.00005 0.00000 0.00005 0.00004 2.09593 A18 2.09546 -0.00003 0.00000 -0.00007 -0.00007 2.09539 A19 1.91475 -0.00053 -0.00003 0.00036 0.00033 1.91508 A20 1.95754 -0.00004 -0.00002 0.00117 0.00115 1.95869 A21 1.83085 0.00000 -0.00002 -0.00019 -0.00020 1.83065 A22 1.97877 -0.00093 -0.00002 -0.00051 -0.00053 1.97824 A23 1.90004 0.00233 0.00003 0.00066 0.00068 1.90073 A24 1.96564 -0.00035 -0.00004 0.00115 0.00111 1.96675 A25 1.79508 -0.00135 0.00001 -0.00136 -0.00136 1.79372 A26 1.90136 0.00025 -0.00001 0.00087 0.00086 1.90222 A27 1.91489 0.00000 0.00004 -0.00107 -0.00103 1.91386 A28 1.90754 0.00054 -0.00006 0.00443 0.00437 1.91191 A29 2.07809 0.00308 0.00001 0.00262 0.00262 2.08072 D1 -0.00236 0.00003 -0.00001 -0.00221 -0.00221 -0.00457 D2 -3.13518 0.00017 0.00000 -0.00272 -0.00272 -3.13790 D3 3.13643 -0.00005 0.00000 -0.00022 -0.00022 3.13622 D4 0.00361 0.00009 0.00001 -0.00073 -0.00072 0.00289 D5 -0.01161 -0.00008 0.00001 0.00061 0.00062 -0.01100 D6 3.13539 -0.00005 0.00002 0.00121 0.00124 3.13663 D7 3.13278 -0.00001 0.00000 -0.00138 -0.00138 3.13140 D8 -0.00340 0.00003 0.00001 -0.00078 -0.00076 -0.00416 D9 0.01608 0.00015 -0.00002 0.00191 0.00189 0.01797 D10 -3.08905 0.00041 -0.00001 -0.00267 -0.00268 -3.09173 D11 -3.13430 0.00001 -0.00002 0.00242 0.00239 -3.13191 D12 0.04375 0.00027 -0.00002 -0.00216 -0.00218 0.04157 D13 -0.01596 -0.00027 0.00004 -0.00002 0.00001 -0.01594 D14 3.09420 -0.00033 -0.00006 -0.00559 -0.00565 3.08855 D15 3.08867 -0.00057 0.00003 0.00463 0.00466 3.09333 D16 -0.08437 -0.00064 -0.00007 -0.00094 -0.00101 -0.08537 D17 1.63434 -0.00044 -0.00010 0.00636 0.00626 1.64060 D18 -0.39293 -0.00008 -0.00005 0.00566 0.00561 -0.38732 D19 -1.47012 -0.00014 -0.00010 0.00169 0.00159 -1.46852 D20 2.78580 0.00022 -0.00005 0.00099 0.00095 2.78674 D21 0.00216 0.00022 -0.00003 -0.00157 -0.00160 0.00056 D22 -3.14066 0.00005 -0.00004 -0.00277 -0.00281 3.13971 D23 -3.10768 0.00022 0.00006 0.00404 0.00409 -3.10358 D24 0.03269 0.00005 0.00006 0.00283 0.00289 0.03557 D25 -2.80422 -0.00058 0.00010 0.00096 0.00106 -2.80316 D26 -0.81783 -0.00131 0.00012 -0.00059 -0.00048 -0.81830 D27 1.30992 0.00010 0.00016 -0.00073 -0.00057 1.30935 D28 0.30580 -0.00063 0.00001 -0.00463 -0.00462 0.30117 D29 2.29218 -0.00136 0.00002 -0.00618 -0.00616 2.28603 D30 -1.86325 0.00005 0.00007 -0.00632 -0.00625 -1.86951 D31 0.01170 -0.00004 0.00001 0.00128 0.00129 0.01299 D32 -3.13531 -0.00008 0.00000 0.00068 0.00067 -3.13463 D33 -3.12867 0.00012 0.00002 0.00248 0.00250 -3.12617 D34 0.00751 0.00008 0.00000 0.00188 0.00188 0.00939 D35 1.12819 0.00086 -0.00005 -0.00522 -0.00526 1.12292 D36 -3.05135 0.00016 -0.00006 -0.00622 -0.00628 -3.05763 D37 -1.03008 -0.00024 -0.00005 -0.00638 -0.00642 -1.03650 D38 1.35962 0.00069 -0.00004 0.01002 0.00998 1.36960 Item Value Threshold Converged? Maximum Force 0.003078 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.033863 0.001800 NO RMS Displacement 0.006134 0.001200 NO Predicted change in Energy=-1.372550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956628 -0.931740 -0.158007 2 6 0 1.679566 -1.485782 -0.059174 3 6 0 0.557357 -0.658238 0.121555 4 6 0 0.733973 0.737249 0.179828 5 6 0 2.018982 1.285951 0.077428 6 6 0 3.129284 0.455074 -0.083247 7 1 0 -1.012700 -1.386308 1.372004 8 1 0 3.820974 -1.580820 -0.292924 9 1 0 1.554706 -2.565636 -0.114885 10 6 0 -0.786270 -1.266877 0.288507 11 6 0 -0.467101 1.630639 0.303789 12 1 0 2.153169 2.366296 0.121017 13 1 0 4.126372 0.885526 -0.155843 14 1 0 -0.267468 2.679395 0.003990 15 16 0 -2.151633 -0.306209 -0.488034 16 8 0 -1.456458 1.212760 -0.644978 17 8 0 -3.172376 -0.272127 0.563749 18 1 0 -0.901343 1.623510 1.322301 19 1 0 -0.836280 -2.290918 -0.126873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395570 0.000000 3 C 2.430938 1.406003 0.000000 4 C 2.799974 2.427578 1.407826 0.000000 5 C 2.419248 2.795776 2.432728 1.401002 0.000000 6 C 1.399519 2.422639 2.810020 2.426179 1.396046 7 H 4.278215 3.050649 2.135131 2.996939 4.243582 8 H 1.089312 2.156223 3.416744 3.889281 3.406275 9 H 2.153336 1.088475 2.165358 3.416066 3.884231 10 C 3.784306 2.499830 1.484469 2.517830 3.798805 11 C 4.301275 3.801579 2.514296 1.502029 2.520051 12 H 3.405943 3.885264 3.419711 2.161336 1.089520 13 H 2.161195 3.408710 3.898464 3.412189 2.157742 14 H 4.843690 4.598220 3.440052 2.192199 2.678606 15 S 5.156988 4.031550 2.798955 3.140312 4.499861 16 O 4.930654 4.178509 2.853709 2.388389 3.550480 17 O 6.206506 5.040073 3.775650 4.052875 5.441904 18 H 4.858452 4.270511 2.962427 2.182879 3.192484 19 H 4.029203 2.642406 2.160922 3.424843 4.581293 6 7 8 9 10 6 C 0.000000 7 H 4.760721 0.000000 8 H 2.160385 5.116074 0.000000 9 H 3.406608 3.192683 2.477403 0.000000 10 C 4.293585 1.113328 4.654386 2.707336 0.000000 11 C 3.803385 3.246649 5.390466 4.676721 2.915082 12 H 2.155759 5.066530 4.304956 4.973707 4.676356 13 H 1.088460 5.822852 2.488960 4.304145 5.381853 14 H 4.061174 4.353938 5.912101 5.553809 3.990385 15 S 5.350839 2.433829 6.110215 4.356742 1.841226 16 O 4.681737 3.319682 5.981581 4.860492 2.732974 17 O 6.376390 2.561031 7.166136 5.297739 2.599767 18 H 4.425693 3.012287 5.931016 5.064250 3.071857 19 H 4.823699 1.759567 4.714003 2.406746 1.106211 11 12 13 14 15 11 C 0.000000 12 H 2.727712 0.000000 13 H 4.676158 2.482512 0.000000 14 H 1.108883 2.443605 4.748615 0.000000 15 S 2.686263 5.103386 6.398744 3.564548 0.000000 16 O 1.433042 3.866109 5.613762 1.996466 1.677845 17 O 3.317621 5.959758 7.424938 4.178912 1.466058 18 H 1.107241 3.365243 5.292207 1.804061 2.926492 19 H 3.962370 5.539666 5.892245 5.004467 2.408248 16 17 18 19 16 O 0.000000 17 O 2.571047 0.000000 18 H 2.084960 3.053921 0.000000 19 H 3.595665 3.163830 4.174576 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006457 -0.922297 -0.145145 2 6 0 1.733155 -1.485264 -0.048265 3 6 0 0.606052 -0.666380 0.141241 4 6 0 0.773877 0.729698 0.210313 5 6 0 2.055154 1.287405 0.109808 6 6 0 3.170412 0.464953 -0.059647 7 1 0 -0.956839 -1.414422 1.388875 8 1 0 3.874656 -1.564740 -0.286915 9 1 0 1.615076 -2.565416 -0.112355 10 6 0 -0.733331 -1.284911 0.305930 11 6 0 -0.432622 1.614373 0.343732 12 1 0 2.182533 2.368205 0.161763 13 1 0 4.164588 0.902337 -0.130736 14 1 0 -0.240279 2.666742 0.051931 15 16 0 -2.106335 -0.326833 -0.460268 16 8 0 -1.421178 1.197754 -0.606423 17 8 0 -3.125182 -0.307665 0.593730 18 1 0 -0.864783 1.596347 1.362994 19 1 0 -0.777633 -2.305906 -0.117517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4236477 0.6881564 0.5672289 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1299491768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 0.000120 0.000388 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789333802404E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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 -0.000219800 -0.000045856 -0.000037481 2 6 0.000249313 0.000014002 -0.000056120 3 6 -0.000277059 -0.000528823 -0.000167820 4 6 -0.000047753 0.000208714 0.000218897 5 6 0.000409914 0.000073055 -0.000084715 6 6 -0.000125855 0.000071764 0.000025074 7 1 0.000052143 0.000057584 -0.000012257 8 1 -0.000041044 0.000052904 0.000035907 9 1 -0.000007749 0.000032580 0.000035332 10 6 -0.000116507 0.000078699 -0.000170560 11 6 -0.000389773 -0.000185307 -0.000155461 12 1 0.000024444 0.000025533 0.000003537 13 1 -0.000034504 -0.000038720 0.000010076 14 1 0.000104766 -0.000051581 0.000065148 15 16 0.000308444 0.000092513 0.000689462 16 8 -0.000335523 0.000174920 -0.000113820 17 8 0.000072148 0.000079420 -0.000497246 18 1 0.000186983 -0.000047859 0.000058507 19 1 0.000187413 -0.000063541 0.000153541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689462 RMS 0.000196046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000803659 RMS 0.000168660 Search for a local minimum. Step number 18 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 DE= -1.53D-05 DEPred=-1.37D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 4.2426D-01 7.1633D-02 Trust test= 1.12D+00 RLast= 2.39D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00648 0.01335 0.01628 0.01740 0.02028 Eigenvalues --- 0.02085 0.02097 0.02113 0.02119 0.02137 Eigenvalues --- 0.02284 0.04883 0.06021 0.07408 0.10227 Eigenvalues --- 0.11063 0.11597 0.14002 0.15994 0.16000 Eigenvalues --- 0.16005 0.16130 0.16740 0.17789 0.21999 Eigenvalues --- 0.22667 0.23963 0.24666 0.27170 0.28371 Eigenvalues --- 0.31963 0.32358 0.32925 0.33072 0.33404 Eigenvalues --- 0.34883 0.34930 0.34991 0.35012 0.36190 Eigenvalues --- 0.39045 0.42056 0.44087 0.44939 0.46024 Eigenvalues --- 0.46386 0.50373 0.72538 0.99631 1.26656 Eigenvalues --- 11.12393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-4.44477766D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13489 -0.02311 -0.11178 Iteration 1 RMS(Cart)= 0.00988411 RMS(Int)= 0.00004947 Iteration 2 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00022 0.00010 -0.00017 -0.00008 2.63717 R2 2.64471 -0.00003 0.00016 0.00015 0.00032 2.64502 R3 2.05850 -0.00007 0.00002 -0.00022 -0.00020 2.05830 R4 2.65696 0.00000 0.00005 0.00005 0.00011 2.65707 R5 2.05692 -0.00003 0.00009 0.00006 0.00015 2.05707 R6 2.66040 0.00045 -0.00059 0.00002 -0.00057 2.65984 R7 2.80524 -0.00014 -0.00035 0.00054 0.00019 2.80543 R8 2.64751 0.00029 -0.00014 0.00054 0.00040 2.64791 R9 2.83842 0.00008 -0.00075 -0.00012 -0.00087 2.83755 R10 2.63814 -0.00020 0.00003 -0.00016 -0.00013 2.63801 R11 2.05889 0.00003 0.00004 0.00021 0.00025 2.05915 R12 2.05689 -0.00005 0.00002 -0.00012 -0.00011 2.05678 R13 2.10389 -0.00003 -0.00023 -0.00024 -0.00047 2.10341 R14 2.09044 -0.00001 0.00001 0.00017 0.00018 2.09062 R15 2.09549 -0.00005 0.00006 0.00034 0.00040 2.09588 R16 2.70806 -0.00018 0.00044 0.00016 0.00060 2.70866 R17 2.09238 -0.00002 -0.00010 -0.00002 -0.00012 2.09226 R18 3.17067 -0.00030 0.00073 0.00319 0.00392 3.17459 R19 2.77045 -0.00041 -0.00022 -0.00130 -0.00152 2.76893 A1 2.09729 0.00014 -0.00012 0.00037 0.00025 2.09754 A2 2.09245 -0.00005 0.00004 -0.00018 -0.00015 2.09230 A3 2.09345 -0.00009 0.00009 -0.00019 -0.00010 2.09335 A4 2.10112 0.00002 -0.00004 -0.00036 -0.00040 2.10072 A5 2.08886 0.00001 0.00006 0.00023 0.00029 2.08915 A6 2.09317 -0.00003 -0.00002 0.00013 0.00011 2.09328 A7 2.08129 -0.00011 0.00012 0.00004 0.00016 2.08145 A8 2.08928 -0.00007 0.00031 0.00130 0.00161 2.09089 A9 2.11216 0.00017 -0.00040 -0.00138 -0.00178 2.11038 A10 2.09469 -0.00005 0.00006 0.00037 0.00043 2.09512 A11 2.08596 0.00009 -0.00016 -0.00203 -0.00220 2.08376 A12 2.10193 -0.00005 0.00013 0.00163 0.00176 2.10369 A13 2.09993 -0.00008 0.00005 -0.00060 -0.00055 2.09939 A14 2.09254 0.00006 -0.00017 0.00027 0.00010 2.09264 A15 2.09071 0.00002 0.00012 0.00032 0.00045 2.09116 A16 2.09185 0.00007 -0.00007 0.00018 0.00011 2.09196 A17 2.09593 -0.00006 0.00007 -0.00013 -0.00006 2.09587 A18 2.09539 -0.00001 0.00000 -0.00005 -0.00005 2.09535 A19 1.91508 -0.00012 0.00047 -0.00048 -0.00001 1.91507 A20 1.95869 -0.00026 0.00050 -0.00102 -0.00052 1.95817 A21 1.83065 0.00003 0.00024 -0.00092 -0.00068 1.82997 A22 1.97824 -0.00009 0.00030 0.00051 0.00080 1.97905 A23 1.90073 -0.00016 -0.00034 -0.00087 -0.00121 1.89952 A24 1.96675 -0.00010 0.00074 -0.00128 -0.00054 1.96621 A25 1.79372 0.00013 -0.00033 0.00018 -0.00014 1.79358 A26 1.90222 0.00004 0.00025 0.00042 0.00068 1.90290 A27 1.91386 0.00021 -0.00078 0.00122 0.00044 1.91430 A28 1.91191 -0.00004 0.00149 0.00124 0.00273 1.91464 A29 2.08072 -0.00080 0.00027 -0.00143 -0.00116 2.07955 D1 -0.00457 0.00001 -0.00022 -0.00007 -0.00029 -0.00486 D2 -3.13790 0.00002 -0.00040 0.00011 -0.00029 -3.13819 D3 3.13622 -0.00001 -0.00005 -0.00053 -0.00058 3.13563 D4 0.00289 0.00000 -0.00023 -0.00036 -0.00059 0.00231 D5 -0.01100 0.00000 -0.00001 0.00025 0.00024 -0.01076 D6 3.13663 -0.00001 -0.00016 -0.00040 -0.00056 3.13607 D7 3.13140 0.00003 -0.00018 0.00072 0.00054 3.13194 D8 -0.00416 0.00001 -0.00033 0.00007 -0.00026 -0.00442 D9 0.01797 -0.00004 0.00050 -0.00070 -0.00021 0.01776 D10 -3.09173 0.00002 -0.00021 0.00061 0.00040 -3.09133 D11 -3.13191 -0.00005 0.00068 -0.00088 -0.00020 -3.13211 D12 0.04157 0.00001 -0.00003 0.00043 0.00041 0.04198 D13 -0.01594 0.00004 -0.00055 0.00128 0.00074 -0.01520 D14 3.08855 0.00004 0.00015 0.00042 0.00057 3.08912 D15 3.09333 -0.00002 0.00018 0.00000 0.00019 3.09352 D16 -0.08537 -0.00002 0.00088 -0.00086 0.00002 -0.08535 D17 1.64060 -0.00001 0.00245 0.01036 0.01282 1.65342 D18 -0.38732 0.00019 0.00156 0.01241 0.01397 -0.37334 D19 -1.46852 0.00005 0.00172 0.01167 0.01340 -1.45512 D20 2.78674 0.00025 0.00083 0.01372 0.01456 2.80130 D21 0.00056 -0.00002 0.00032 -0.00111 -0.00079 -0.00023 D22 3.13971 -0.00001 0.00022 -0.00090 -0.00067 3.13904 D23 -3.10358 -0.00002 -0.00038 -0.00016 -0.00054 -3.10412 D24 0.03557 0.00000 -0.00047 0.00005 -0.00042 0.03515 D25 -2.80316 -0.00004 -0.00143 -0.00671 -0.00814 -2.81130 D26 -0.81830 -0.00002 -0.00187 -0.00674 -0.00861 -0.82692 D27 1.30935 0.00006 -0.00260 -0.00666 -0.00926 1.30009 D28 0.30117 -0.00004 -0.00073 -0.00761 -0.00834 0.29283 D29 2.28603 -0.00003 -0.00117 -0.00764 -0.00881 2.27721 D30 -1.86951 0.00006 -0.00190 -0.00755 -0.00946 -1.87897 D31 0.01299 0.00000 -0.00004 0.00033 0.00030 0.01328 D32 -3.13463 0.00002 0.00011 0.00099 0.00110 -3.13354 D33 -3.12617 -0.00002 0.00006 0.00012 0.00018 -3.12599 D34 0.00939 0.00000 0.00021 0.00078 0.00098 0.01037 D35 1.12292 0.00008 0.00005 0.00064 0.00068 1.12361 D36 -3.05763 -0.00003 0.00006 0.00092 0.00098 -3.05665 D37 -1.03650 0.00017 -0.00015 0.00201 0.00187 -1.03464 D38 1.36960 0.00080 0.00192 0.01150 0.01342 1.38303 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.050262 0.001800 NO RMS Displacement 0.009891 0.001200 NO Predicted change in Energy=-9.481529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956225 -0.931957 -0.161956 2 6 0 1.679335 -1.485710 -0.059935 3 6 0 0.558066 -0.657459 0.123804 4 6 0 0.735470 0.737627 0.182042 5 6 0 2.020361 1.286420 0.075790 6 6 0 3.129711 0.454956 -0.087797 7 1 0 -1.015482 -1.369364 1.378976 8 1 0 3.819956 -1.581313 -0.298628 9 1 0 1.553769 -2.565573 -0.115465 10 6 0 -0.786473 -1.263166 0.294899 11 6 0 -0.466405 1.628608 0.309930 12 1 0 2.154777 2.366895 0.118782 13 1 0 4.126839 0.884829 -0.162391 14 1 0 -0.268105 2.680063 0.018025 15 16 0 -2.145764 -0.307673 -0.498145 16 8 0 -1.452417 1.215442 -0.644842 17 8 0 -3.182305 -0.280905 0.537151 18 1 0 -0.902818 1.612608 1.327344 19 1 0 -0.835360 -2.292583 -0.107382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395529 0.000000 3 C 2.430674 1.406060 0.000000 4 C 2.799571 2.427481 1.407526 0.000000 5 C 2.419413 2.796324 2.432956 1.401216 0.000000 6 C 1.399687 2.422922 2.809910 2.425923 1.395976 7 H 4.282552 3.057129 2.135022 2.989632 4.238847 8 H 1.089208 2.156009 3.416413 3.888776 3.406262 9 H 2.153543 1.088555 2.165542 3.416029 3.884860 10 C 3.784997 2.501128 1.484567 2.516391 3.798251 11 C 4.300415 3.799997 2.512028 1.501568 2.521095 12 H 3.406400 3.885944 3.419975 2.161700 1.089653 13 H 2.161261 3.408846 3.898294 3.411991 2.157604 14 H 4.845141 4.599160 3.439884 2.192515 2.680048 15 S 5.151024 4.026311 2.796403 3.139557 4.497458 16 O 4.927538 4.176866 2.853177 2.387236 3.547469 17 O 6.212421 5.044166 3.781934 4.063554 5.453173 18 H 4.856443 4.265165 2.955655 2.182040 3.196523 19 H 4.028697 2.641398 2.160721 3.425412 4.582352 6 7 8 9 10 6 C 0.000000 7 H 4.760482 0.000000 8 H 2.160389 5.122571 0.000000 9 H 3.407044 3.203953 2.477483 0.000000 10 C 4.293587 1.113079 4.655392 2.709500 0.000000 11 C 3.803643 3.229889 5.389511 4.674742 2.909472 12 H 2.156081 5.059473 4.305276 4.974467 4.675394 13 H 1.088403 5.822428 2.488894 4.304436 5.381787 14 H 4.062936 4.336891 5.913699 5.554615 3.986781 15 S 5.346084 2.434812 6.103424 4.350988 1.841075 16 O 4.678091 3.311793 5.978263 4.859369 2.733147 17 O 6.385420 2.566814 7.170861 5.298680 2.600680 18 H 4.427648 2.984547 5.928702 5.057046 3.057705 19 H 4.824016 1.758987 4.713220 2.404688 1.106309 11 12 13 14 15 11 C 0.000000 12 H 2.729872 0.000000 13 H 4.676985 2.482863 0.000000 14 H 1.109094 2.445114 4.750889 0.000000 15 S 2.687455 5.101820 6.393774 3.566315 0.000000 16 O 1.433359 3.862747 5.609828 1.996774 1.679919 17 O 3.327759 5.972464 7.434506 4.186811 1.465255 18 H 1.107177 3.373197 5.295887 1.804615 2.926568 19 H 3.960557 5.541011 5.892571 5.006467 2.410336 16 17 18 19 16 O 0.000000 17 O 2.574621 0.000000 18 H 2.085502 3.066897 0.000000 19 H 3.602202 3.157597 4.160950 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.004070 -0.925308 -0.149675 2 6 0 1.730513 -1.486551 -0.046913 3 6 0 0.605547 -0.665582 0.146649 4 6 0 0.775765 0.729990 0.213982 5 6 0 2.057332 1.286344 0.106926 6 6 0 3.170470 0.461960 -0.066463 7 1 0 -0.959618 -1.394578 1.402492 8 1 0 3.870726 -1.569087 -0.293993 9 1 0 1.610471 -2.566654 -0.109525 10 6 0 -0.735129 -1.279619 0.318364 11 6 0 -0.430343 1.613645 0.352424 12 1 0 2.186175 2.367195 0.156974 13 1 0 4.165027 0.897646 -0.141653 14 1 0 -0.238684 2.668148 0.067151 15 16 0 -2.102349 -0.325882 -0.463081 16 8 0 -1.417626 1.201889 -0.601644 17 8 0 -3.135235 -0.311842 0.576111 18 1 0 -0.862952 1.588239 1.371269 19 1 0 -0.780026 -2.306456 -0.090914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4247628 