Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7216. 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 18-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_m in.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 0. 0. 0. C 0. 0. 1.3728 C 1.22512 0. 2.09474 