0.6880649 0.5671536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1143181526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000217 0.000376 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789449850043E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000252965 0.000006701 -0.000020687 2 6 0.000178479 0.000013357 -0.000068632 3 6 -0.000198713 -0.000835745 -0.000114191 4 6 0.000334533 0.000383512 0.000204524 5 6 0.000226482 0.000037158 -0.000066159 6 6 -0.000161409 0.000022425 0.000072110 7 1 -0.000038338 0.000034257 0.000036077 8 1 0.000011485 0.000029992 0.000012653 9 1 0.000002564 0.000086922 0.000038552 10 6 0.000231729 0.000028681 -0.000112034 11 6 -0.000674934 0.000113102 -0.000386936 12 1 0.000007627 -0.000067654 0.000006272 13 1 -0.000004773 -0.000035795 -0.000027276 14 1 0.000098747 -0.000166884 0.000133833 15 16 0.000754647 0.000416162 -0.000119922 16 8 -0.000598260 -0.000393065 0.000334032 17 8 -0.000073207 0.000221969 -0.000069325 18 1 0.000151315 0.000056373 0.000039543 19 1 0.000004991 0.000048534 0.000107566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835745 RMS 0.000247282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876341 RMS 0.000166342 Search for a local minimum. Step number 19 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 DE= -1.16D-05 DEPred=-9.48D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 4.2426D-01 1.1436D-01 Trust test= 1.22D+00 RLast= 3.81D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00454 0.01280 0.01448 0.01720 0.02032 Eigenvalues --- 0.02085 0.02094 0.02117 0.02121 0.02140 Eigenvalues --- 0.02254 0.04810 0.06255 0.07326 0.10068 Eigenvalues --- 0.11410 0.11691 0.13684 0.15997 0.16000 Eigenvalues --- 0.16020 0.16128 0.17248 0.18250 0.22001 Eigenvalues --- 0.22624 0.24013 0.24659 0.27498 0.28500 Eigenvalues --- 0.32339 0.32812 0.32838 0.33332 0.34244 Eigenvalues --- 0.34893 0.34924 0.34999 0.35012 0.36252 Eigenvalues --- 0.41529 0.43870 0.44446 0.45842 0.46039 Eigenvalues --- 0.50022 0.57570 0.73024 0.97974 1.09657 Eigenvalues --- 10.83419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-3.80492786D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45423 -0.33066 -0.16278 0.03921 Iteration 1 RMS(Cart)= 0.01077467 RMS(Int)= 0.00006073 Iteration 2 RMS(Cart)= 0.00006347 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63717 -0.00022 -0.00005 -0.00042 -0.00047 2.63670 R2 2.64502 -0.00005 0.00015 0.00010 0.00025 2.64527 R3 2.05830 -0.00001 -0.00011 0.00000 -0.00012 2.05819 R4 2.65707 -0.00009 0.00014 -0.00011 0.00003 2.65709 R5 2.05707 -0.00009 0.00009 -0.00013 -0.00004 2.05703 R6 2.65984 0.00064 -0.00007 0.00048 0.00041 2.66025 R7 2.80543 -0.00022 0.00027 -0.00098 -0.00070 2.80472 R8 2.64791 0.00006 0.00027 0.00000 0.00027 2.64818 R9 2.83755 0.00041 -0.00035 0.00094 0.00059 2.83814 R10 2.63801 -0.00016 -0.00005 -0.00031 -0.00037 2.63765 R11 2.05915 -0.00007 0.00015 -0.00014 0.00001 2.05915 R12 2.05678 -0.00002 -0.00006 -0.00002 -0.00009 2.05670 R13 2.10341 0.00004 -0.00020 -0.00012 -0.00031 2.10310 R14 2.09062 -0.00008 0.00011 -0.00028 -0.00017 2.09045 R15 2.09588 -0.00018 0.00016 -0.00048 -0.00032 2.09556 R16 2.70866 -0.00022 0.00026 -0.00095 -0.00068 2.70797 R17 2.09226 -0.00002 -0.00008 -0.00026 -0.00034 2.09192 R18 3.17459 -0.00088 0.00201 0.00005 0.00207 3.17665 R19 2.76893 0.00001 -0.00078 -0.00049 -0.00127 2.76766 A1 2.09754 0.00013 0.00013 0.00018 0.00031 2.09784 A2 2.09230 -0.00003 -0.00008 0.00012 0.00004 2.09233 A3 2.09335 -0.00010 -0.00005 -0.00029 -0.00034 2.09301 A4 2.10072 -0.00003 -0.00018 -0.00040 -0.00058 2.10015 A5 2.08915 0.00002 0.00012 0.00035 0.00046 2.08962 A6 2.09328 0.00000 0.00006 0.00005 0.00011 2.09339 A7 2.08145 -0.00005 0.00006 0.00040 0.00046 2.08191 A8 2.09089 0.00009 0.00068 0.00153 0.00220 2.09309 A9 2.11038 -0.00004 -0.00073 -0.00189 -0.00262 2.10776 A10 2.09512 -0.00009 0.00014 -0.00025 -0.00011 2.09502 A11 2.08376 0.00003 -0.00083 -0.00043 -0.00127 2.08250 A12 2.10369 0.00006 0.00065 0.00066 0.00130 2.10500 A13 2.09939 -0.00006 -0.00023 -0.00021 -0.00044 2.09895 A14 2.09264 0.00005 0.00002 -0.00005 -0.00003 2.09261 A15 2.09116 0.00002 0.00021 0.00026 0.00047 2.09163 A16 2.09196 0.00011 0.00008 0.00028 0.00036 2.09232 A17 2.09587 -0.00009 -0.00004 -0.00036 -0.00041 2.09546 A18 2.09535 -0.00002 -0.00003 0.00008 0.00005 2.09539 A19 1.91507 0.00001 -0.00011 0.00171 0.00160 1.91666 A20 1.95817 0.00003 -0.00022 0.00225 0.00204 1.96021 A21 1.82997 -0.00003 -0.00043 0.00044 0.00001 1.82998 A22 1.97905 -0.00005 0.00017 -0.00080 -0.00063 1.97842 A23 1.89952 -0.00007 -0.00031 0.00056 0.00024 1.89977 A24 1.96621 -0.00012 -0.00032 0.00029 -0.00003 1.96618 A25 1.79358 0.00009 -0.00018 0.00034 0.00016 1.79374 A26 1.90290 -0.00001 0.00036 -0.00047 -0.00010 1.90279 A27 1.91430 0.00019 0.00030 0.00011 0.00041 1.91471 A28 1.91464 -0.00053 0.00146 0.00010 0.00156 1.91620 A29 2.07955 -0.00032 -0.00017 -0.00033 -0.00050 2.07906 D1 -0.00486 0.00002 -0.00043 0.00007 -0.00036 -0.00522 D2 -3.13819 0.00003 -0.00046 0.00015 -0.00031 -3.13849 D3 3.13563 0.00000 -0.00028 -0.00020 -0.00048 3.13515 D4 0.00231 0.00001 -0.00031 -0.00012 -0.00043 0.00187 D5 -0.01076 -0.00001 0.00022 -0.00028 -0.00006 -0.01082 D6 3.13607 0.00000 0.00001 0.00027 0.00029 3.13636 D7 3.13194 0.00001 0.00007 -0.00001 0.00006 3.13200 D8 -0.00442 0.00002 -0.00013 0.00055 0.00041 -0.00401 D9 0.01776 -0.00001 0.00005 0.00006 0.00011 0.01787 D10 -3.09133 0.00003 -0.00020 -0.00110 -0.00131 -3.09264 D11 -3.13211 -0.00003 0.00008 -0.00002 0.00006 -3.13205 D12 0.04198 0.00001 -0.00018 -0.00118 -0.00136 0.04062 D13 -0.01520 0.00000 0.00053 0.00003 0.00056 -0.01465 D14 3.08912 0.00000 -0.00076 -0.00070 -0.00145 3.08766 D15 3.09352 -0.00004 0.00082 0.00127 0.00208 3.09560 D16 -0.08535 -0.00005 -0.00047 0.00054 0.00007 -0.08528 D17 1.65342 0.00004 0.00603 0.00979 0.01582 1.66924 D18 -0.37334 0.00004 0.00676 0.00681 0.01357 -0.35977 D19 -1.45512 0.00008 0.00575 0.00857 0.01432 -1.44080 D20 2.80130 0.00009 0.00648 0.00559 0.01207 2.81337 D21 -0.00023 0.00001 -0.00074 -0.00024 -0.00099 -0.00122 D22 3.13904 0.00000 -0.00087 -0.00027 -0.00114 3.13790 D23 -3.10412 0.00001 0.00059 0.00051 0.00111 -3.10301 D24 0.03515 0.00001 0.00047 0.00049 0.00096 0.03611 D25 -2.81130 -0.00010 -0.00302 -0.00467 -0.00769 -2.81899 D26 -0.82692 -0.00006 -0.00334 -0.00436 -0.00770 -0.83461 D27 1.30009 0.00005 -0.00339 -0.00363 -0.00702 1.29307 D28 0.29283 -0.00011 -0.00432 -0.00542 -0.00974 0.28309 D29 2.27721 -0.00007 -0.00464 -0.00511 -0.00975 2.26746 D30 -1.87897 0.00004 -0.00470 -0.00438 -0.00908 -1.88804 D31 0.01328 0.00000 0.00037 0.00037 0.00074 0.01402 D32 -3.13354 -0.00001 0.00057 -0.00019 0.00038 -3.13316 D33 -3.12599 0.00000 0.00049 0.00039 0.00088 -3.12510 D34 0.01037 -0.00001 0.00070 -0.00016 0.00053 0.01090 D35 1.12361 -0.00012 -0.00060 -0.00412 -0.00472 1.11888 D36 -3.05665 -0.00016 -0.00065 -0.00460 -0.00525 -3.06191 D37 -1.03464 -0.00005 -0.00020 -0.00492 -0.00512 -1.03975 D38 1.38303 0.00040 0.00713 0.01071 0.01784 1.40086 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.057948 0.001800 NO RMS Displacement 0.010785 0.001200 NO Predicted change in Energy=-6.854307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955956 -0.932216 -0.166423 2 6 0 1.679834 -1.486285 -0.059989 3 6 0 0.559469 -0.657769 0.128129 4 6 0 0.736857 0.737548 0.186105 5 6 0 2.021356 1.286565 0.074537 6 6 0 3.129692 0.454830 -0.092850 7 1 0 -1.020195 -1.352264 1.386581 8 1 0 3.819400 -1.581228 -0.306017 9 1 0 1.553892 -2.566090 -0.115358 10 6 0 -0.785808 -1.259965 0.302551 11 6 0 -0.466218 1.627022 0.316841 12 1 0 2.155694 2.367103 0.116257 13 1 0 4.126647 0.884315 -0.171251 14 1 0 -0.267371 2.680123 0.031972 15 16 0 -2.137426 -0.308600 -0.510397 16 8 0 -1.449647 1.219574 -0.642499 17 8 0 -3.191308 -0.291841 0.506487 18 1 0 -0.904508 1.604761 1.333132 19 1 0 -0.836933 -2.293836 -0.087604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395281 0.000000 3 C 2.430068 1.406074 0.000000 4 C 2.799427 2.428003 1.407742 0.000000 5 C 2.419613 2.797040 2.433191 1.401359 0.000000 6 C 1.399819 2.423035 2.809405 2.425574 1.395783 7 H 4.289294 3.066053 2.135735 2.982564 4.235081 8 H 1.089145 2.155756 3.415905 3.888570 3.406173 9 H 2.153587 1.088534 2.165607 3.416497 3.885554 10 C 3.785255 2.502408 1.484195 2.514384 3.796969 11 C 4.300525 3.800029 2.511557 1.501880 2.522429 12 H 3.406733 3.886657 3.420223 2.161811 1.089656 13 H 2.161093 3.408668 3.897744 3.411733 2.157421 14 H 4.845430 4.599894 3.440122 2.192220 2.679942 15 S 5.142933 4.020110 2.793364 3.137043 4.492457 16 O 4.926073 4.177876 2.855667 2.387411 3.544925 17 O 6.217053 5.047338 3.787531 4.073422 5.463498 18 H 4.856758 4.263118 2.952000 2.182157 3.200936 19 H 4.030662 2.643297 2.161757 3.426517 4.584253 6 7 8 9 10 6 C 0.000000 7 H 4.761919 0.000000 8 H 2.160248 5.132152 0.000000 9 H 3.407288 3.217937 2.477666 0.000000 10 C 4.292786 1.112914 4.656340 2.711975 0.000000 11 C 3.804268 3.213624 5.389558 4.674380 2.904658 12 H 2.156197 5.053087 4.305293 4.975159 4.673624 13 H 1.088358 5.824011 2.488265 4.304357 5.380952 14 H 4.062949 4.319938 5.913971 5.555310 3.983251 15 S 5.338512 2.436383 6.094680 4.344899 1.841970 16 O 4.675179 3.303929 5.976669 4.861109 2.735309 17 O 6.393103 2.571535 7.174448 5.298663 2.601016 18 H 4.430636 2.959770 5.928966 5.053499 3.046776 19 H 4.825900 1.758796 4.715607 2.406437 1.106220 11 12 13 14 15 11 C 0.000000 12 H 2.731735 0.000000 13 H 4.678061 2.483139 0.000000 14 H 1.108924 2.444654 4.751171 0.000000 15 S 2.687730 5.097348 6.385662 3.567034 0.000000 16 O 1.432997 3.858888 5.606205 1.996470 1.681013 17 O 3.338281 5.984371 7.442791 4.196087 1.464582 18 H 1.106996 3.380353 5.300447 1.804263 2.929101 19 H 3.959057 5.542718 5.894469 5.007891 2.410643 16 17 18 19 16 O 0.000000 17 O 2.576417 0.000000 18 H 2.085344 3.083812 0.000000 19 H 3.609346 3.147063 4.149953 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001456 -0.927774 -0.155377 2 6 0 1.728402 -1.488083 -0.044941 3 6 0 0.605492 -0.665621 0.154237 4 6 0 0.777074 0.730113 0.219222 5 6 0 2.058498 1.285436 0.103576 6 6 0 3.169512 0.459584 -0.074822 7 1 0 -0.963963 -1.374280 1.417558 8 1 0 3.866938 -1.572151 -0.303555 9 1 0 1.606893 -2.568101 -0.105798 10 6 0 -0.736120 -1.274750 0.332773 11 6 0 -0.429137 1.613494 0.361836 12 1 0 2.188323 2.366302 0.150741 13 1 0 4.164112 0.893916 -0.156369 14 1 0 -0.236532 2.669076 0.081902 15 16 0 -2.096480 -0.324743 -0.467075 16 8 0 -1.416178 1.207189 -0.594273 17 8 0 -3.144656 -0.318460 0.555807 18 1 0 -0.861569 1.583485 1.380434 19 1 0 -0.784910 -2.306590 -0.063017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242581 0.6882894 0.5672197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0984825303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000227 0.000227 0.000242 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789540811384E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000071927 0.000100864 -0.000002541 2 6 -0.000089604 0.000027692 0.000000216 3 6 -0.000115502 -0.000655408 -0.000108872 4 6 0.000337259 0.000299333 0.000079377 5 6 -0.000085864 0.000045168 0.000012160 6 6 -0.000050834 -0.000071602 0.000031729 7 1 -0.000038929 0.000029375 -0.000002629 8 1 0.000051084 -0.000001287 -0.000006152 9 1 -0.000005988 0.000085237 0.000038506 10 6 0.000028861 0.000163622 -0.000261953 11 6 -0.000313336 0.000176785 -0.000304188 12 1 0.000016761 -0.000080937 0.000022466 13 1 0.000029909 -0.000011009 -0.000028141 14 1 0.000095089 -0.000050681 0.000122118 15 16 0.001025742 0.000400476 -0.000477171 16 8 -0.000719926 -0.000874145 0.000414135 17 8 -0.000302092 0.000318240 0.000242152 18 1 0.000125461 0.000048839 0.000088709 19 1 0.000083836 0.000049435 0.000140079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025742 RMS 0.000273859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000967917 RMS 0.000186308 Search for a local minimum. Step number 20 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 DE= -9.10D-06 DEPred=-6.85D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 4.2426D-01 1.2267D-01 Trust test= 1.33D+00 RLast= 4.09D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 0 Eigenvalues --- 0.00339 0.01246 0.01506 0.01715 0.02029 Eigenvalues --- 0.02085 0.02093 0.02116 0.02120 0.02140 Eigenvalues --- 0.02256 0.04921 0.06272 0.07201 0.10016 Eigenvalues --- 0.11628 0.11689 0.13640 0.15998 0.16000 Eigenvalues --- 0.16007 0.16123 0.17546 0.19026 0.22001 Eigenvalues --- 0.22577 0.24274 0.24620 0.27233 0.28355 Eigenvalues --- 0.32342 0.32744 0.32908 0.33296 0.33773 Eigenvalues --- 0.34898 0.34941 0.35009 0.35087 0.36369 Eigenvalues --- 0.41573 0.43179 0.44419 0.46064 0.46618 Eigenvalues --- 0.50749 0.56154 0.73128 0.99885 1.07675 Eigenvalues --- 10.83779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.73189953D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58404 -0.51579 -0.27352 0.13489 0.07038 Iteration 1 RMS(Cart)= 0.00873175 RMS(Int)= 0.00003842 Iteration 2 RMS(Cart)= 0.00003995 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63670 0.00001 -0.00035 0.00024 -0.00011 2.63659 R2 2.64527 -0.00004 0.00002 0.00011 0.00013 2.64540 R3 2.05819 0.00004 -0.00008 0.00016 0.00008 2.05826 R4 2.65709 -0.00019 -0.00009 -0.00012 -0.00021 2.65689 R5 2.05703 -0.00009 -0.00011 -0.00007 -0.00018 2.05686 R6 2.66025 0.00027 0.00059 0.00015 0.00074 2.66099 R7 2.80472 -0.00018 -0.00022 -0.00056 -0.00078 2.80394 R8 2.64818 -0.00013 0.00025 -0.00041 -0.00017 2.64802 R9 2.83814 0.00009 0.00091 -0.00084 0.00007 2.83821 R10 2.63765 0.00000 -0.00025 0.00015 -0.00010 2.63755 R11 2.05915 -0.00008 -0.00004 -0.00012 -0.00016 2.05899 R12 2.05670 0.00003 -0.00006 0.00011 0.00005 2.05675 R13 2.10310 0.00000 -0.00002 -0.00008 -0.00010 2.10300 R14 2.09045 -0.00010 -0.00012 -0.00029 -0.00041 2.09004 R15 2.09556 -0.00006 -0.00020 -0.00028 -0.00048 2.09508 R16 2.70797 -0.00008 -0.00074 0.00046 -0.00028 2.70769 R17 2.09192 0.00003 -0.00010 -0.00020 -0.00030 2.09162 R18 3.17665 -0.00097 0.00067 -0.00122 -0.00056 3.17610 R19 2.76766 0.00039 -0.00059 0.00007 -0.00052 2.76714 A1 2.09784 0.00006 0.00029 -0.00003 0.00026 2.09810 A2 2.09233 0.00000 -0.00001 0.00019 0.00018 2.09251 A3 2.09301 -0.00006 -0.00028 -0.00016 -0.00044 2.09257 A4 2.10015 -0.00004 -0.00033 -0.00011 -0.00044 2.09971 A5 2.08962 0.00004 0.00025 0.00022 0.00047 2.09009 A6 2.09339 0.00000 0.00008 -0.00012 -0.00003 2.09336 A7 2.08191 -0.00003 0.00018 0.00004 0.00022 2.08212 A8 2.09309 0.00022 0.00116 0.00080 0.00197 2.09506 A9 2.10776 -0.00019 -0.00135 -0.00082 -0.00217 2.10559 A10 2.09502 0.00006 -0.00005 0.00014 0.00009 2.09511 A11 2.08250 -0.00035 -0.00086 -0.00033 -0.00119 2.08130 A12 2.10500 0.00029 0.00087 0.00018 0.00105 2.10605 A13 2.09895 -0.00009 -0.00035 -0.00006 -0.00041 2.09854 A14 2.09261 0.00007 0.00016 -0.00005 0.00010 2.09271 A15 2.09163 0.00002 0.00019 0.00011 0.00030 2.09193 A16 2.09232 0.00004 0.00026 0.00003 0.00028 2.09261 A17 2.09546 -0.00004 -0.00029 -0.00014 -0.00043 2.09503 A18 2.09539 0.00001 0.00003 0.00011 0.00014 2.09554 A19 1.91666 0.00004 0.00060 0.00009 0.00068 1.91735 A20 1.96021 -0.00011 0.00070 0.00004 0.00074 1.96095 A21 1.82998 -0.00002 -0.00016 -0.00063 -0.00079 1.82919 A22 1.97842 0.00006 -0.00044 -0.00023 -0.00067 1.97775 A23 1.89977 -0.00040 0.00019 -0.00025 -0.00006 1.89971 A24 1.96618 -0.00006 -0.00065 -0.00004 -0.00069 1.96549 A25 1.79374 0.00033 0.00045 0.00061 0.00106 1.79480 A26 1.90279 -0.00005 -0.00028 -0.00006 -0.00034 1.90246 A27 1.91471 0.00015 0.00088 0.00003 0.00091 1.91562 A28 1.91620 -0.00082 -0.00037 -0.00076 -0.00113 1.91507 A29 2.07906 -0.00030 -0.00086 0.00151 0.00066 2.07971 D1 -0.00522 0.00001 0.00017 -0.00001 0.00016 -0.00506 D2 -3.13849 -0.00001 0.00038 -0.00010 0.00028 -3.13821 D3 3.13515 0.00002 -0.00026 0.00039 0.00013 3.13528 D4 0.00187 0.00000 -0.00006 0.00031 0.00025 0.00212 D5 -0.01082 0.00002 -0.00009 0.00027 0.00018 -0.01064 D6 3.13636 0.00001 0.00008 0.00032 0.00040 3.13676 D7 3.13200 0.00001 0.00035 -0.00014 0.00021 3.13221 D8 -0.00401 0.00000 0.00052 -0.00009 0.00043 -0.00358 D9 0.01787 -0.00005 -0.00049 -0.00011 -0.00060 0.01728 D10 -3.09264 -0.00006 -0.00028 -0.00066 -0.00094 -3.09358 D11 -3.13205 -0.00003 -0.00069 -0.00002 -0.00072 -3.13277 D12 0.04062 -0.00004 -0.00049 -0.00058 -0.00106 0.03956 D13 -0.01465 0.00006 0.00072 -0.00003 0.00069 -0.01396 D14 3.08766 0.00007 -0.00023 -0.00034 -0.00057 3.08710 D15 3.09560 0.00008 0.00055 0.00056 0.00111 3.09671 D16 -0.08528 0.00009 -0.00039 0.00025 -0.00014 -0.08543 D17 1.66924 0.00006 0.00782 0.00578 0.01360 1.68284 D18 -0.35977 0.00013 0.00722 0.00648 0.01370 -0.34608 D19 -1.44080 0.00004 0.00800 0.00520 0.01321 -1.42759 D20 2.81337 0.00011 0.00740 0.00590 0.01331 2.82667 D21 -0.00122 -0.00003 -0.00064 0.00029 -0.00035 -0.00157 D22 3.13790 -0.00001 -0.00051 0.00013 -0.00038 3.13752 D23 -3.10301 -0.00003 0.00035 0.00061 0.00097 -3.10204 D24 0.03611 0.00000 0.00048 0.00046 0.00095 0.03705 D25 -2.81899 0.00000 -0.00427 -0.00194 -0.00621 -2.82520 D26 -0.83461 0.00020 -0.00385 -0.00147 -0.00532 -0.83994 D27 1.29307 0.00007 -0.00302 -0.00164 -0.00466 1.28840 D28 0.28309 0.00001 -0.00524 -0.00226 -0.00750 0.27559 D29 2.26746 0.00021 -0.00482 -0.00179 -0.00661 2.26085 D30 -1.88804 0.00007 -0.00399 -0.00196 -0.00595 -1.89399 D31 0.01402 0.00000 0.00032 -0.00041 -0.00009 0.01393 D32 -3.13316 0.00000 0.00015 -0.00046 -0.00031 -3.13346 D33 -3.12510 -0.00003 0.00019 -0.00025 -0.00006 -3.12517 D34 0.01090 -0.00003 0.00002 -0.00030 -0.00028 0.01062 D35 1.11888 -0.00018 -0.00211 -0.00171 -0.00382 1.11506 D36 -3.06191 -0.00011 -0.00229 -0.00177 -0.00405 -3.06596 D37 -1.03975 0.00007 -0.00200 -0.00151 -0.00351 -1.04327 D38 1.40086 0.00029 0.00892 0.00521 0.01413 1.41499 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.046385 0.001800 NO RMS Displacement 0.008738 0.001200 NO Predicted change in Energy=-4.371835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955655 -0.932281 -0.170148 2 6 0 1.680098 -1.486850 -0.060334 3 6 0 0.560352 -0.658361 0.130750 4 6 0 0.737772 0.737336 0.188980 5 6 0 2.021724 1.286678 0.073873 6 6 0 3.129409 0.454846 -0.096866 7 1 0 -1.024106 -1.337226 1.391867 8 1 0 3.819123 -1.580801 -0.312173 9 1 0 1.553969 -2.566565 -0.115203 10 6 0 -0.785426 -1.257642 0.307822 11 6 0 -0.466240 1.625237 0.322196 12 1 0 2.155998 2.367146 0.115426 13 1 0 4.126250 0.884085 -0.178367 14 1 0 -0.266948 2.679607 0.043383 15 16 0 -2.130919 -0.309422 -0.520740 16 8 0 -1.447801 1.221541 -0.640417 17 8 0 -3.198008 -0.297466 0.481941 18 1 0 -0.904980 1.597815 1.337995 19 1 0 -0.836540 -2.295932 -0.069784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395224 0.000000 3 C 2.429618 1.405965 0.000000 4 C 2.799214 2.428402 1.408133 0.000000 5 C 2.419825 2.797709 2.433520 1.401270 0.000000 6 C 1.399887 2.423226 2.809109 2.425168 1.395730 7 H 4.294458 3.073109 2.135833 2.975729 4.230728 8 H 1.089186 2.155847 3.415649 3.888397 3.406187 9 H 2.153747 1.088441 2.165412 3.416792 3.886133 10 C 3.785499 2.503375 1.483783 2.512806 3.795838 11 C 4.300310 3.799761 2.511049 1.501919 2.523143 12 H 3.406938 3.887243 3.420529 2.161726 1.089573 13 H 2.160914 3.408654 3.897476 3.411490 2.157484 14 H 4.845256 4.600121 3.440071 2.191593 2.679403 15 S 5.136546 4.015242 2.790903 3.135090 4.488378 16 O 4.924483 4.177994 2.856819 2.387276 3.542888 17 O 6.220593 5.050209 3.791945 4.080074 5.470066 18 H 4.855964 4.260647 2.948723 2.181581 3.203186 19 H 4.031174 2.643515 2.161749 3.427263 4.585346 6 7 8 9 10 6 C 0.000000 7 H 4.762305 0.000000 8 H 2.160074 5.140034 0.000000 9 H 3.407533 3.229398 2.478195 0.000000 10 C 4.292124 1.112860 4.657327 2.713854 0.000000 11 C 3.804487 3.198687 5.389382 4.673732 2.900530 12 H 2.156267 5.046260 4.305242 4.975655 4.672053 13 H 1.088384 5.824606 2.487548 4.304371 5.380329 14 H 4.062570 4.304259 5.913837 5.555467 3.980035 15 S 5.332432 2.437106 6.087931 4.340226 1.842821 16 O 4.672700 3.294994 5.975061 4.861710 2.735735 17 O 6.398218 2.575833 7.177582 5.299686 2.602461 18 H 4.431873 2.937952 5.928221 5.049780 3.037957 19 H 4.826621 1.758044 4.716499 2.406209 1.106004 11 12 13 14 15 11 C 0.000000 12 H 2.733005 0.000000 13 H 4.678764 2.483481 0.000000 14 H 1.108670 2.444072 4.751132 0.000000 15 S 2.687862 5.093759 6.379172 3.567480 0.000000 16 O 1.432849 3.856304 5.603340 1.996986 1.680720 17 O 3.344378 5.991650 7.448276 4.200763 1.464305 18 H 1.106839 3.384691 5.303021 1.803713 2.931787 19 H 3.958072 5.543815 5.895217 5.009314 2.413504 16 17 18 19 16 O 0.000000 17 O 2.574935 0.000000 18 H 2.085750 3.095625 0.000000 19 H 3.615505 3.142418 4.140989 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 2.999592 -0.929034 -0.159646 2 6 0 1.727048 -1.489082 -0.042903 3 6 0 0.605507 -0.665832 0.159932 4 6 0 0.777899 0.730290 0.222881 5 6 0 2.058819 1.285168 0.100761 6 6 0 3.168463 0.458441 -0.081655 7 1 0 -0.967007 -1.356322 1.429659 8 1 0 3.864521 -1.573536 -0.310775 9 1 0 1.604736 -2.569041 -0.101504 10 6 0 -0.736588 -1.271157 0.344251 11 6 0 -0.428561 1.612868 0.368722 12 1 0 2.189176 2.365968 0.145991 13 1 0 4.162996 0.891944 -0.168589 14 1 0 -0.235434 2.669198 0.093009 15 16 0 -2.091807 -0.324698 -0.470357 16 8 0 -1.415566 1.209440 -0.588422 17 8 0 -3.151559 -0.321236 0.540139 18 1 0 -0.859736 1.579369 1.387574 19 1 0 -0.786415 -2.308013 -0.037445 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246784 0.6885085 0.5673735 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1048317482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000165 0.000120 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789610439180E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050006 0.000170507 -0.000001214 2 6 -0.000205389 0.000071486 0.000030215 3 6 0.000053067 -0.000289707 -0.000075865 4 6 0.000335892 0.000015817 -0.000043788 5 6 -0.000190381 0.000012599 0.000043733 6 6 0.000045658 -0.000173619 0.000004770 7 1 -0.000054474 0.000009208 -0.000011648 8 1 0.000027112 -0.000016916 -0.000007385 9 1 0.000008205 0.000043620 0.000018586 10 6 -0.000169336 0.000258181 -0.000171768 11 6 -0.000065257 0.000178173 -0.000179306 12 1 0.000031472 -0.000044728 0.000021911 13 1 0.000019006 0.000009462 -0.000015642 14 1 0.000014479 0.000070357 0.000030932 15 16 0.001040190 0.000054650 -0.000520139 16 8 -0.000544035 -0.000704373 0.000363307 17 8 -0.000350952 0.000210327 0.000376546 18 1 -0.000001135 0.000039921 0.000110697 19 1 -0.000044129 0.000085034 0.000026056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040190 RMS 0.000236206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001255730 RMS 0.000312058 Search for a local minimum. Step number 21 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 DE= -6.96D-06 DEPred=-4.37D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-02 DXNew= 4.2426D-01 1.0479D-01 Trust test= 1.59D+00 RLast= 3.49D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 -1 ITU= 0 Eigenvalues --- 0.00350 0.01176 0.01447 0.01718 0.02039 Eigenvalues --- 0.02085 0.02091 0.02116 0.02121 0.02133 Eigenvalues --- 0.02279 0.04879 0.06408 0.07169 0.10092 Eigenvalues --- 0.11288 0.11660 0.13912 0.15993 0.16001 Eigenvalues --- 0.16001 0.16132 0.17830 0.18971 0.22001 Eigenvalues --- 0.22627 0.24179 0.24613 0.27738 0.28106 Eigenvalues --- 0.30095 0.32396 0.32825 0.33303 0.33726 Eigenvalues --- 0.34899 0.34947 0.35015 0.35095 0.35785 Eigenvalues --- 0.38101 0.41909 0.44362 0.46034 0.46831 Eigenvalues --- 0.46839 0.51702 0.73391 0.98585 1.11387 Eigenvalues --- 11.86064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.20334025D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45925 -0.23405 -0.54955 0.16396 0.16040 Iteration 1 RMS(Cart)= 0.00373259 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63659 0.00016 -0.00015 0.00028 0.00013 2.63672 R2 2.64540 -0.00001 -0.00005 -0.00021 -0.00026 2.64514 R3 2.05826 0.00003 0.00009 0.00002 0.00010 2.05837 R4 2.65689 -0.00023 -0.00023 -0.00017 -0.00040 2.65649 R5 2.05686 -0.00005 -0.00019 0.00002 -0.00017 2.05668 R6 2.66099 -0.00027 0.00064 -0.00003 0.00060 2.66159 R7 2.80394 0.00008 -0.00064 0.00010 -0.00053 2.80341 R8 2.64802 -0.00019 -0.00018 -0.00003 -0.00021 2.64781 R9 2.83821 -0.00015 0.00065 -0.00007 0.00058 2.83880 R10 2.63755 0.00012 -0.00010 0.00030 0.00020 2.63775 R11 2.05899 -0.00004 -0.00020 0.00007 -0.00013 2.05886 R12 2.05675 0.00002 0.00005 0.00003 0.00008 2.05682 R13 2.10300 0.00000 0.00010 0.00009 0.00019 2.10319 R14 2.09004 -0.00009 -0.00032 0.00002 -0.00029 2.08975 R15 2.09508 0.00006 -0.00042 0.00026 -0.00017 2.09491 R16 2.70769 -0.00012 -0.00061 0.00051 -0.00010 2.70759 R17 2.09162 0.00010 -0.00012 0.00014 0.00002 2.09165 R18 3.17610 -0.00053 -0.00152 0.00002 -0.00150 3.17460 R19 2.76714 0.00052 0.00012 0.00032 0.00044 2.76758 A1 2.09810 0.00004 0.00013 -0.00002 0.00012 2.09822 A2 2.09251 -0.00002 0.00014 -0.00008 0.00006 2.09257 A3 2.09257 -0.00002 -0.00027 0.00009 -0.00018 2.09239 A4 2.09971 -0.00012 -0.00019 0.00005 -0.00014 2.09957 A5 2.09009 0.00006 0.00022 -0.00010 0.00012 2.09020 A6 2.09336 0.00006 -0.00003 0.00005 0.00002 2.09338 A7 2.08212 0.00002 0.00012 -0.00001 0.00012 2.08224 A8 2.09506 0.00062 0.00083 0.00043 0.00126 2.09632 A9 2.10559 -0.00064 -0.00095 -0.00043 -0.00138 2.10421 A10 2.09511 0.00028 -0.00009 0.00002 -0.00007 2.09504 A11 2.08130 -0.00126 -0.00022 -0.00020 -0.00042 2.08089 A12 2.10605 0.00098 0.00030 0.00019 0.00049 2.10654 A13 2.09854 -0.00022 -0.00014 0.00001 -0.00013 2.09841 A14 2.09271 0.00014 0.00009 0.00020 0.00028 2.09299 A15 2.09193 0.00007 0.00005 -0.00021 -0.00015 2.09178 A16 2.09261 -0.00001 0.00017 -0.00006 0.00011 2.09271 A17 2.09503 0.00001 -0.00028 0.00012 -0.00015 2.09487 A18 2.09554 0.00001 0.00010 -0.00006 0.00005 2.09558 A19 1.91735 0.00009 0.00062 -0.00034 0.00029 1.91764 A20 1.96095 0.00008 0.00078 -0.00007 0.00071 1.96166 A21 1.82919 -0.00003 -0.00011 -0.00047 -0.00058 1.82861 A22 1.97775 0.00047 -0.00062 0.00030 -0.00032 1.97743 A23 1.89971 -0.00121 0.00031 0.00051 0.00082 1.90053 A24 1.96549 0.00005 -0.00033 0.00016 -0.00017 1.96532 A25 1.79480 0.00061 0.00078 -0.00032 0.00046 1.79526 A26 1.90246 -0.00012 -0.00053 -0.00012 -0.00066 1.90180 A27 1.91562 0.00023 0.00053 -0.00060 -0.00006 1.91556 A28 1.91507 -0.00058 -0.00175 -0.00080 -0.00255 1.91252 A29 2.07971 -0.00077 0.00015 0.00035 0.00050 2.08021 D1 -0.00506 -0.00001 0.00044 -0.00004 0.00040 -0.00465 D2 -3.13821 -0.00004 0.00059 0.00010 0.00069 -3.13752 D3 3.13528 0.00001 0.00017 0.00004 0.00022 3.13550 D4 0.00212 -0.00001 0.00032 0.00018 0.00050 0.00263 D5 -0.01064 0.00002 -0.00011 0.00002 -0.00009 -0.01072 D6 3.13676 0.00002 0.00023 -0.00019 0.00004 3.13680 D7 3.13221 -0.00001 0.00016 -0.00006 0.00010 3.13231 D8 -0.00358 0.00000 0.00050 -0.00027 0.00023 -0.00335 D9 0.01728 -0.00003 -0.00049 0.00021 -0.00027 0.01700 D10 -3.09358 -0.00010 -0.00043 0.00024 -0.00018 -3.09376 D11 -3.13277 0.00000 -0.00063 0.00008 -0.00056 -3.13333 D12 0.03956 -0.00008 -0.00058 0.00011 -0.00047 0.03909 D13 -0.01396 0.00007 0.00020 -0.00038 -0.00018 -0.01414 D14 3.08710 0.00005 0.00013 -0.00011 0.00002 3.08711 D15 3.09671 0.00016 0.00017 -0.00039 -0.00022 3.09649 D16 -0.08543 0.00015 0.00010 -0.00013 -0.00002 -0.08545 D17 1.68284 0.00009 0.00465 0.00051 0.00516 1.68800 D18 -0.34608 0.00002 0.00391 0.00135 0.00527 -0.34081 D19 -1.42759 0.00000 0.00469 0.00054 0.00523 -1.42237 D20 2.82667 -0.00007 0.00396 0.00138 0.00533 2.83201 D21 -0.00157 -0.00006 0.00013 0.00037 0.00050 -0.00108 D22 3.13752 -0.00003 0.00024 0.00052 0.00076 3.13829 D23 -3.10204 0.00000 0.00021 0.00011 0.00032 -3.10172 D24 0.03705 0.00004 0.00032 0.00026 0.00059 0.03764 D25 -2.82520 0.00020 -0.00211 -0.00020 -0.00231 -2.82751 D26 -0.83994 0.00047 -0.00131 -0.00011 -0.00142 -0.84135 D27 1.28840 -0.00006 -0.00063 -0.00040 -0.00103 1.28737 D28 0.27559 0.00017 -0.00219 0.00006 -0.00213 0.27347 D29 2.26085 0.00044 -0.00138 0.00015 -0.00123 2.25962 D30 -1.89399 -0.00009 -0.00070 -0.00014 -0.00085 -1.89484 D31 0.01393 0.00002 -0.00018 -0.00019 -0.00037 0.01356 D32 -3.13346 0.00001 -0.00052 0.00003 -0.00049 -3.13396 D33 -3.12517 -0.00002 -0.00029 -0.00034 -0.00063 -3.12580 D34 0.01062 -0.00002 -0.00063 -0.00013 -0.00076 0.00986 D35 1.11506 -0.00057 -0.00220 -0.00237 -0.00457 1.11049 D36 -3.06596 -0.00026 -0.00236 -0.00196 -0.00431 -3.07028 D37 -1.04327 0.00001 -0.00234 -0.00251 -0.00485 -1.04812 D38 1.41499 0.00004 0.00455 0.00435 0.00890 1.42389 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.020275 0.001800 NO RMS Displacement 0.003736 0.001200 NO Predicted change in Energy=-2.631207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955648 -0.932300 -0.171879 2 6 0 1.680277 -1.487181 -0.060621 3 6 0 0.560828 -0.658899 0.131536 4 6 0 0.738095 0.737141 0.189747 5 6 0 2.021807 1.286574 0.073727 6 6 0 3.129356 0.454689 -0.098494 7 1 0 -1.025397 -1.330773 1.394238 8 1 0 3.819175 -1.580600 -0.314967 9 1 0 1.554256 -2.566846 -0.114936 10 6 0 -0.785216 -1.256453 0.310049 11 6 0 -0.466567 1.624494 0.324205 12 1 0 2.156380 2.366911 0.115926 13 1 0 4.126155 0.883898 -0.181192 14 1 0 -0.267235 2.679323 0.047518 15 16 0 -2.127159 -0.310257 -0.525415 16 8 0 -1.448697 1.222413 -0.638426 17 8 0 -3.200238 -0.299687 0.471212 18 1 0 -0.904857 1.595763 1.340176 19 1 0 -0.837229 -2.296465 -0.062201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395294 0.000000 3 C 2.429398 1.405753 0.000000 4 C 2.799169 2.428580 1.408453 0.000000 5 C 2.419873 2.797930 2.433653 1.401161 0.000000 6 C 1.399749 2.423247 2.808973 2.425075 1.395836 7 H 4.296536 3.075995 2.135870 2.972704 4.228440 8 H 1.089241 2.155993 3.415512 3.888407 3.406216 9 H 2.153807 1.088351 2.165158 3.416911 3.886264 10 C 3.785683 2.503854 1.483500 2.511846 3.795025 11 C 4.300564 3.799941 2.511284 1.502227 2.523675 12 H 3.406824 3.887399 3.420754 2.161743 1.089504 13 H 2.160729 3.408648 3.897381 3.411464 2.157641 14 H 4.845506 4.600462 3.440417 2.191572 2.679580 15 S 5.132919 4.012201 2.788980 3.133398 4.485840 16 O 4.925313 4.179262 2.858385 2.388183 3.543399 17 O 6.221632 5.050981 3.793419 4.082243 5.472108 18 H 4.856018 4.260246 2.948312 2.181745 3.203881 19 H 4.032232 2.644386 2.161879 3.427520 4.585928 6 7 8 9 10 6 C 0.000000 7 H 4.762153 0.000000 8 H 2.159887 5.143313 0.000000 9 H 3.407475 3.234206 2.478417 0.000000 10 C 4.291712 1.112958 4.657911 2.714935 0.000000 11 C 3.804968 3.192313 5.389690 4.673746 2.898550 12 H 2.156212 5.042881 4.305043 4.975722 4.671129 13 H 1.088424 5.824537 2.487144 4.304265 5.379962 14 H 4.062899 4.297596 5.914143 5.555763 3.978386 15 S 5.329011 2.437294 6.084156 4.337454 1.842308 16 O 4.673275 3.290845 5.975950 4.863152 2.735797 17 O 6.399798 2.577800 7.178508 5.299886 2.602634 18 H 4.432460 2.929516 5.928344 5.048950 3.034899 19 H 4.827419 1.757608 4.717886 2.407298 1.105849 11 12 13 14 15 11 C 0.000000 12 H 2.733938 0.000000 13 H 4.679424 2.483469 0.000000 14 H 1.108581 2.444625 4.751604 0.000000 15 S 2.687504 5.091882 6.375613 3.567234 0.000000 16 O 1.432797 3.856878 5.603805 1.997238 1.679928 17 O 3.346198 5.994192 7.450003 4.201966 1.464539 18 H 1.106852 3.385947 5.303998 1.803228 2.933831 19 H 3.957351 5.544412 5.896105 5.009531 2.413196 16 17 18 19 16 O 0.000000 17 O 2.572155 0.000000 18 H 2.085670 3.101064 0.000000 19 H 3.617794 3.139342 4.137714 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 2.998924 -0.929198 -0.161418 2 6 0 1.726606 -1.489334 -0.041845 3 6 0 0.605605 -0.666009 0.162201 4 6 0 0.778036 0.730489 0.223860 5 6 0 2.058676 1.285225 0.099439 6 6 0 3.167952 0.458182 -0.084589 7 1 0 -0.967834 -1.348310 1.435265 8 1 0 3.863725 -1.573693 -0.313709 9 1 0 1.604250 -2.569278 -0.098915 10 6 0 -0.736679 -1.269320 0.349445 11 6 0 -0.428864 1.612759 0.371100 12 1 0 2.189484 2.365916 0.144327 13 1 0 4.162416 0.891483 -0.173801 14 1 0 -0.235772 2.669293 0.096505 15 16 0 -2.088891 -0.325375 -0.471889 16 8 0 -1.417183 1.210260 -0.584999 17 8 0 -3.153939 -0.322358 0.533367 18 1 0 -0.858843 1.578834 1.390457 19 1 0 -0.787741 -2.308228 -0.026005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250056 0.6887051 0.5674976 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1141792204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 0.000061 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789652350635E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.000098425 0.000114153 -0.000002281 2 6 -0.000202142 0.000059308 0.000042933 3 6 0.000136153 0.000047213 -0.000043037 4 6 0.000179746 -0.000046889 -0.000076972 5 6 -0.000218071 -0.000021705 0.000052064 6 6 0.000061836 -0.000123313 -0.000007253 7 1 -0.000059817 0.000023221 -0.000045330 8 1 -0.000001170 -0.000023500 -0.000006163 9 1 0.000010726 -0.000005458 -0.000001909 10 6 -0.000164230 0.000143736 -0.000056950 11 6 0.000137410 0.000147810 -0.000073754 12 1 0.000016670 -0.000008743 0.000004834 13 1 -0.000000923 0.000022877 -0.000002279 14 1 -0.000006279 0.000098562 -0.000035339 15 16 0.000456255 -0.000085091 -0.000355752 16 8 -0.000135028 -0.000402705 0.000249139 17 8 -0.000265651 0.000063667 0.000266851 18 1 -0.000018009 -0.000007292 0.000102329 19 1 -0.000025902 0.000004149 -0.000011129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456255 RMS 0.000136344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000815062 RMS 0.000191602 Search for a local minimum. Step number 22 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 22 DE= -4.19D-06 DEPred=-2.63D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 4.2426D-01 5.1013D-02 Trust test= 1.59D+00 RLast= 1.70D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 0 ITU= -1 0 Eigenvalues --- 0.00340 0.01080 0.01490 0.01731 0.02048 Eigenvalues --- 0.02083 0.02089 0.02116 0.02118 0.02122 Eigenvalues --- 0.02280 0.05017 0.06417 0.07501 0.09919 Eigenvalues --- 0.11149 0.11715 0.13945 0.15898 0.16001 Eigenvalues --- 0.16006 0.16216 0.17895 0.18271 0.22001 Eigenvalues --- 0.22722 0.22821 0.24751 0.25914 0.27868 Eigenvalues --- 0.29242 0.32398 0.32832 0.33304 0.34137 Eigenvalues --- 0.34619 0.34902 0.34959 0.35038 0.35691 Eigenvalues --- 0.37182 0.41879 0.44421 0.45550 0.46142 Eigenvalues --- 0.47080 0.51947 0.73075 0.98471 1.16669 Eigenvalues --- 10.90224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.68267431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35622 -0.12772 -0.43629 0.16030 0.04748 Iteration 1 RMS(Cart)= 0.00193606 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 0.00014 0.00012 0.00007 0.00019 2.63691 R2 2.64514 0.00001 -0.00013 -0.00011 -0.00024 2.64490 R3 2.05837 0.00001 0.00009 -0.00003 0.00006 2.05843 R4 2.65649 -0.00016 -0.00020 -0.00017 -0.00037 2.65612 R5 2.05668 0.00000 -0.00010 0.00005 -0.00005 2.05664 R6 2.66159 -0.00034 0.00033 -0.00003 0.00030 2.66189 R7 2.80341 0.00014 -0.00023 0.00026 0.00003 2.80344 R8 2.64781 -0.00020 -0.00019 -0.00015 -0.00034 2.64747 R9 2.83880 -0.00023 0.00014 -0.00009 0.00005 2.83885 R10 2.63775 0.00010 0.00013 0.00007 0.00020 2.63795 R11 2.05886 -0.00001 -0.00010 0.00004 -0.00006 2.05881 R12 2.05682 0.00001 0.00006 -0.00003 0.00004 2.05686 R13 2.10319 -0.00003 0.00013 -0.00001 0.00012 2.10331 R14 2.08975 0.00000 -0.00017 0.00013 -0.00004 2.08971 R15 2.09491 0.00010 -0.00012 0.00019 0.00007 2.09498 R16 2.70759 -0.00003 0.00001 -0.00014 -0.00012 2.70747 R17 2.09165 0.00010 0.00002 0.00017 0.00019 2.09184 R18 3.17460 -0.00006 -0.00128 -0.00008 -0.00135 3.17325 R19 2.76758 0.00038 0.00037 0.00027 0.00064 2.76822 A1 2.09822 -0.00001 0.00003 -0.00001 0.00002 2.09823 A2 2.09257 -0.00002 0.00006 -0.00017 -0.00010 2.09247 A3 2.09239 0.00002 -0.00009 0.00018 0.00009 2.09248 A4 2.09957 -0.00008 -0.00001 0.00001 0.00000 2.09956 A5 2.09020 0.00003 0.00004 -0.00012 -0.00008 2.09012 A6 2.09338 0.00005 -0.00003 0.00012 0.00009 2.09347 A7 2.08224 0.00003 -0.00001 0.00000 -0.00001 2.08224 A8 2.09632 0.00036 0.00036 0.00013 0.00050 2.09681 A9 2.10421 -0.00039 -0.00036 -0.00014 -0.00050 2.10371 A10 2.09504 0.00021 0.00000 0.00003 0.00003 2.09507 A11 2.08089 -0.00082 -0.00005 -0.00014 -0.00019 2.08070 A12 2.10654 0.00060 0.00006 0.00013 0.00019 2.10674 A13 2.09841 -0.00013 -0.00002 -0.00001 -0.00003 2.09838 A14 2.09299 0.00008 0.00013 0.00011 0.00023 2.09322 A15 2.09178 0.00005 -0.00010 -0.00010 -0.00020 2.09158 A16 2.09271 -0.00003 0.00002 -0.00002 0.00000 2.09272 A17 2.09487 0.00004 -0.00007 0.00017 0.00011 2.09498 A18 2.09558 -0.00001 0.00004 -0.00015 -0.00011 2.09547 A19 1.91764 0.00011 -0.00007 0.00050 0.00043 1.91807 A20 1.96166 0.00004 0.00002 0.00043 0.00045 1.96212 A21 1.82861 -0.00001 -0.00036 0.00012 -0.00024 1.82837 A22 1.97743 0.00030 -0.00017 0.00033 0.00016 1.97759 A23 1.90053 -0.00075 0.00028 -0.00008 0.00021 1.90073 A24 1.96532 0.00003 -0.00019 0.00013 -0.00006 1.96526 A25 1.79526 0.00037 0.00038 -0.00044 -0.00006 1.79521 A26 1.90180 -0.00005 -0.00032 0.00011 -0.00022 1.90158 A27 1.91556 0.00012 0.00008 -0.00011 -0.00003 1.91553 A28 1.91252 -0.00017 -0.00162 0.00025 -0.00137 1.91115 A29 2.08021 -0.00015 0.00049 0.00112 0.00160 2.08181 D1 -0.00465 -0.00001 0.00027 0.00012 0.00039 -0.00426 D2 -3.13752 -0.00004 0.00039 0.00007 0.00046 -3.13707 D3 3.13550 0.00001 0.00024 0.00005 0.00028 3.13578 D4 0.00263 -0.00002 0.00035 -0.00001 0.00034 0.00297 D5 -0.01072 0.00002 0.00001 -0.00014 -0.00013 -0.01085 D6 3.13680 0.00002 0.00007 -0.00009 -0.00002 3.13678 D7 3.13231 -0.00001 0.00005 -0.00006 -0.00001 3.13230 D8 -0.00335 -0.00001 0.00011 -0.00001 0.00010 -0.00326 D9 0.01700 -0.00002 -0.00025 0.00004 -0.00021 0.01680 D10 -3.09376 -0.00009 -0.00003 0.00013 0.00010 -3.09366 D11 -3.13333 0.00000 -0.00037 0.00010 -0.00027 -3.13360 D12 0.03909 -0.00006 -0.00015 0.00018 0.00004 0.03913 D13 -0.01414 0.00005 -0.00006 -0.00019 -0.00025 -0.01439 D14 3.08711 0.00005 0.00015 0.00041 0.00056 3.08768 D15 3.09649 0.00013 -0.00027 -0.00027 -0.00054 3.09595 D16 -0.08545 0.00013 -0.00006 0.00033 0.00028 -0.08517 D17 1.68800 0.00009 0.00105 0.00196 0.00301 1.69102 D18 -0.34081 0.00001 0.00152 0.00123 0.00276 -0.33805 D19 -1.42237 0.00002 0.00127 0.00204 0.00331 -1.41906 D20 2.83201 -0.00006 0.00174 0.00131 0.00306 2.83506 D21 -0.00108 -0.00005 0.00034 0.00018 0.00052 -0.00055 D22 3.13829 -0.00002 0.00045 0.00016 0.00061 3.13890 D23 -3.10172 -0.00001 0.00013 -0.00043 -0.00030 -3.10202 D24 0.03764 0.00001 0.00025 -0.00045 -0.00021 0.03743 D25 -2.82751 0.00016 -0.00026 0.00009 -0.00016 -2.82767 D26 -0.84135 0.00032 0.00029 -0.00030 -0.00002 -0.84137 D27 1.28737 -0.00003 0.00047 -0.00041 0.00005 1.28742 D28 0.27347 0.00015 -0.00005 0.00070 0.00065 0.27412 D29 2.25962 0.00031 0.00050 0.00031 0.00080 2.26043 D30 -1.89484 -0.00005 0.00067 0.00019 0.00087 -1.89397 D31 0.01356 0.00001 -0.00032 -0.00002 -0.00033 0.01323 D32 -3.13396 0.00001 -0.00038 -0.00006 -0.00044 -3.13440 D33 -3.12580 -0.00001 -0.00043 0.00001 -0.00043 -3.12622 D34 0.00986 -0.00001 -0.00049 -0.00004 -0.00053 0.00933 D35 1.11049 -0.00032 -0.00155 -0.00133 -0.00288 1.10761 D36 -3.07028 -0.00013 -0.00142 -0.00121 -0.00263 -3.07291 D37 -1.04812 0.00005 -0.00156 -0.00136 -0.00292 -1.05104 D38 1.42389 0.00000 0.00206 0.00294 0.00499 1.42889 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.010219 0.001800 NO RMS Displacement 0.001937 0.001200 NO Predicted change in Energy=-1.244978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955746 -0.932241 -0.172724 2 6 0 1.680353 -1.487209 -0.060866 3 6 0 0.561100 -0.659064 0.131577 4 6 0 0.738387 0.737134 0.189753 5 6 0 2.021917 1.286529 0.073704 6 6 0 3.129474 0.454607 -0.099162 7 1 0 -1.026562 -1.327190 1.395097 8 1 0 3.819174 -1.580613 -0.316316 9 1 0 1.554464 -2.566876 -0.114914 10 6 0 -0.785134 -1.255986 0.310909 11 6 0 -0.466385 1.624219 0.325286 12 1 0 2.156772 2.366781 0.116416 13 1 0 4.126199 0.883949 -0.182297 14 1 0 -0.267634 2.679225 0.048716 15 16 0 -2.125741 -0.310863 -0.527772 16 8 0 -1.449347 1.222250 -0.636443 17 8 0 -3.202114 -0.301158 0.465804 18 1 0 -0.903793 1.595291 1.341743 19 1 0 -0.837495 -2.297040 -0.058309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.429311 1.405556 0.000000 4 C 2.799086 2.428541 1.408611 0.000000 5 C 2.419856 2.797928 2.433653 1.400982 0.000000 6 C 1.399621 2.423234 2.808922 2.424992 1.395944 7 H 4.298002 3.077795 2.136246 2.971420 4.227391 8 H 1.089272 2.156045 3.415392 3.888355 3.406281 9 H 2.153826 1.088325 2.165012 3.416912 3.886235 10 C 3.785880 2.504058 1.483517 2.511638 3.794758 11 C 4.300521 3.799814 2.511300 1.502253 2.523683 12 H 3.406685 3.887370 3.420838 2.161698 1.089474 13 H 2.160694 3.408709 3.897350 3.411341 2.157687 14 H 4.845812 4.600634 3.440616 2.191731 2.679976 15 S 5.131635 4.011004 2.788387 3.133109 4.485143 16 O 4.925617 4.179412 2.858512 2.388329 3.543743 17 O 6.222959 5.051989 3.794942 4.084337 5.474029 18 H 4.855725 4.259921 2.948309 2.181804 3.203597 19 H 4.032920 2.644881 2.162196 3.427996 4.586462 6 7 8 9 10 6 C 0.000000 7 H 4.762378 0.000000 8 H 2.159852 5.145320 0.000000 9 H 3.407383 3.237075 2.478344 0.000000 10 C 4.291670 1.113023 4.658158 2.715414 0.000000 11 C 3.805042 3.188904 5.389676 4.673638 2.897825 12 H 2.156162 5.041236 4.304969 4.975667 4.670875 13 H 1.088443 5.824797 2.487225 4.304248 5.379941 14 H 4.063390 4.294190 5.914513 5.555933 3.977743 15 S 5.327939 2.436912 6.082680 4.336353 1.842247 16 O 4.673708 3.287179 5.976272 4.863368 2.735016 17 O 6.401513 2.578634 7.179638 5.300543 2.603360 18 H 4.432223 2.925545 5.928063 5.048615 3.034218 19 H 4.828050 1.757483 4.718517 2.407797 1.105829 11 12 13 14 15 11 C 0.000000 12 H 2.734223 0.000000 13 H 4.679473 2.483277 0.000000 14 H 1.108616 2.445394 4.752069 0.000000 15 S 2.688069 5.091628 6.374456 3.567285 0.000000 16 O 1.432731 3.857569 5.604232 1.997163 1.679213 17 O 3.348289 5.996468 7.451758 4.203310 1.464877 18 H 1.106953 3.385805 5.303727 1.803199 2.936268 19 H 3.957417 5.545033 5.896806 5.009931 2.413478 16 17 18 19 16 O 0.000000 17 O 2.570586 0.000000 18 H 2.085667 3.105812 0.000000 19 H 3.618564 3.138418 4.137002 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 2.998682 -0.929546 -0.162094 2 6 0 1.726288 -1.489466 -0.041136 3 6 0 0.605708 -0.665950 0.163091 4 6 0 0.778434 0.730711 0.223813 5 6 0 2.058950 1.285100 0.098580 6 6 0 3.168012 0.457708 -0.085983 7 1 0 -0.968852 -1.343457 1.437960 8 1 0 3.863209 -1.574360 -0.314805 9 1 0 1.603850 -2.569425 -0.097247 10 6 0 -0.736805 -1.268275 0.351994 11 6 0 -0.428353 1.613018 0.372023 12 1 0 2.190256 2.365708 0.143283 13 1 0 4.162446 0.890908 -0.176242 14 1 0 -0.235747 2.669526 0.096845 15 16 0 -2.087822 -0.325637 -0.472665 16 8 0 -1.417907 1.210231 -0.582578 17 8 0 -3.155832 -0.322688 0.529938 18 1 0 -0.857093 1.579591 1.392028 19 1 0 -0.788508 -2.308452 -0.019780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255567 0.6886662 0.5674609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1128848227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000104 0.000024 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789667866184E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000101773 0.000060803 -0.000001062 2 6 -0.000145500 0.000013708 0.000021038 3 6 0.000036160 0.000127036 0.000005619 4 6 0.000085464 -0.000091893 -0.000019328 5 6 -0.000134395 -0.000010805 0.000028317 6 6 0.000064475 -0.000076266 -0.000019573 7 1 -0.000003137 0.000012346 -0.000062203 8 1 -0.000010892 -0.000015213 -0.000001986 9 1 0.000007749 -0.000023422 -0.000009364 10 6 -0.000205405 0.000131352 -0.000005966 11 6 0.000131726 0.000118116 0.000005381 12 1 0.000005027 0.000011359 -0.000004279 13 1 -0.000006057 0.000017186 0.000006878 14 1 -0.000004759 0.000075884 -0.000048549 15 16 0.000129594 -0.000191265 -0.000076190 16 8 0.000010518 -0.000101349 0.000072578 17 8 -0.000046268 -0.000047189 0.000080263 18 1 -0.000009532 -0.000030020 0.000053585 19 1 -0.000006538 0.000019634 -0.000025158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205405 RMS 0.000071811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000810297 RMS 0.000186296 Search for a local minimum. Step number 23 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 22 23 DE= -1.55D-06 DEPred=-1.24D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-03 DXNew= 4.2426D-01 2.9854D-02 Trust test= 1.25D+00 RLast= 9.95D-03 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 1 ITU= 0 -1 0 Eigenvalues --- 0.00343 0.00956 0.01453 0.01725 0.02052 Eigenvalues --- 0.02087 0.02092 0.02117 0.02120 0.02126 Eigenvalues --- 0.02320 0.04930 0.06431 0.07371 0.09589 Eigenvalues --- 0.10896 0.11649 0.13860 0.15772 0.16000 Eigenvalues --- 0.16006 0.16069 0.17852 0.18744 0.22000 Eigenvalues --- 0.22648 0.22890 0.24653 0.26677 0.27770 Eigenvalues --- 0.29932 0.32491 0.32838 0.33337 0.34324 Eigenvalues --- 0.34421 0.34901 0.34957 0.35031 0.35734 Eigenvalues --- 0.37371 0.41881 0.44325 0.44704 0.46173 Eigenvalues --- 0.47390 0.52665 0.73055 0.93532 1.04849 Eigenvalues --- 10.21328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.12002921D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37335 -0.30140 -0.24539 0.18774 -0.01430 Iteration 1 RMS(Cart)= 0.00068722 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63691 0.00014 0.00009 0.00014 0.00023 2.63714 R2 2.64490 0.00005 -0.00013 -0.00002 -0.00015 2.64475 R3 2.05843 0.00000 0.00001 0.00000 0.00002 2.05844 R4 2.65612 -0.00007 -0.00013 -0.00009 -0.00022 2.65589 R5 2.05664 0.00002 0.00000 0.00004 0.00004 2.05667 R6 2.66189 -0.00035 0.00003 -0.00007 -0.00004 2.66185 R7 2.80344 0.00012 0.00010 -0.00020 -0.00011 2.80333 R8 2.64747 -0.00013 -0.00011 -0.00010 -0.00021 2.64727 R9 2.83885 -0.00027 0.00006 -0.00003 0.00002 2.83887 R10 2.63795 0.00010 0.00010 0.00012 0.00022 2.63817 R11 2.05881 0.00001 0.00000 0.00001 0.00001 2.05882 R12 2.05686 0.00000 0.00001 0.00000 0.00001 2.05687 R13 2.10331 -0.00006 0.00007 -0.00012 -0.00005 2.10326 R14 2.08971 -0.00001 0.00003 -0.00001 0.00002 2.08973 R15 2.09498 0.00008 0.00009 0.00010 0.00019 2.09517 R16 2.70747 -0.00002 -0.00002 0.00023 0.00022 2.70768 R17 2.09184 0.00005 0.00012 0.00002 0.00014 2.09197 R18 3.17325 0.00018 -0.00049 0.00017 -0.00032 3.17293 R19 2.76822 0.00009 0.00034 0.00005 0.00039 2.76861 A1 2.09823 0.00000 -0.00003 -0.00004 -0.00007 2.09817 A2 2.09247 -0.00002 -0.00006 -0.00007 -0.00013 2.09234 A3 2.09248 0.00002 0.00009 0.00011 0.00020 2.09268 A4 2.09956 -0.00008 0.00006 -0.00003 0.00003 2.09959 A5 2.09012 0.00003 -0.00010 -0.00004 -0.00014 2.08998 A6 2.09347 0.00005 0.00004 0.00007 0.00011 2.09358 A7 2.08224 0.00003 -0.00003 0.00008 0.00005 2.08229 A8 2.09681 0.00031 -0.00003 0.00000 -0.00003 2.09679 A9 2.10371 -0.00033 0.00005 -0.00008 -0.00002 2.10369 A10 2.09507 0.00021 -0.00001 -0.00001 -0.00002 2.09504 A11 2.08070 -0.00081 0.00009 -0.00011 -0.00002 2.08067 A12 2.10674 0.00060 -0.00006 0.00012 0.00006 2.10680 A13 2.09838 -0.00013 0.00004 0.00001 0.00005 2.09843 A14 2.09322 0.00007 0.00009 0.00001 0.00010 2.09332 A15 2.09158 0.00006 -0.00013 -0.00002 -0.00015 2.09143 A16 2.09272 -0.00003 -0.00004 -0.00001 -0.00004 2.09267 A17 2.09498 0.00003 0.00010 0.00009 0.00019 2.09517 A18 2.09547 -0.00001 -0.00006 -0.00008 -0.00014 2.09533 A19 1.91807 0.00003 0.00009 -0.00020 -0.00011 1.91795 A20 1.96212 0.00000 0.00012 -0.00038 -0.00026 1.96186 A21 1.82837 0.00001 0.00001 -0.00015 -0.00014 1.82823 A22 1.97759 0.00033 0.00014 0.00017 0.00031 1.97790 A23 1.90073 -0.00077 0.00015 0.00008 0.00023 1.90097 A24 1.96526 0.00001 0.00009 -0.00010 -0.00002 1.96524 A25 1.79521 0.00034 -0.00017 -0.00014 -0.00031 1.79490 A26 1.90158 -0.00003 -0.00007 0.00015 0.00008 1.90166 A27 1.91553 0.00015 -0.00017 -0.00018 -0.00035 1.91518 A28 1.91115 0.00011 -0.00048 0.00036 -0.00012 1.91103 A29 2.08181 -0.00032 0.00051 0.00046 0.00097 2.08279 D1 -0.00426 -0.00002 0.00014 -0.00014 0.00001 -0.00425 D2 -3.13707 -0.00003 0.00017 -0.00017 0.00000 -3.13706 D3 3.13578 0.00000 0.00009 -0.00002 0.00007 3.13585 D4 0.00297 -0.00001 0.00011 -0.00005 0.00006 0.00303 D5 -0.01085 0.00001 -0.00009 0.00005 -0.00004 -0.01089 D6 3.13678 0.00001 -0.00007 0.00002 -0.00005 3.13673 D7 3.13230 -0.00001 -0.00003 -0.00007 -0.00010 3.13220 D8 -0.00326 -0.00001 -0.00002 -0.00009 -0.00011 -0.00337 D9 0.01680 -0.00001 0.00001 0.00012 0.00013 0.01693 D10 -3.09366 -0.00006 0.00017 -0.00011 0.00006 -3.09360 D11 -3.13360 0.00001 -0.00001 0.00015 0.00014 -3.13346 D12 0.03913 -0.00005 0.00014 -0.00008 0.00007 0.03920 D13 -0.01439 0.00004 -0.00022 -0.00002 -0.00024 -0.01462 D14 3.08768 0.00002 0.00029 -0.00004 0.00025 3.08792 D15 3.09595 0.00010 -0.00038 0.00021 -0.00017 3.09578 D16 -0.08517 0.00009 0.00013 0.00019 0.00031 -0.08486 D17 1.69102 0.00004 -0.00064 0.00082 0.00018 1.69120 D18 -0.33805 0.00001 -0.00077 0.00136 0.00059 -0.33746 D19 -1.41906 -0.00002 -0.00047 0.00059 0.00011 -1.41894 D20 2.83506 -0.00006 -0.00061 0.00113 0.00052 2.83558 D21 -0.00055 -0.00004 0.00028 -0.00007 0.00021 -0.00035 D22 3.13890 -0.00003 0.00033 -0.00015 0.00018 3.13908 D23 -3.10202 0.00001 -0.00024 -0.00004 -0.00028 -3.10230 D24 0.03743 0.00002 -0.00019 -0.00012 -0.00031 0.03712 D25 -2.82767 0.00015 0.00074 -0.00006 0.00068 -2.82699 D26 -0.84137 0.00027 0.00071 -0.00008 0.00063 -0.84074 D27 1.28742 -0.00007 0.00065 -0.00031 0.00034 1.28776 D28 0.27412 0.00013 0.00125 -0.00008 0.00117 0.27529 D29 2.26043 0.00025 0.00122 -0.00010 0.00111 2.26154 D30 -1.89397 -0.00009 0.00117 -0.00034 0.00082 -1.89315 D31 0.01323 0.00002 -0.00013 0.00006 -0.00007 0.01316 D32 -3.13440 0.00002 -0.00014 0.00008 -0.00006 -3.13446 D33 -3.12622 0.00000 -0.00018 0.00014 -0.00004 -3.12627 D34 0.00933 0.00000 -0.00020 0.00016 -0.00003 0.00930 D35 1.10761 -0.00038 -0.00081 -0.00112 -0.00193 1.10569 D36 -3.07291 -0.00018 -0.00066 -0.00096 -0.00162 -3.07453 D37 -1.05104 0.00001 -0.00090 -0.00093 -0.00184 -1.05288 D38 1.42889 -0.00010 0.00031 0.00180 0.00211 1.43099 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.003282 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-4.059513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955725 -0.932327 -0.172802 2 6 0 1.680118 -1.487102 -0.060919 3 6 0 0.561099 -0.658846 0.131561 4 6 0 0.738524 0.737317 0.189630 5 6 0 2.022039 1.286494 0.073712 6 6 0 3.129620 0.454416 -0.099186 7 1 0 -1.026487 -1.326503 1.395170 8 1 0 3.818938 -1.580976 -0.316502 9 1 0 1.554164 -2.566778 -0.115023 10 6 0 -0.785150 -1.255571 0.310972 11 6 0 -0.466157 1.624489 0.325546 12 1 0 2.157154 2.366715 0.116495 13 1 0 4.126329 0.883822 -0.182260 14 1 0 -0.267925 2.679512 0.048263 15 16 0 -2.125445 -0.311289 -0.528290 16 8 0 -1.450089 1.222219 -0.635236 17 8 0 -3.202812 -0.302895 0.464522 18 1 0 -0.903033 1.595871 1.342318 19 1 0 -0.837230 -2.296821 -0.057768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395516 0.000000 3 C 2.429333 1.405439 0.000000 4 C 2.799115 2.428459 1.408589 0.000000 5 C 2.419855 2.797833 2.433524 1.400873 0.000000 6 C 1.399540 2.423223 2.808896 2.425034 1.396059 7 H 4.297898 3.077613 2.136096 2.971186 4.226999 8 H 1.089281 2.156081 3.415347 3.888394 3.406390 9 H 2.153867 1.088344 2.164991 3.416889 3.886159 10 C 3.785851 2.503888 1.483461 2.511555 3.794562 11 C 4.300573 3.799717 2.511276 1.502266 2.523645 12 H 3.406623 3.887280 3.420766 2.161665 1.089479 13 H 2.160741 3.408805 3.897329 3.411303 2.157707 14 H 4.846252 4.600811 3.440764 2.192041 2.680501 15 S 5.131310 4.010396 2.788139 3.133257 4.485191 16 O 4.926166 4.179529 2.858542 2.388632 3.544350 17 O 6.223338 5.051875 3.795338 4.085552 5.475213 18 H 4.855655 4.259867 2.948451 2.181860 3.203299 19 H 4.032565 2.644370 2.161974 3.427856 4.586159 6 7 8 9 10 6 C 0.000000 7 H 4.762142 0.000000 8 H 2.159909 5.145165 0.000000 9 H 3.407334 3.237086 2.478225 0.000000 10 C 4.291586 1.112996 4.658029 2.715350 0.000000 11 C 3.805139 3.188482 5.389738 4.673598 2.897708 12 H 2.156176 5.040877 4.305029 4.975595 4.670752 13 H 1.088448 5.824546 2.487517 4.304323 5.379861 14 H 4.064001 4.293918 5.915003 5.556099 3.977614 15 S 5.327864 2.436815 6.082158 4.335613 1.841852 16 O 4.674463 3.286027 5.976800 4.863401 2.734392 17 O 6.402420 2.578812 7.179726 5.299987 2.603125 18 H 4.432058 2.925458 5.927988 5.048694 3.034517 19 H 4.827724 1.757374 4.717974 2.407265 1.105840 11 12 13 14 15 11 C 0.000000 12 H 2.734294 0.000000 13 H 4.679463 2.483117 0.000000 14 H 1.108718 2.446120 4.752589 0.000000 15 S 2.688774 5.091964 6.374378 3.567588 0.000000 16 O 1.432845 3.858390 5.605010 1.997094 1.679044 17 O 3.350134 5.998097 7.452713 4.204948 1.465083 18 H 1.107025 3.385496 5.303379 1.803391 2.937810 19 H 3.957435 5.544841 5.896516 5.009914 2.413136 16 17 18 19 16 O 0.000000 17 O 2.570501 0.000000 18 H 2.085571 3.108829 0.000000 19 H 3.618385 3.137596 4.137344 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 2.998513 -0.930076 -0.162142 2 6 0 1.725807 -1.489535 -0.040930 3 6 0 0.605637 -0.665651 0.163256 4 6 0 0.778771 0.730956 0.223562 5 6 0 2.059370 1.284854 0.098234 6 6 0 3.168282 0.457056 -0.086284 7 1 0 -0.968869 -1.342120 1.438491 8 1 0 3.862688 -1.575366 -0.314898 9 1 0 1.603092 -2.569492 -0.096859 10 6 0 -0.736991 -1.267482 0.352479 11 6 0 -0.427740 1.613611 0.372071 12 1 0 2.191148 2.365417 0.142766 13 1 0 4.162775 0.890111 -0.176658 14 1 0 -0.235479 2.670042 0.095947 15 16 0 -2.087587 -0.325597 -0.472848 16 8 0 -1.418413 1.210506 -0.581405 17 8 0 -3.156507 -0.323546 0.529087 18 1 0 -0.855865 1.580791 1.392432 19 1 0 -0.788639 -2.307922 -0.018597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256363 0.6886242 0.5674054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1088175115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 -0.000004 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673986350E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 0.000043160 0.000018900 -0.000003384 2 6 -0.000027946 -0.000010114 0.000005833 3 6 0.000028808 0.000121549 -0.000013763 4 6 0.000027405 -0.000014206 0.000010506 5 6 -0.000039835 -0.000002946 0.000006957 6 6 0.000022197 -0.000027364 -0.000011080 7 1 -0.000024403 0.000016980 -0.000037720 8 1 -0.000011487 -0.000002366 0.000002446 9 1 0.000006535 -0.000014593 -0.000006553 10 6 -0.000153917 0.000020840 0.000015958 11 6 0.000019905 0.000082209 -0.000014783 12 1 0.000000007 0.000011417 -0.000004965 13 1 -0.000007287 0.000005934 0.000006651 14 1 0.000009587 0.000013749 -0.000031918 15 16 -0.000055462 -0.000123928 0.000077322 16 8 0.000095213 -0.000001578 0.000041620 17 8 0.000068036 -0.000056356 -0.000045366 18 1 0.000018611 -0.000029801 0.000024673 19 1 -0.000019128 -0.000008325 -0.000022434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153917 RMS 0.000043318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000458420 RMS 0.000110368 Search for a local minimum. Step number 24 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 22 23 24 DE= -6.12D-07 DEPred=-4.06D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 4.68D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 1 ITU= 1 0 -1 0 Eigenvalues --- 0.00331 0.00876 0.01475 0.01727 0.02039 Eigenvalues --- 0.02088 0.02092 0.02116 0.02122 0.02134 Eigenvalues --- 0.02317 0.04961 0.06701 0.06956 0.09131 Eigenvalues --- 0.10445 0.11611 0.13867 0.15517 0.16000 Eigenvalues --- 0.16003 0.16011 0.17988 0.19058 0.22001 Eigenvalues --- 0.22625 0.22785 0.24542 0.27321 0.27751 Eigenvalues --- 0.31116 0.32539 0.32867 0.33302 0.33572 Eigenvalues --- 0.34901 0.34922 0.34978 0.35039 0.36627 Eigenvalues --- 0.38338 0.42350 0.43591 0.44526 0.46260 Eigenvalues --- 0.47315 0.52950 0.74711 0.93525 1.02581 Eigenvalues --- 7.81496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.70929719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48367 -0.30815 -0.33241 0.14345 0.01345 Iteration 1 RMS(Cart)= 0.00065048 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 0.00006 0.00013 0.00004 0.00016 2.63731 R2 2.64475 0.00004 -0.00008 -0.00004 -0.00012 2.64463 R3 2.05844 -0.00001 0.00000 -0.00002 -0.00002 2.05843 R4 2.65589 0.00000 -0.00011 0.00004 -0.00007 2.65583 R5 2.05667 0.00001 0.00004 0.00001 0.00004 2.05672 R6 2.66185 -0.00016 -0.00007 0.00004 -0.00003 2.66182 R7 2.80333 0.00016 0.00005 0.00017 0.00022 2.80356 R8 2.64727 -0.00005 -0.00012 0.00000 -0.00012 2.64714 R9 2.83887 -0.00019 -0.00007 0.00002 -0.00006 2.83882 R10 2.63817 0.00004 0.00011 0.00002 0.00014 2.63831 R11 2.05882 0.00001 0.00002 0.00001 0.00003 2.05884 R12 2.05687 0.00000 0.00000 -0.00001 -0.00001 2.05686 R13 2.10326 -0.00003 -0.00003 -0.00002 -0.00005 2.10321 R14 2.08973 0.00002 0.00006 0.00005 0.00011 2.08984 R15 2.09517 0.00002 0.00014 -0.00001 0.00013 2.09530 R16 2.70768 -0.00007 0.00010 -0.00013 -0.00003 2.70765 R17 2.09197 0.00002 0.00010 -0.00001 0.00009 2.09207 R18 3.17293 0.00016 -0.00015 0.00014 -0.00001 3.17292 R19 2.76861 -0.00008 0.00024 -0.00008 0.00016 2.76876 A1 2.09817 0.00001 -0.00005 0.00002 -0.00004 2.09813 A2 2.09234 -0.00001 -0.00009 -0.00003 -0.00012 2.09222 A3 2.09268 0.00000 0.00015 0.00001 0.00015 2.09283 A4 2.09959 -0.00004 0.00004 -0.00001 0.00003 2.09962 A5 2.08998 0.00001 -0.00011 -0.00004 -0.00014 2.08984 A6 2.09358 0.00003 0.00007 0.00005 0.00011 2.09369 A7 2.08229 -0.00001 0.00000 -0.00003 -0.00003 2.08226 A8 2.09679 0.00017 -0.00015 0.00007 -0.00008 2.09670 A9 2.10369 -0.00016 0.00015 -0.00004 0.00011 2.10380 A10 2.09504 0.00013 0.00000 0.00002 0.00003 2.09507 A11 2.08067 -0.00046 0.00004 -0.00010 -0.00006 2.08061 A12 2.10680 0.00033 -0.00003 0.00007 0.00004 2.10684 A13 2.09843 -0.00008 0.00005 -0.00001 0.00003 2.09846 A14 2.09332 0.00004 0.00004 0.00001 0.00006 2.09338 A15 2.09143 0.00004 -0.00009 0.00000 -0.00009 2.09134 A16 2.09267 -0.00001 -0.00004 0.00001 -0.00003 2.09264 A17 2.09517 0.00001 0.00014 0.00001 0.00015 2.09532 A18 2.09533 -0.00001 -0.00010 -0.00002 -0.00012 2.09521 A19 1.91795 0.00005 -0.00003 0.00021 0.00018 1.91814 A20 1.96186 0.00003 -0.00017 0.00022 0.00006 1.96191 A21 1.82823 0.00000 -0.00001 0.00007 0.00006 1.82829 A22 1.97790 0.00017 0.00024 -0.00009 0.00015 1.97805 A23 1.90097 -0.00046 0.00002 0.00004 0.00006 1.90103 A24 1.96524 -0.00001 0.00002 -0.00016 -0.00015 1.96510 A25 1.79490 0.00021 -0.00025 -0.00001 -0.00026 1.79464 A26 1.90166 -0.00001 0.00011 0.00013 0.00024 1.90190 A27 1.91518 0.00011 -0.00018 0.00012 -0.00006 1.91512 A28 1.91103 0.00014 0.00012 0.00031 0.00043 1.91146 A29 2.08279 -0.00022 0.00066 0.00019 0.00086 2.08364 D1 -0.00425 -0.00001 0.00001 -0.00003 -0.00003 -0.00428 D2 -3.13706 -0.00002 -0.00003 0.00000 -0.00004 -3.13710 D3 3.13585 0.00000 0.00005 -0.00010 -0.00005 3.13580 D4 0.00303 -0.00001 0.00001 -0.00007 -0.00006 0.00297 D5 -0.01089 0.00001 -0.00003 0.00003 0.00000 -0.01089 D6 3.13673 0.00001 -0.00004 -0.00008 -0.00012 3.13661 D7 3.13220 0.00000 -0.00007 0.00010 0.00003 3.13223 D8 -0.00337 0.00000 -0.00008 -0.00001 -0.00009 -0.00346 D9 0.01693 -0.00001 0.00008 -0.00003 0.00005 0.01698 D10 -3.09360 -0.00004 0.00009 0.00007 0.00016 -3.09344 D11 -3.13346 0.00000 0.00012 -0.00006 0.00006 -3.13340 D12 0.03920 -0.00003 0.00013 0.00004 0.00017 0.03936 D13 -0.01462 0.00003 -0.00014 0.00010 -0.00004 -0.01467 D14 3.08792 0.00002 0.00022 0.00008 0.00031 3.08823 D15 3.09578 0.00007 -0.00016 0.00000 -0.00016 3.09562 D16 -0.08486 0.00006 0.00021 -0.00001 0.00019 -0.08467 D17 1.69120 0.00004 -0.00038 0.00084 0.00047 1.69167 D18 -0.33746 0.00000 -0.00024 0.00048 0.00024 -0.33722 D19 -1.41894 0.00001 -0.00036 0.00094 0.00058 -1.41836 D20 2.83558 -0.00004 -0.00023 0.00058 0.00035 2.83593 D21 -0.00035 -0.00003 0.00012 -0.00010 0.00002 -0.00033 D22 3.13908 -0.00002 0.00008 -0.00008 0.00000 3.13908 D23 -3.10230 0.00000 -0.00025 -0.00008 -0.00034 -3.10264 D24 0.03712 0.00001 -0.00029 -0.00006 -0.00035 0.03677 D25 -2.82699 0.00009 0.00075 -0.00012 0.00063 -2.82636 D26 -0.84074 0.00016 0.00060 -0.00016 0.00044 -0.84030 D27 1.28776 -0.00003 0.00040 -0.00009 0.00031 1.28807 D28 0.27529 0.00008 0.00111 -0.00013 0.00098 0.27627 D29 2.26154 0.00014 0.00096 -0.00017 0.00079 2.26233 D30 -1.89315 -0.00005 0.00076 -0.00010 0.00066 -1.89249 D31 0.01316 0.00001 -0.00003 0.00004 0.00001 0.01317 D32 -3.13446 0.00001 -0.00002 0.00015 0.00012 -3.13433 D33 -3.12627 0.00000 0.00001 0.00002 0.00002 -3.12624 D34 0.00930 0.00000 0.00001 0.00013 0.00014 0.00944 D35 1.10569 -0.00022 -0.00067 -0.00062 -0.00129 1.10440 D36 -3.07453 -0.00012 -0.00051 -0.00071 -0.00122 -3.07575 D37 -1.05288 0.00003 -0.00059 -0.00052 -0.00111 -1.05399 D38 1.43099 -0.00007 0.00031 0.00127 0.00158 1.43257 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003568 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.240672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955736 -0.932337 -0.172875 2 6 0 1.679972 -1.486965 -0.060992 3 6 0 0.561073 -0.658610 0.131493 4 6 0 0.738679 0.737516 0.189520 5 6 0 2.022193 1.286530 0.073614 6 6 0 3.129770 0.454325 -0.099271 7 1 0 -1.026885 -1.325814 1.395235 8 1 0 3.818777 -1.581211 -0.316530 9 1 0 1.554015 -2.566662 -0.115138 10 6 0 -0.785270 -1.255357 0.311094 11 6 0 -0.465882 1.624739 0.325842 12 1 0 2.157483 2.366746 0.116361 13 1 0 4.126468 0.883768 -0.182208 14 1 0 -0.267986 2.679730 0.047921 15 16 0 -2.125255 -0.311592 -0.528615 16 8 0 -1.450428 1.222236 -0.634187 17 8 0 -3.203550 -0.304783 0.463325 18 1 0 -0.902146 1.596264 1.342934 19 1 0 -0.837384 -2.296780 -0.057320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395602 0.000000 3 C 2.429399 1.405403 0.000000 4 C 2.799122 2.428396 1.408574 0.000000 5 C 2.419841 2.797768 2.433473 1.400807 0.000000 6 C 1.399477 2.423218 2.808929 2.425060 1.396131 7 H 4.298264 3.077928 2.136309 2.971245 4.227044 8 H 1.089272 2.156077 3.415341 3.888392 3.406444 9 H 2.153874 1.088367 2.165046 3.416897 3.886117 10 C 3.785987 2.503899 1.483578 2.511721 3.794659 11 C 4.300562 3.799609 2.511193 1.502237 2.523593 12 H 3.406584 3.887230 3.420750 2.161654 1.089494 13 H 2.160773 3.408873 3.897356 3.411259 2.157692 14 H 4.846459 4.600842 3.440761 2.192172 2.680781 15 S 5.131116 4.009978 2.787924 3.133443 4.485310 16 O 4.926386 4.179441 2.858318 2.388647 3.544604 17 O 6.223776 5.051856 3.795747 4.086873 5.476545 18 H 4.855384 4.259653 2.948399 2.181770 3.202947 19 H 4.032719 2.644408 2.162159 3.428098 4.586331 6 7 8 9 10 6 C 0.000000 7 H 4.762376 0.000000 8 H 2.159939 5.145465 0.000000 9 H 3.407289 3.237588 2.478068 0.000000 10 C 4.291730 1.112970 4.658041 2.715410 0.000000 11 C 3.805169 3.188117 5.389718 4.673574 2.897788 12 H 2.156199 5.040904 4.305073 4.975568 4.670904 13 H 1.088442 5.824743 2.487738 4.304356 5.379998 14 H 4.064338 4.293666 5.915241 5.556159 3.977657 15 S 5.327875 2.436444 6.081812 4.335128 1.841565 16 O 4.674831 3.284890 5.977018 4.863316 2.733945 17 O 6.403414 2.578533 7.179870 5.299542 2.602853 18 H 4.431741 2.925207 5.927671 5.048629 3.034814 19 H 4.827903 1.757442 4.717951 2.407274 1.105897 11 12 13 14 15 11 C 0.000000 12 H 2.734319 0.000000 13 H 4.679405 2.482996 0.000000 14 H 1.108787 2.446537 4.752859 0.000000 15 S 2.689422 5.092282 6.374396 3.567892 0.000000 16 O 1.432828 3.858789 5.605410 1.996930 1.679037 17 O 3.352131 5.999844 7.453760 4.206830 1.465166 18 H 1.107075 3.385182 5.302893 1.803640 2.939151 19 H 3.957668 5.545076 5.896720 5.010084 2.412820 16 17 18 19 16 O 0.000000 17 O 2.570945 0.000000 18 H 2.085550 3.111937 0.000000 19 H 3.618297 3.136537 4.137716 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 2.998319 -0.930685 -0.162170 2 6 0 1.725327 -1.489674 -0.040810 3 6 0 0.605485 -0.665392 0.163323 4 6 0 0.779140 0.731146 0.223378 5 6 0 2.059865 1.284555 0.097914 6 6 0 3.168565 0.456337 -0.086533 7 1 0 -0.969487 -1.340849 1.438876 8 1 0 3.862160 -1.576430 -0.314835 9 1 0 1.602346 -2.569629 -0.096621 10 6 0 -0.737369 -1.266895 0.352895 11 6 0 -0.427027 1.614162 0.372231 12 1 0 2.192080 2.365088 0.142248 13 1 0 4.163147 0.889176 -0.176884 14 1 0 -0.234869 2.670477 0.095311 15 16 0 -2.087475 -0.325318 -0.472944 16 8 0 -1.418455 1.210923 -0.580377 17 8 0 -3.157271 -0.324454 0.528179 18 1 0 -0.854492 1.581735 1.392935 19 1 0 -0.789318 -2.307551 -0.017705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256412 0.6885723 0.5673381 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1026980096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000002 0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676883061E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.000011454 -0.000018817 -0.000001018 2 6 0.000019110 -0.000010259 -0.000004819 3 6 -0.000016973 0.000023811 0.000005157 4 6 0.000007212 0.000003424 0.000031336 5 6 0.000018536 0.000001496 -0.000007861 6 6 -0.000007407 0.000016113 0.000001047 7 1 0.000001568 0.000005055 -0.000019177 8 1 -0.000004471 0.000003371 0.000001392 9 1 -0.000000626 -0.000001087 -0.000002598 10 6 -0.000055290 0.000004568 0.000003006 11 6 -0.000038526 0.000062306 -0.000010126 12 1 -0.000003668 0.000004659 -0.000003356 13 1 -0.000002352 -0.000001746 0.000001169 14 1 0.000015564 -0.000017606 -0.000008037 15 16 -0.000137888 -0.000048847 0.000112954 16 8 0.000058260 0.000021329 0.000006187 17 8 0.000127050 -0.000034406 -0.000102809 18 1 0.000027191 -0.000018136 -0.000000765 19 1 0.000004163 0.000004774 -0.000001681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137888 RMS 0.000037545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000163266 RMS 0.000041800 Search for a local minimum. Step number 25 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.90D-07 DEPred=-2.24D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.51D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 1 ITU= 1 1 0 -1 0 Eigenvalues --- 0.00329 0.00845 0.01456 0.01735 0.02045 Eigenvalues --- 0.02089 0.02091 0.02116 0.02122 0.02125 Eigenvalues --- 0.02371 0.04900 0.06678 0.06900 0.09049 Eigenvalues --- 0.10485 0.11750 0.13808 0.15608 0.15968 Eigenvalues --- 0.16001 0.16008 0.18014 0.18806 0.22001 Eigenvalues --- 0.22671 0.23106 0.24037 0.25541 0.28064 Eigenvalues --- 0.29004 0.32534 0.32842 0.33306 0.33781 Eigenvalues --- 0.34873 0.34902 0.34976 0.35058 0.36287 Eigenvalues --- 0.37663 0.42174 0.43890 0.44671 0.46282 Eigenvalues --- 0.46978 0.52998 0.74181 0.97569 1.07689 Eigenvalues --- 6.41539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.01551296D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37305 -0.33726 -0.15772 0.11302 0.00891 Iteration 1 RMS(Cart)= 0.00040053 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 0.00000 0.00004 -0.00004 0.00000 2.63731 R2 2.64463 0.00003 -0.00002 0.00002 0.00000 2.64463 R3 2.05843 -0.00001 -0.00001 0.00000 -0.00002 2.05841 R4 2.65583 0.00001 0.00002 -0.00003 -0.00001 2.65581 R5 2.05672 0.00000 0.00003 -0.00001 0.00001 2.05673 R6 2.66182 -0.00003 -0.00005 0.00003 -0.00003 2.66179 R7 2.80356 0.00004 0.00008 -0.00008 0.00000 2.80356 R8 2.64714 0.00000 -0.00001 -0.00001 -0.00002 2.64712 R9 2.83882 -0.00006 -0.00003 0.00001 -0.00002 2.83880 R10 2.63831 0.00000 0.00003 -0.00003 0.00000 2.63831 R11 2.05884 0.00000 0.00002 0.00000 0.00001 2.05886 R12 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05685 R13 2.10321 -0.00002 -0.00004 -0.00003 -0.00007 2.10314 R14 2.08984 0.00000 0.00005 -0.00003 0.00002 2.08986 R15 2.09530 -0.00001 0.00005 -0.00005 0.00000 2.09530 R16 2.70765 -0.00003 0.00001 -0.00003 -0.00002 2.70763 R17 2.09207 -0.00001 0.00002 -0.00004 -0.00002 2.09205 R18 3.17292 0.00008 0.00016 0.00000 0.00016 3.17308 R19 2.76876 -0.00016 -0.00001 -0.00013 -0.00014 2.76863 A1 2.09813 0.00001 -0.00002 0.00002 0.00000 2.09813 A2 2.09222 0.00000 -0.00004 0.00000 -0.00004 2.09218 A3 2.09283 0.00000 0.00006 -0.00002 0.00004 2.09287 A4 2.09962 -0.00002 0.00002 -0.00002 -0.00001 2.09961 A5 2.08984 0.00001 -0.00005 0.00003 -0.00002 2.08982 A6 2.09369 0.00001 0.00003 0.00000 0.00003 2.09372 A7 2.08226 0.00000 -0.00001 0.00002 0.00001 2.08227 A8 2.09670 0.00004 -0.00010 0.00002 -0.00008 2.09662 A9 2.10380 -0.00004 0.00011 -0.00003 0.00008 2.10387 A10 2.09507 0.00004 0.00001 0.00000 0.00001 2.09508 A11 2.08061 -0.00015 0.00000 -0.00003 -0.00003 2.08059 A12 2.10684 0.00011 -0.00001 0.00002 0.00001 2.10685 A13 2.09846 -0.00003 0.00002 -0.00003 -0.00001 2.09845 A14 2.09338 0.00001 -0.00001 0.00000 -0.00001 2.09338 A15 2.09134 0.00002 -0.00001 0.00003 0.00002 2.09135 A16 2.09264 0.00000 -0.00001 0.00002 0.00000 2.09264 A17 2.09532 0.00000 0.00005 -0.00002 0.00003 2.09535 A18 2.09521 0.00000 -0.00004 0.00000 -0.00003 2.09517 A19 1.91814 0.00000 0.00001 0.00001 0.00001 1.91815 A20 1.96191 -0.00001 -0.00005 -0.00004 -0.00009 1.96183 A21 1.82829 0.00000 0.00005 -0.00004 0.00001 1.82831 A22 1.97805 0.00005 0.00005 -0.00011 -0.00006 1.97799 A23 1.90103 -0.00015 0.00000 0.00001 0.00001 1.90104 A24 1.96510 -0.00002 -0.00005 -0.00013 -0.00018 1.96492 A25 1.79464 0.00007 -0.00010 0.00005 -0.00005 1.79459 A26 1.90190 0.00001 0.00012 0.00010 0.00023 1.90213 A27 1.91512 0.00005 -0.00003 0.00009 0.00006 1.91518 A28 1.91146 0.00008 0.00034 0.00013 0.00047 1.91193 A29 2.08364 -0.00006 0.00015 0.00025 0.00041 2.08405 D1 -0.00428 0.00000 -0.00006 -0.00001 -0.00008 -0.00435 D2 -3.13710 -0.00001 -0.00008 -0.00007 -0.00014 -3.13724 D3 3.13580 0.00000 -0.00005 0.00001 -0.00004 3.13576 D4 0.00297 0.00000 -0.00007 -0.00004 -0.00011 0.00286 D5 -0.01089 0.00000 0.00001 -0.00002 0.00000 -0.01089 D6 3.13661 0.00000 -0.00004 0.00007 0.00003 3.13664 D7 3.13223 0.00000 0.00001 -0.00005 -0.00004 3.13218 D8 -0.00346 0.00000 -0.00005 0.00004 -0.00001 -0.00347 D9 0.01698 0.00000 0.00005 0.00000 0.00005 0.01703 D10 -3.09344 -0.00001 0.00005 -0.00016 -0.00011 -3.09355 D11 -3.13340 0.00000 0.00006 0.00006 0.00012 -3.13328 D12 0.03936 -0.00001 0.00006 -0.00011 -0.00005 0.03932 D13 -0.01467 0.00001 0.00001 0.00004 0.00005 -0.01462 D14 3.08823 0.00000 0.00005 -0.00015 -0.00009 3.08813 D15 3.09562 0.00002 0.00000 0.00021 0.00021 3.09583 D16 -0.08467 0.00001 0.00005 0.00002 0.00007 -0.08460 D17 1.69167 0.00001 -0.00023 0.00064 0.00041 1.69208 D18 -0.33722 0.00001 -0.00027 0.00071 0.00044 -0.33679 D19 -1.41836 0.00000 -0.00023 0.00047 0.00024 -1.41812 D20 2.83593 -0.00001 -0.00027 0.00054 0.00027 2.83620 D21 -0.00033 -0.00001 -0.00005 -0.00008 -0.00013 -0.00046 D22 3.13908 -0.00001 -0.00008 -0.00011 -0.00019 3.13889 D23 -3.10264 0.00000 -0.00010 0.00012 0.00002 -3.10262 D24 0.03677 0.00001 -0.00012 0.00008 -0.00004 0.03673 D25 -2.82636 0.00002 0.00030 -0.00003 0.00027 -2.82609 D26 -0.84030 0.00005 0.00020 -0.00002 0.00018 -0.84012 D27 1.28807 -0.00001 0.00013 0.00002 0.00015 1.28822 D28 0.27627 0.00002 0.00035 -0.00023 0.00012 0.27639 D29 2.26233 0.00004 0.00025 -0.00021 0.00003 2.26236 D30 -1.89249 -0.00002 0.00018 -0.00017 0.00000 -1.89248 D31 0.01317 0.00000 0.00004 0.00006 0.00011 0.01328 D32 -3.13433 0.00000 0.00010 -0.00003 0.00008 -3.13426 D33 -3.12624 0.00000 0.00006 0.00010 0.00016 -3.12608 D34 0.00944 0.00000 0.00012 0.00001 0.00013 0.00957 D35 1.10440 -0.00009 -0.00016 -0.00039 -0.00055 1.10385 D36 -3.07575 -0.00006 -0.00016 -0.00048 -0.00064 -3.07639 D37 -1.05399 0.00001 -0.00008 -0.00030 -0.00038 -1.05436 D38 1.43257 -0.00005 -0.00002 0.00065 0.00062 1.43320 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002289 0.001800 NO RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-6.420323D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955646 -0.932364 -0.172925 2 6 0 1.679848 -1.486900 -0.060955 3 6 0 0.561045 -0.658463 0.131681 4 6 0 0.738755 0.737636 0.189707 5 6 0 2.022271 1.286573 0.073593 6 6 0 3.129781 0.454286 -0.099347 7 1 0 -1.027076 -1.325447 1.395306 8 1 0 3.818597 -1.581325 -0.316658 9 1 0 1.553818 -2.566589 -0.115217 10 6 0 -0.785307 -1.255211 0.311224 11 6 0 -0.465752 1.624909 0.326070 12 1 0 2.157606 2.366798 0.116168 13 1 0 4.126483 0.883691 -0.182372 14 1 0 -0.267825 2.679822 0.047881 15 16 0 -2.125150 -0.311705 -0.528903 16 8 0 -1.450445 1.222320 -0.633756 17 8 0 -3.203920 -0.305994 0.462421 18 1 0 -0.901754 1.596436 1.343263 19 1 0 -0.837241 -2.296727 -0.056979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395603 0.000000 3 C 2.429387 1.405396 0.000000 4 C 2.799109 2.428384 1.408560 0.000000 5 C 2.419844 2.797770 2.433459 1.400796 0.000000 6 C 1.399477 2.423217 2.808912 2.425045 1.396134 7 H 4.298365 3.078019 2.136292 2.971185 4.227067 8 H 1.089263 2.156048 3.415307 3.888369 3.406453 9 H 2.153867 1.088372 2.165063 3.416900 3.886123 10 C 3.785942 2.503834 1.483579 2.511766 3.794685 11 C 4.300536 3.799572 2.511153 1.502227 2.523584 12 H 3.406598 3.887237 3.420738 2.161646 1.089501 13 H 2.160788 3.408881 3.897334 3.411228 2.157670 14 H 4.846381 4.600745 3.440669 2.192123 2.680735 15 S 5.130928 4.009747 2.787877 3.133603 4.485376 16 O 4.926324 4.179320 2.858205 2.388641 3.544605 17 O 6.223846 5.051698 3.795864 4.087569 5.477274 18 H 4.855223 4.259514 2.948268 2.181627 3.202811 19 H 4.032483 2.644158 2.162107 3.428116 4.586273 6 7 8 9 10 6 C 0.000000 7 H 4.762446 0.000000 8 H 2.159954 5.145565 0.000000 9 H 3.407285 3.237765 2.478012 0.000000 10 C 4.291720 1.112933 4.657952 2.715339 0.000000 11 C 3.805154 3.187939 5.389683 4.673548 2.897832 12 H 2.156217 5.040939 4.305102 4.975580 4.670945 13 H 1.088438 5.824820 2.487797 4.304363 5.379983 14 H 4.064285 4.293507 5.915159 5.556061 3.977641 15 S 5.327810 2.436395 6.081538 4.334794 1.841520 16 O 4.674820 3.284426 5.976937 4.863158 2.733781 17 O 6.403856 2.578412 7.179775 5.299059 2.602607 18 H 4.431581 2.925032 5.927497 5.048541 3.034890 19 H 4.827746 1.757428 4.717633 2.406944 1.105905 11 12 13 14 15 11 C 0.000000 12 H 2.734312 0.000000 13 H 4.679373 2.482983 0.000000 14 H 1.108786 2.446500 4.752793 0.000000 15 S 2.689806 5.092396 6.374321 3.568133 0.000000 16 O 1.432818 3.858788 5.605402 1.996881 1.679123 17 O 3.353289 6.000806 7.454255 4.208040 1.465095 18 H 1.107063 3.385100 5.302710 1.803776 2.939848 19 H 3.957773 5.545048 5.896553 5.010117 2.412827 16 17 18 19 16 O 0.000000 17 O 2.571386 0.000000 18 H 2.085576 3.113694 0.000000 19 H 3.618340 3.135915 4.137820 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 2.998096 -0.931084 -0.162297 2 6 0 1.724997 -1.489789 -0.040738 3 6 0 0.605384 -0.665251 0.163566 4 6 0 0.779350 0.731239 0.223526 5 6 0 2.060147 1.284379 0.097743 6 6 0 3.168648 0.455907 -0.086778 7 1 0 -0.969772 -1.340185 1.439139 8 1 0 3.861743 -1.577050 -0.315054 9 1 0 1.601782 -2.569721 -0.096593 10 6 0 -0.737556 -1.266549 0.353196 11 6 0 -0.426626 1.614490 0.372442 12 1 0 2.192565 2.364904 0.141834 13 1 0 4.163291 0.888559 -0.177304 14 1 0 -0.234303 2.670682 0.095179 15 16 0 -2.087436 -0.325082 -0.473036 16 8 0 -1.418316 1.211251 -0.579879 17 8 0 -3.157647 -0.325101 0.527538 18 1 0 -0.853771 1.582186 1.393272 19 1 0 -0.789495 -2.307312 -0.017130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255216 0.6885653 0.5673156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1005522034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000001 0.000046 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677786027E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000013066 -0.000016751 0.000000108 2 6 0.000031490 -0.000012641 -0.000006367 3 6 -0.000017749 0.000006695 -0.000003934 4 6 0.000005070 0.000001370 0.000017325 5 6 0.000027483 0.000005325 -0.000006307 6 6 -0.000008086 0.000018467 0.000000612 7 1 -0.000003702 0.000001582 -0.000002191 8 1 0.000001984 0.000004013 0.000000827 9 1 -0.000001701 0.000001535 0.000001145 10 6 -0.000029750 -0.000003216 -0.000008241 11 6 -0.000047677 0.000028886 -0.000010903 12 1 -0.000001865 0.000000405 0.000000514 13 1 0.000001242 -0.000004105 -0.000000011 14 1 0.000007999 -0.000013986 0.000001023 15 16 -0.000067007 -0.000012794 0.000089180 16 8 0.000016170 0.000004202 0.000004630 17 8 0.000086943 -0.000006948 -0.000075766 18 1 0.000014975 -0.000005960 -0.000002987 19 1 -0.000002752 0.000003922 0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089180 RMS 0.000024654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000115310 RMS 0.000024135 Search for a local minimum. Step number 26 out of a maximum of 96 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 11 10 13 12 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -9.03D-08 DEPred=-6.42D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.64D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 -1 0 -1 1 0 -1 0 ITU= 1 1 1 0 -1 0 Eigenvalues --- 0.00324 0.00839 0.01474 0.01726 0.02052 Eigenvalues --- 0.02087 0.02090 0.02113 0.02117 0.02126 Eigenvalues --- 0.02346 0.04938 0.06772 0.06954 0.09093 Eigenvalues --- 0.10119 0.11717 0.13091 0.15797 0.15983 Eigenvalues --- 0.16001 0.16049 0.18069 0.18392 0.22001 Eigenvalues --- 0.22638 0.23056 0.23839 0.24985 0.28102 Eigenvalues --- 0.28434 0.32566 0.32843 0.33363 0.34081 Eigenvalues --- 0.34903 0.34933 0.34988 0.35062 0.36017 Eigenvalues --- 0.37950 0.42186 0.44061 0.44667 0.46191 Eigenvalues --- 0.47212 0.54126 0.74051 0.95855 1.03584 Eigenvalues --- 5.71016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.49413976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26108 -0.15801 -0.21794 0.09143 0.02344 Iteration 1 RMS(Cart)= 0.00009006 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 0.00000 -0.00001 0.00000 -0.00001 2.63730 R2 2.64463 0.00002 0.00001 0.00002 0.00003 2.64465 R3 2.05841 0.00000 -0.00001 0.00001 0.00000 2.05840 R4 2.65581 0.00002 0.00002 0.00003 0.00005 2.65587 R5 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R6 2.66179 0.00000 -0.00001 0.00002 0.00000 2.66180 R7 2.80356 0.00003 0.00003 0.00000 0.00004 2.80360 R8 2.64712 0.00001 0.00001 0.00002 0.00003 2.64715 R9 2.83880 -0.00001 -0.00001 0.00006 0.00005 2.83885 R10 2.63831 -0.00001 -0.00001 0.00000 -0.00001 2.63830 R11 2.05886 0.00000 0.00001 0.00000 0.00000 2.05886 R12 2.05685 0.00000 -0.00001 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00001 2.10313 R14 2.08986 0.00000 0.00001 -0.00001 0.00000 2.08986 R15 2.09530 -0.00001 -0.00001 -0.00002 -0.00003 2.09527 R16 2.70763 -0.00003 -0.00003 -0.00003 -0.00006 2.70757 R17 2.09205 -0.00001 -0.00002 -0.00001 -0.00003 2.09202 R18 3.17308 0.00001 0.00011 -0.00003 0.00008 3.17316 R19 2.76863 -0.00012 -0.00008 -0.00007 -0.00015 2.76848 A1 2.09813 0.00001 0.00000 0.00001 0.00001 2.09814 A2 2.09218 0.00000 0.00000 0.00002 0.00002 2.09220 A3 2.09287 -0.00001 0.00000 -0.00003 -0.00002 2.09285 A4 2.09961 -0.00001 0.00000 0.00000 -0.00001 2.09961 A5 2.08982 0.00001 0.00000 0.00001 0.00001 2.08983 A6 2.09372 0.00000 0.00000 -0.00001 0.00000 2.09372 A7 2.08227 -0.00001 -0.00001 0.00000 -0.00001 2.08226 A8 2.09662 0.00003 -0.00004 0.00002 -0.00002 2.09660 A9 2.10387 -0.00002 0.00005 -0.00001 0.00003 2.10391 A10 2.09508 0.00002 0.00001 0.00000 0.00001 2.09510 A11 2.08059 -0.00007 -0.00001 -0.00001 -0.00002 2.08057 A12 2.10685 0.00005 0.00000 0.00001 0.00000 2.10686 A13 2.09845 -0.00002 0.00000 -0.00001 -0.00001 2.09844 A14 2.09338 0.00001 -0.00001 0.00000 -0.00001 2.09336 A15 2.09135 0.00001 0.00002 0.00001 0.00002 2.09138 A16 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09535 -0.00001 0.00000 -0.00002 -0.00002 2.09533 A18 2.09517 0.00000 0.00000 0.00002 0.00002 2.09519 A19 1.91815 0.00001 0.00002 -0.00002 0.00001 1.91815 A20 1.96183 0.00001 0.00000 0.00000 0.00000 1.96183 A21 1.82831 0.00000 0.00003 -0.00003 0.00001 1.82832 A22 1.97799 0.00002 -0.00004 -0.00004 -0.00008 1.97791 A23 1.90104 -0.00008 -0.00002 0.00003 0.00001 1.90105 A24 1.96492 -0.00001 -0.00006 -0.00007 -0.00013 1.96479 A25 1.79459 0.00004 0.00000 0.00004 0.00003 1.79462 A26 1.90213 0.00000 0.00008 0.00002 0.00010 1.90223 A27 1.91518 0.00003 0.00005 0.00003 0.00009 1.91527 A28 1.91193 0.00002 0.00021 -0.00004 0.00017 1.91210 A29 2.08405 -0.00008 0.00005 -0.00001 0.00004 2.08409 D1 -0.00435 0.00000 -0.00003 0.00000 -0.00004 -0.00439 D2 -3.13724 0.00000 -0.00005 0.00002 -0.00003 -3.13727 D3 3.13576 0.00000 -0.00003 0.00000 -0.00003 3.13572 D4 0.00286 0.00000 -0.00005 0.00002 -0.00003 0.00284 D5 -0.01089 0.00000 0.00001 0.00002 0.00003 -0.01087 D6 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D7 3.13218 0.00000 0.00000 0.00002 0.00002 3.13221 D8 -0.00347 0.00000 0.00000 0.00000 0.00000 -0.00347 D9 0.01703 0.00000 0.00001 -0.00002 -0.00001 0.01702 D10 -3.09355 -0.00001 -0.00002 0.00002 0.00000 -3.09356 D11 -3.13328 0.00000 0.00003 -0.00004 -0.00001 -3.13330 D12 0.03932 -0.00001 0.00000 -0.00001 -0.00001 0.03931 D13 -0.01462 0.00001 0.00004 0.00002 0.00006 -0.01456 D14 3.08813 0.00000 -0.00003 -0.00003 -0.00006 3.08807 D15 3.09583 0.00001 0.00007 -0.00001 0.00006 3.09589 D16 -0.08460 0.00001 0.00000 -0.00006 -0.00007 -0.08467 D17 1.69208 0.00001 0.00006 -0.00002 0.00005 1.69212 D18 -0.33679 0.00000 0.00001 0.00003 0.00003 -0.33675 D19 -1.41812 0.00000 0.00003 0.00002 0.00005 -1.41807 D20 2.83620 0.00000 -0.00002 0.00006 0.00004 2.83624 D21 -0.00046 -0.00001 -0.00007 0.00000 -0.00007 -0.00053 D22 3.13889 0.00000 -0.00008 0.00002 -0.00007 3.13882 D23 -3.10262 0.00000 0.00001 0.00005 0.00005 -3.10257 D24 0.03673 0.00000 -0.00001 0.00006 0.00006 0.03679 D25 -2.82609 0.00001 0.00006 0.00004 0.00010 -2.82599 D26 -0.84012 0.00003 0.00002 0.00008 0.00010 -0.84002 D27 1.28822 0.00000 0.00003 0.00010 0.00013 1.28835 D28 0.27639 0.00001 -0.00002 -0.00001 -0.00002 0.27637 D29 2.26236 0.00002 -0.00006 0.00003 -0.00002 2.26234 D30 -1.89248 -0.00001 -0.00005 0.00005 0.00001 -1.89247 D31 0.01328 0.00000 0.00004 -0.00002 0.00003 0.01330 D32 -3.13426 0.00000 0.00005 0.00000 0.00005 -3.13420 D33 -3.12608 0.00000 0.00006 -0.00003 0.00002 -3.12605 D34 0.00957 0.00000 0.00007 -0.00001 0.00005 0.00962 D35 1.10385 -0.00004 0.00001 -0.00011 -0.00010 1.10375 D36 -3.07639 -0.00003 -0.00005 -0.00013 -0.00017 -3.07656 D37 -1.05436 0.00001 0.00007 -0.00007 0.00000 -1.05437 D38 1.43320 -0.00001 -0.00003 0.00013 0.00010 1.43329 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-1.926782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4651 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8731 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.299 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7378 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9614 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3054 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1274 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5431 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0394 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2087 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.7139 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.2325 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9416 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8258 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8996 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.055 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0446 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9018 -DE/DX = 0.0 ! ! A20 A(3,10,19) 112.4043 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7544 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3306 -DE/DX = 0.0 ! ! A23 A(4,11,16) 108.9217 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 112.5815 -DE/DX = 0.0 ! ! A25 A(14,11,16) 102.8225 -DE/DX = 0.0 ! ! A26 A(14,11,18) 108.9838 -DE/DX = 0.0 ! ! A27 A(16,11,18) 109.7318 -DE/DX = 0.0 ! ! A28 A(16,15,17) 109.5456 -DE/DX = 0.0 ! ! A29 A(11,16,15) 119.4072 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.2493 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7507 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1641 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6242 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7162 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.461 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1986 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9758 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2476 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5239 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2527 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8375 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9371 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3783 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8472 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9489 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -19.2964 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -81.2522 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 162.5025 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0264 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8453 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -177.7671 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 2.1047 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -161.9231 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -48.1353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 73.8096 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 15.836 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 129.6239 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -108.4312 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.7607 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.5797 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.1112 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.5485 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 63.2457 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -176.2641 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -60.4107 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 82.1162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955646 -0.932364 -0.172925 2 6 0 1.679848 -1.486900 -0.060955 3 6 0 0.561045 -0.658463 0.131681 4 6 0 0.738755 0.737636 0.189707 5 6 0 2.022271 1.286573 0.073593 6 6 0 3.129781 0.454286 -0.099347 7 1 0 -1.027076 -1.325447 1.395306 8 1 0 3.818597 -1.581325 -0.316658 9 1 0 1.553818 -2.566589 -0.115217 10 6 0 -0.785307 -1.255211 0.311224 11 6 0 -0.465752 1.624909 0.326070 12 1 0 2.157606 2.366798 0.116168 13 1 0 4.126483 0.883691 -0.182372 14 1 0 -0.267825 2.679822 0.047881 15 16 0 -2.125150 -0.311705 -0.528903 16 8 0 -1.450445 1.222320 -0.633756 17 8 0 -3.203920 -0.305994 0.462421 18 1 0 -0.901754 1.596436 1.343263 19 1 0 -0.837241 -2.296727 -0.056979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395603 0.000000 3 C 2.429387 1.405396 0.000000 4 C 2.799109 2.428384 1.408560 0.000000 5 C 2.419844 2.797770 2.433459 1.400796 0.000000 6 C 1.399477 2.423217 2.808912 2.425045 1.396134 7 H 4.298365 3.078019 2.136292 2.971185 4.227067 8 H 1.089263 2.156048 3.415307 3.888369 3.406453 9 H 2.153867 1.088372 2.165063 3.416900 3.886123 10 C 3.785942 2.503834 1.483579 2.511766 3.794685 11 C 4.300536 3.799572 2.511153 1.502227 2.523584 12 H 3.406598 3.887237 3.420738 2.161646 1.089501 13 H 2.160788 3.408881 3.897334 3.411228 2.157670 14 H 4.846381 4.600745 3.440669 2.192123 2.680735 15 S 5.130928 4.009747 2.787877 3.133603 4.485376 16 O 4.926324 4.179320 2.858205 2.388641 3.544605 17 O 6.223846 5.051698 3.795864 4.087569 5.477274 18 H 4.855223 4.259514 2.948268 2.181627 3.202811 19 H 4.032483 2.644158 2.162107 3.428116 4.586273 6 7 8 9 10 6 C 0.000000 7 H 4.762446 0.000000 8 H 2.159954 5.145565 0.000000 9 H 3.407285 3.237765 2.478012 0.000000 10 C 4.291720 1.112933 4.657952 2.715339 0.000000 11 C 3.805154 3.187939 5.389683 4.673548 2.897832 12 H 2.156217 5.040939 4.305102 4.975580 4.670945 13 H 1.088438 5.824820 2.487797 4.304363 5.379983 14 H 4.064285 4.293507 5.915159 5.556061 3.977641 15 S 5.327810 2.436395 6.081538 4.334794 1.841520 16 O 4.674820 3.284426 5.976937 4.863158 2.733781 17 O 6.403856 2.578412 7.179775 5.299059 2.602607 18 H 4.431581 2.925032 5.927497 5.048541 3.034890 19 H 4.827746 1.757428 4.717633 2.406944 1.105905 11 12 13 14 15 11 C 0.000000 12 H 2.734312 0.000000 13 H 4.679373 2.482983 0.000000 14 H 1.108786 2.446500 4.752793 0.000000 15 S 2.689806 5.092396 6.374321 3.568133 0.000000 16 O 1.432818 3.858788 5.605402 1.996881 1.679123 17 O 3.353289 6.000806 7.454255 4.208040 1.465095 18 H 1.107063 3.385100 5.302710 1.803776 2.939848 19 H 3.957773 5.545048 5.896553 5.010117 2.412827 16 17 18 19 16 O 0.000000 17 O 2.571386 0.000000 18 H 2.085576 3.113694 0.000000 19 H 3.618340 3.135915 4.137820 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 2.998096 -0.931084 -0.162297 2 6 0 1.724997 -1.489789 -0.040738 3 6 0 0.605384 -0.665251 0.163566 4 6 0 0.779350 0.731239 0.223526 5 6 0 2.060147 1.284379 0.097743 6 6 0 3.168648 0.455907 -0.086778 7 1 0 -0.969772 -1.340185 1.439139 8 1 0 3.861743 -1.577050 -0.315054 9 1 0 1.601782 -2.569721 -0.096593 10 6 0 -0.737556 -1.266549 0.353196 11 6 0 -0.426626 1.614490 0.372442 12 1 0 2.192565 2.364904 0.141834 13 1 0 4.163291 0.888559 -0.177304 14 1 0 -0.234303 2.670682 0.095179 15 16 0 -2.087436 -0.325082 -0.473036 16 8 0 -1.418316 1.211251 -0.579879 17 8 0 -3.157647 -0.325101 0.527538 18 1 0 -0.853771 1.582186 1.393272 19 1 0 -0.789495 -2.307312 -0.017130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255216 0.6885653 0.5673156 ********************************************************************** 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 -- -1.16071 -1.11125 -1.07098 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51841 -0.49441 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45465 -0.44917 -0.40689 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19063 0.19570 0.19952 0.20469 0.20765 Alpha virt. eigenvalues -- 0.20972 0.21362 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22956 0.23358 0.26544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207580 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611887 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845409 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779728 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558769 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811369 Mulliken charges: 1 1 C -0.111152 2 C -0.207580 3 C 0.095708 4 C -0.100430 5 C -0.125090 6 C -0.166733 7 H 0.209154 8 H 0.145876 9 H 0.153592 10 C -0.611887 11 C -0.020754 12 H 0.148906 13 H 0.150862 14 H 0.154591 15 S 1.220272 16 O -0.558769 17 O -0.703618 18 H 0.138420 19 H 0.188631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034725 2 C -0.053988 3 C 0.095708 4 C -0.100430 5 C 0.023817 6 C -0.015872 10 C -0.214103 11 C 0.272256 15 S 1.220272 16 O -0.558769 17 O -0.703618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9223 Z= -0.8332 Tot= 4.1614 N-N= 3.411005522034D+02 E-N=-6.104189645967D+02 KE=-3.436833146907D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|YRT13|16-Oct-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.9556462008,-0.9323643323,-0.172924853|C,1.679848 252,-1.4869004938,-0.060955121|C,0.5610452763,-0.6584634154,0.13168104 18|C,0.7387550716,0.7376360556,0.1897072722|C,2.0222711208,1.286573496 7,0.073592656|C,3.1297809386,0.4542856659,-0.0993470766|H,-1.027075923 2,-1.3254470943,1.395306052|H,3.8185966927,-1.5813250272,-0.3166583656 |H,1.5538179987,-2.5665885854,-0.1152165803|C,-0.7853067583,-1.2552111 796,0.3112239614|C,-0.4657518899,1.6249094029,0.3260704714|H,2.1576062 223,2.366797601,0.1161683493|H,4.1264826227,0.8836912668,-0.1823723123 |H,-0.2678247131,2.6798224038,0.0478808838|S,-2.1251497157,-0.31170537 77,-0.5289032671|O,-1.4504447995,1.222319987,-0.6337564349|O,-3.203919 9278,-0.3059940871,0.4624214863|H,-0.9017541874,1.5964359157,1.3432628 411|H,-0.8372408616,-2.2967272626,-0.0569786646||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0789678|RMSD=3.533e-009|RMSF=2.465e-005|Dipole=1.5 641383,-0.3684264,-0.3134505|PG=C01 [X(C8H8O2S1)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 14:43:16 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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9556462008,-0.9323643323,-0.172924853 C,0,1.679848252,-1.4869004938,-0.060955121 C,0,0.5610452763,-0.6584634154,0.1316810418 C,0,0.7387550716,0.7376360556,0.1897072722 C,0,2.0222711208,1.2865734967,0.073592656 C,0,3.1297809386,0.4542856659,-0.0993470766 H,0,-1.0270759232,-1.3254470943,1.395306052 H,0,3.8185966927,-1.5813250272,-0.3166583656 H,0,1.5538179987,-2.5665885854,-0.1152165803 C,0,-0.7853067583,-1.2552111796,0.3112239614 C,0,-0.4657518899,1.6249094029,0.3260704714 H,0,2.1576062223,2.366797601,0.1161683493 H,0,4.1264826227,0.8836912668,-0.1823723123 H,0,-0.2678247131,2.6798224038,0.0478808838 S,0,-2.1251497157,-0.3117053777,-0.5289032671 O,0,-1.4504447995,1.222319987,-0.6337564349 O,0,-3.2039199278,-0.3059940871,0.4624214863 H,0,-0.9017541874,1.5964359157,1.3432628411 H,0,-0.8372408616,-2.2967272626,-0.0569786646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4651 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2141 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8731 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9127 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.299 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7378 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9614 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3054 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1274 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5431 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0394 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2087 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7139 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2325 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9416 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8258 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8996 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.055 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0446 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9018 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 112.4043 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.7544 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 113.3306 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 108.9217 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 112.5815 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 102.8225 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 108.9838 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 109.7318 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 109.5456 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 119.4072 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2493 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7507 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6656 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1641 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6242 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7162 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.461 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1986 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9758 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2476 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5239 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2527 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8375 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9371 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3783 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8472 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9489 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -19.2964 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -81.2522 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 162.5025 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.0264 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.8453 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -177.7671 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 2.1047 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -161.9231 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -48.1353 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 73.8096 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 15.836 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 129.6239 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -108.4312 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7607 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.5797 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.1112 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.5485 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 63.2457 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -176.2641 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -60.4107 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 82.1162 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 2.955646 -0.932364 -0.172925 2 6 0 1.679848 -1.486900 -0.060955 3 6 0 0.561045 -0.658463 0.131681 4 6 0 0.738755 0.737636 0.189707 5 6 0 2.022271 1.286573 0.073593 6 6 0 3.129781 0.454286 -0.099347 7 1 0 -1.027076 -1.325447 1.395306 8 1 0 3.818597 -1.581325 -0.316658 9 1 0 1.553818 -2.566589 -0.115217 10 6 0 -0.785307 -1.255211 0.311224 11 6 0 -0.465752 1.624909 0.326070 12 1 0 2.157606 2.366798 0.116168 13 1 0 4.126483 0.883691 -0.182372 14 1 0 -0.267825 2.679822 0.047881 15 16 0 -2.125150 -0.311705 -0.528903 16 8 0 -1.450445 1.222320 -0.633756 17 8 0 -3.203920 -0.305994 0.462421 18 1 0 -0.901754 1.596436 1.343263 19 1 0 -0.837241 -2.296727 -0.056979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395603 0.000000 3 C 2.429387 1.405396 0.000000 4 C 2.799109 2.428384 1.408560 0.000000 5 C 2.419844 2.797770 2.433459 1.400796 0.000000 6 C 1.399477 2.423217 2.808912 2.425045 1.396134 7 H 4.298365 3.078019 2.136292 2.971185 4.227067 8 H 1.089263 2.156048 3.415307 3.888369 3.406453 9 H 2.153867 1.088372 2.165063 3.416900 3.886123 10 C 3.785942 2.503834 1.483579 2.511766 3.794685 11 C 4.300536 3.799572 2.511153 1.502227 2.523584 12 H 3.406598 3.887237 3.420738 2.161646 1.089501 13 H 2.160788 3.408881 3.897334 3.411228 2.157670 14 H 4.846381 4.600745 3.440669 2.192123 2.680735 15 S 5.130928 4.009747 2.787877 3.133603 4.485376 16 O 4.926324 4.179320 2.858205 2.388641 3.544605 17 O 6.223846 5.051698 3.795864 4.087569 5.477274 18 H 4.855223 4.259514 2.948268 2.181627 3.202811 19 H 4.032483 2.644158 2.162107 3.428116 4.586273 6 7 8 9 10 6 C 0.000000 7 H 4.762446 0.000000 8 H 2.159954 5.145565 0.000000 9 H 3.407285 3.237765 2.478012 0.000000 10 C 4.291720 1.112933 4.657952 2.715339 0.000000 11 C 3.805154 3.187939 5.389683 4.673548 2.897832 12 H 2.156217 5.040939 4.305102 4.975580 4.670945 13 H 1.088438 5.824820 2.487797 4.304363 5.379983 14 H 4.064285 4.293507 5.915159 5.556061 3.977641 15 S 5.327810 2.436395 6.081538 4.334794 1.841520 16 O 4.674820 3.284426 5.976937 4.863158 2.733781 17 O 6.403856 2.578412 7.179775 5.299059 2.602607 18 H 4.431581 2.925032 5.927497 5.048541 3.034890 19 H 4.827746 1.757428 4.717633 2.406944 1.105905 11 12 13 14 15 11 C 0.000000 12 H 2.734312 0.000000 13 H 4.679373 2.482983 0.000000 14 H 1.108786 2.446500 4.752793 0.000000 15 S 2.689806 5.092396 6.374321 3.568133 0.000000 16 O 1.432818 3.858788 5.605402 1.996881 1.679123 17 O 3.353289 6.000806 7.454255 4.208040 1.465095 18 H 1.107063 3.385100 5.302710 1.803776 2.939848 19 H 3.957773 5.545048 5.896553 5.010117 2.412827 16 17 18 19 16 O 0.000000 17 O 2.571386 0.000000 18 H 2.085576 3.113694 0.000000 19 H 3.618340 3.135915 4.137820 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 2.998096 -0.931084 -0.162297 2 6 0 1.724997 -1.489789 -0.040738 3 6 0 0.605384 -0.665251 0.163566 4 6 0 0.779350 0.731239 0.223526 5 6 0 2.060147 1.284379 0.097743 6 6 0 3.168648 0.455907 -0.086778 7 1 0 -0.969772 -1.340185 1.439139 8 1 0 3.861743 -1.577050 -0.315054 9 1 0 1.601782 -2.569721 -0.096593 10 6 0 -0.737556 -1.266549 0.353196 11 6 0 -0.426626 1.614490 0.372442 12 1 0 2.192565 2.364904 0.141834 13 1 0 4.163291 0.888559 -0.177304 14 1 0 -0.234303 2.670682 0.095179 15 16 0 -2.087436 -0.325082 -0.473036 16 8 0 -1.418316 1.211251 -0.579879 17 8 0 -3.157647 -0.325101 0.527538 18 1 0 -0.853771 1.582186 1.393272 19 1 0 -0.789495 -2.307312 -0.017130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255216 0.6885653 0.5673156 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1005522034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\xylylene_frozenreopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677786030E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16071 -1.11125 -1.07098 -1.00381 -0.98289 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51841 -0.49441 Alpha occ. eigenvalues -- -0.47522 -0.46835 -0.45465 -0.44917 -0.40689 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35816 -0.32693 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01079 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11187 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19063 0.19570 0.19952 0.20469 0.20765 Alpha virt. eigenvalues -- 0.20972 0.21362 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22956 0.23358 0.26544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207580 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904292 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100430 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790846 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846408 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611887 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849138 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845409 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779728 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558768 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811369 Mulliken charges: 1 1 C -0.111152 2 C -0.207580 3 C 0.095708 4 C -0.100430 5 C -0.125090 6 C -0.166733 7 H 0.209154 8 H 0.145876 9 H 0.153592 10 C -0.611887 11 C -0.020754 12 H 0.148906 13 H 0.150862 14 H 0.154591 15 S 1.220272 16 O -0.558768 17 O -0.703618 18 H 0.138420 19 H 0.188631 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034725 2 C -0.053988 3 C 0.095708 4 C -0.100430 5 C 0.023817 6 C -0.015872 10 C -0.214103 11 C 0.272256 15 S 1.220272 16 O -0.558768 17 O -0.703618 APT charges: 1 1 C -0.104338 2 C -0.271656 3 C 0.210361 4 C -0.146009 5 C -0.105653 6 C -0.263758 7 H 0.207795 8 H 0.181979 9 H 0.180922 10 C -0.820906 11 C 0.101541 12 H 0.173435 13 H 0.194153 14 H 0.129612 15 S 1.587554 16 O -0.760327 17 O -0.817186 18 H 0.108405 19 H 0.214054 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077641 2 C -0.090734 3 C 0.210361 4 C -0.146009 5 C 0.067781 6 C -0.069605 10 C -0.399058 11 C 0.339558 15 S 1.587554 16 O -0.760327 17 O -0.817186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9223 Z= -0.8332 Tot= 4.1614 N-N= 3.411005522034D+02 E-N=-6.104189646111D+02 KE=-3.436833146772D+01 Exact polarizability: 142.018 3.479 102.856 -8.205 -0.303 38.577 Approx polarizability: 106.389 5.821 95.493 -10.285 -0.280 30.857 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 --- -0.5809 -0.4810 -0.0432 0.8513 1.8840 2.3409 Low frequencies --- 46.4293 115.7647 147.1682 Diagonal vibrational polarizability: 36.6153627 35.2181035 53.6944221 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.4286 115.7646 147.1682 Red. masses -- 5.4249 4.9171 3.6155 Frc consts -- 0.0069 0.0388 0.0461 IR Inten -- 4.4995 3.4590 5.3500 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.04 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.7499 270.8397 296.5928 Red. masses -- 3.8972 4.8913 5.1570 Frc consts -- 0.1287 0.2114 0.2673 IR Inten -- 13.4510 3.1949 19.9374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.30 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.30 -0.10 0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1288 351.4314 431.1719 Red. masses -- 3.8780 4.5259 3.4647 Frc consts -- 0.2659 0.3293 0.3795 IR Inten -- 7.6041 13.1100 39.4424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.02 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6498 468.6222 558.3169 Red. masses -- 3.0391 3.5939 4.0353 Frc consts -- 0.3556 0.4650 0.7411 IR Inten -- 9.9054 0.2460 5.8628 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4868 643.5064 692.1866 Red. masses -- 5.4961 7.7048 4.5236 Frc consts -- 1.0837 1.8798 1.2770 IR Inten -- 5.6337 72.1822 23.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.01 -0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.7908 798.4169 831.0156 Red. masses -- 4.8006 1.2224 5.2354 Frc consts -- 1.5605 0.4591 2.1302 IR Inten -- 26.7456 50.0013 8.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.15 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7685 881.3092 902.3575 Red. masses -- 1.7941 2.9487 1.4701 Frc consts -- 0.7868 1.3494 0.7053 IR Inten -- 82.8032 5.0173 11.7119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1389 971.6171 984.8616 Red. masses -- 1.5609 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7971 6.7539 0.6996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1560 1067.8180 1084.6076 Red. masses -- 1.8523 6.4352 2.4118 Frc consts -- 1.1990 4.3232 1.6716 IR Inten -- 80.4077 150.3615 78.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.11 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.20 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.20 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.09 0.00 -0.07 -0.32 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0130 1131.4075 1150.4652 Red. masses -- 2.5036 1.3003 1.4232 Frc consts -- 1.7979 0.9807 1.1098 IR Inten -- 7.1195 20.5693 8.3687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.34 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8548 1199.9483 1236.7814 Red. masses -- 1.4207 1.1320 1.2294 Frc consts -- 1.1202 0.9603 1.1080 IR Inten -- 9.1102 54.8862 25.8042 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.39 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9348 1265.1696 1268.6125 Red. masses -- 1.2914 1.2161 1.1291 Frc consts -- 1.1811 1.1468 1.0706 IR Inten -- 29.9132 18.3282 26.2983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 0.00 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.28 -0.04 -0.04 -0.13 -0.01 0.00 0.05 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.45 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.9148 1294.1687 1354.1471 Red. masses -- 1.8462 1.5717 4.1423 Frc consts -- 1.7625 1.5510 4.4753 IR Inten -- 24.2342 39.6521 5.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.13 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.08 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.15 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1864 1532.3814 1638.8080 Red. masses -- 4.9343 5.0452 10.4084 Frc consts -- 6.4559 6.9801 16.4699 IR Inten -- 14.7147 38.9040 4.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.18 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9293 2652.9455 2655.2578 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5748 4.4962 4.5096 IR Inten -- 16.8064 65.8092 89.6570 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 0.07 0.04 -0.33 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.23 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.13 -0.01 -0.32 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.24 -0.07 46 47 48 A A A Frequencies -- 2719.9196 2734.2584 2747.4168 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5586 4.6263 4.7569 IR Inten -- 60.5078 89.8007 13.9990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 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 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0873 2757.7741 2766.7453 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.6856 213.2535 135.9101 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.70 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.063132621.016763181.19414 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42552 0.68857 0.56732 Zero-point vibrational energy 356050.7 (Joules/Mol) 85.09816 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.80 166.56 211.74 340.63 389.68 (Kelvin) 426.73 490.81 505.63 620.36 641.19 674.24 803.29 832.31 925.86 995.90 1068.71 1148.74 1195.64 1241.33 1268.01 1298.29 1365.60 1397.94 1416.99 1508.06 1536.35 1560.51 1588.43 1627.84 1655.26 1664.45 1726.46 1779.45 1792.62 1820.29 1825.25 1831.44 1862.02 1948.31 2144.04 2204.75 2357.88 2373.88 3816.99 3820.32 3913.35 3933.98 3952.92 3959.63 3967.82 3980.72 Zero-point correction= 0.135613 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100430 Sum of electronic and zero-point Energies= 0.056645 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.793 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.321 Vibration 1 0.595 1.979 4.964 Vibration 2 0.608 1.936 3.170 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.639132D-46 -46.194409 -106.366558 Total V=0 0.152371D+17 16.182901 37.262507 Vib (Bot) 0.837327D-60 -60.077105 -138.332646 Vib (Bot) 1 0.445398D+01 0.648748 1.493798 Vib (Bot) 2 0.176699D+01 0.247233 0.569276 Vib (Bot) 3 0.137892D+01 0.139539 0.321301 Vib (Bot) 4 0.829439D+00 -0.081216 -0.187006 Vib (Bot) 5 0.713259D+00 -0.146753 -0.337911 Vib (Bot) 6 0.642429D+00 -0.192175 -0.442499 Vib (Bot) 7 0.543937D+00 -0.264452 -0.608923 Vib (Bot) 8 0.524506D+00 -0.280249 -0.645298 Vib (Bot) 9 0.403735D+00 -0.393903 -0.906996 Vib (Bot) 10 0.386158D+00 -0.413235 -0.951508 Vib (Bot) 11 0.360354D+00 -0.443271 -1.020668 Vib (Bot) 12 0.278833D+00 -0.554656 -1.277143 Vib (Bot) 13 0.263814D+00 -0.578702 -1.332510 Vib (V=0) 0.199621D+03 2.300206 5.296419 Vib (V=0) 1 0.498196D+01 0.697400 1.605823 Vib (V=0) 2 0.233637D+01 0.368541 0.848597 Vib (V=0) 3 0.196677D+01 0.293754 0.676394 Vib (V=0) 4 0.146849D+01 0.166870 0.384233 Vib (V=0) 5 0.137106D+01 0.137055 0.315581 Vib (V=0) 6 0.131407D+01 0.118620 0.273132 Vib (V=0) 7 0.123883D+01 0.093011 0.214166 Vib (V=0) 8 0.122464D+01 0.088009 0.202649 Vib (V=0) 9 0.114265D+01 0.057914 0.133352 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047790 0.110041 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891623D+06 5.950181 13.700799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013065 -0.000016750 0.000000107 2 6 0.000031489 -0.000012641 -0.000006367 3 6 -0.000017749 0.000006694 -0.000003935 4 6 0.000005071 0.000001371 0.000017323 5 6 0.000027482 0.000005325 -0.000006306 6 6 -0.000008086 0.000018467 0.000000613 7 1 -0.000003702 0.000001583 -0.000002191 8 1 0.000001984 0.000004013 0.000000828 9 1 -0.000001701 0.000001535 0.000001146 10 6 -0.000029752 -0.000003217 -0.000008241 11 6 -0.000047677 0.000028886 -0.000010903 12 1 -0.000001865 0.000000405 0.000000514 13 1 0.000001242 -0.000004105 -0.000000011 14 1 0.000007999 -0.000013986 0.000001023 15 16 -0.000067005 -0.000012792 0.000089177 16 8 0.000016170 0.000004201 0.000004631 17 8 0.000086943 -0.000006949 -0.000075764 18 1 0.000014975 -0.000005960 -0.000002987 19 1 -0.000002752 0.000003921 0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089177 RMS 0.000024654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115309 RMS 0.000024136 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 --- 0.00337 0.00632 0.00838 0.01164 0.01235 Eigenvalues --- 0.01850 0.02210 0.02343 0.02734 0.02787 Eigenvalues --- 0.03009 0.04316 0.05048 0.05491 0.08252 Eigenvalues --- 0.08367 0.09070 0.09925 0.10926 0.11041 Eigenvalues --- 0.11087 0.11638 0.14545 0.15185 0.15336 Eigenvalues --- 0.15766 0.16438 0.16996 0.21075 0.22098 Eigenvalues --- 0.24422 0.25167 0.25521 0.25755 0.26420 Eigenvalues --- 0.26491 0.27162 0.27712 0.28118 0.34236 Eigenvalues --- 0.38041 0.39571 0.46379 0.47885 0.52699 Eigenvalues --- 0.53161 0.53617 0.67718 0.75325 1.06054 Eigenvalues --- 7.47051 Angle between quadratic step and forces= 69.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 0.00000 0.00000 -0.00006 -0.00006 2.63724 R2 2.64463 0.00002 0.00000 0.00006 0.00006 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65581 0.00002 0.00000 0.00009 0.00009 2.65590 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66179 0.00000 0.00000 -0.00002 -0.00002 2.66178 R7 2.80356 0.00003 0.00000 0.00003 0.00003 2.80359 R8 2.64712 0.00001 0.00000 0.00007 0.00007 2.64719 R9 2.83880 -0.00001 0.00000 0.00008 0.00008 2.83888 R10 2.63831 -0.00001 0.00000 -0.00006 -0.00006 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08984 R15 2.09530 -0.00001 0.00000 -0.00005 -0.00005 2.09525 R16 2.70763 -0.00003 0.00000 -0.00008 -0.00008 2.70755 R17 2.09205 -0.00001 0.00000 -0.00004 -0.00004 2.09201 R18 3.17308 0.00001 0.00000 0.00005 0.00005 3.17314 R19 2.76863 -0.00012 0.00000 -0.00025 -0.00025 2.76838 A1 2.09813 0.00001 0.00000 0.00002 0.00002 2.09815 A2 2.09218 0.00000 0.00000 0.00006 0.00006 2.09224 A3 2.09287 -0.00001 0.00000 -0.00007 -0.00007 2.09280 A4 2.09961 -0.00001 0.00000 -0.00001 -0.00001 2.09960 A5 2.08982 0.00001 0.00000 0.00005 0.00005 2.08987 A6 2.09372 0.00000 0.00000 -0.00004 -0.00004 2.09368 A7 2.08227 -0.00001 0.00000 -0.00002 -0.00002 2.08226 A8 2.09662 0.00003 0.00000 -0.00002 -0.00002 2.09660 A9 2.10387 -0.00002 0.00000 0.00003 0.00003 2.10391 A10 2.09508 0.00002 0.00000 0.00002 0.00002 2.09510 A11 2.08059 -0.00007 0.00000 -0.00001 -0.00001 2.08057 A12 2.10685 0.00005 0.00000 -0.00001 -0.00001 2.10684 A13 2.09845 -0.00002 0.00000 -0.00002 -0.00002 2.09843 A14 2.09338 0.00001 0.00000 -0.00003 -0.00003 2.09334 A15 2.09135 0.00001 0.00000 0.00005 0.00005 2.09141 A16 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09535 -0.00001 0.00000 -0.00007 -0.00007 2.09528 A18 2.09517 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.91815 0.00001 0.00000 0.00001 0.00001 1.91816 A20 1.96183 0.00001 0.00000 0.00002 0.00002 1.96184 A21 1.82831 0.00000 0.00000 -0.00001 -0.00001 1.82830 A22 1.97799 0.00002 0.00000 -0.00012 -0.00012 1.97787 A23 1.90104 -0.00008 0.00000 0.00001 0.00001 1.90105 A24 1.96492 -0.00001 0.00000 -0.00016 -0.00016 1.96476 A25 1.79459 0.00004 0.00000 0.00007 0.00007 1.79466 A26 1.90213 0.00000 0.00000 0.00011 0.00011 1.90223 A27 1.91518 0.00003 0.00000 0.00012 0.00012 1.91530 A28 1.91193 0.00002 0.00000 0.00012 0.00012 1.91205 A29 2.08405 -0.00008 0.00000 0.00009 0.00009 2.08414 D1 -0.00435 0.00000 0.00000 -0.00001 -0.00001 -0.00436 D2 -3.13724 0.00000 0.00000 0.00000 0.00000 -3.13724 D3 3.13576 0.00000 0.00000 -0.00002 -0.00002 3.13574 D4 0.00286 0.00000 0.00000 0.00000 0.00000 0.00286 D5 -0.01089 0.00000 0.00000 0.00002 0.00002 -0.01087 D6 3.13664 0.00000 0.00000 0.00001 0.00001 3.13665 D7 3.13218 0.00000 0.00000 0.00003 0.00003 3.13221 D8 -0.00347 0.00000 0.00000 0.00002 0.00002 -0.00345 D9 0.01703 0.00000 0.00000 -0.00003 -0.00003 0.01700 D10 -3.09355 -0.00001 0.00000 -0.00001 -0.00001 -3.09356 D11 -3.13328 0.00000 0.00000 -0.00004 -0.00004 -3.13333 D12 0.03932 -0.00001 0.00000 -0.00002 -0.00002 0.03930 D13 -0.01462 0.00001 0.00000 0.00006 0.00006 -0.01456 D14 3.08813 0.00000 0.00000 -0.00008 -0.00008 3.08805 D15 3.09583 0.00001 0.00000 0.00004 0.00004 3.09587 D16 -0.08460 0.00001 0.00000 -0.00011 -0.00011 -0.08471 D17 1.69208 0.00001 0.00000 0.00010 0.00010 1.69218 D18 -0.33679 0.00000 0.00000 0.00010 0.00010 -0.33669 D19 -1.41812 0.00000 0.00000 0.00012 0.00012 -1.41800 D20 2.83620 0.00000 0.00000 0.00012 0.00012 2.83632 D21 -0.00046 -0.00001 0.00000 -0.00005 -0.00005 -0.00051 D22 3.13889 0.00000 0.00000 -0.00003 -0.00003 3.13886 D23 -3.10262 0.00000 0.00000 0.00010 0.00010 -3.10252 D24 0.03673 0.00000 0.00000 0.00012 0.00012 0.03685 D25 -2.82609 0.00001 0.00000 0.00012 0.00012 -2.82597 D26 -0.84012 0.00003 0.00000 0.00015 0.00015 -0.83997 D27 1.28822 0.00000 0.00000 0.00020 0.00020 1.28842 D28 0.27639 0.00001 0.00000 -0.00002 -0.00002 0.27637 D29 2.26236 0.00002 0.00000 0.00000 0.00000 2.26237 D30 -1.89248 -0.00001 0.00000 0.00006 0.00006 -1.89243 D31 0.01328 0.00000 0.00000 0.00001 0.00001 0.01328 D32 -3.13426 0.00000 0.00000 0.00002 0.00002 -3.13424 D33 -3.12608 0.00000 0.00000 -0.00001 -0.00001 -3.12609 D34 0.00957 0.00000 0.00000 0.00000 0.00000 0.00957 D35 1.10385 -0.00004 0.00000 -0.00015 -0.00015 1.10369 D36 -3.07639 -0.00003 0.00000 -0.00025 -0.00025 -3.07664 D37 -1.05436 0.00001 0.00000 -0.00004 -0.00004 -1.05440 D38 1.43320 -0.00001 0.00000 0.00016 0.00016 1.43336 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-2.772435D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R16 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4651 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2141 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8731 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.299 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7378 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9614 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3054 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1274 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5431 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0394 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2087 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 120.7139 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.2325 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9416 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8258 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8996 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.055 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0446 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9018 -DE/DX = 0.0 ! ! A20 A(3,10,19) 112.4043 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.7544 -DE/DX = 0.0 ! ! A22 A(4,11,14) 113.3306 -DE/DX = 0.0 ! ! A23 A(4,11,16) 108.9217 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 112.5815 -DE/DX = 0.0 ! ! A25 A(14,11,16) 102.8225 -DE/DX = 0.0 ! ! A26 A(14,11,18) 108.9838 -DE/DX = 0.0 ! ! A27 A(16,11,18) 109.7318 -DE/DX = 0.0 ! ! A28 A(16,15,17) 109.5456 -DE/DX = 0.0 ! ! A29 A(11,16,15) 119.4072 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -0.2493 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7507 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1641 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6242 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7162 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.461 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1986 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9758 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2476 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5239 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2527 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8375 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9371 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3783 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8472 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9489 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -19.2964 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -81.2522 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 162.5025 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.0264 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.8453 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -177.7671 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 2.1047 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -161.9231 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -48.1353 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 73.8096 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 15.836 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 129.6239 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -108.4312 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.7607 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.5797 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.1112 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.5485 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 63.2457 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -176.2641 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -60.4107 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 14:43:21 2017.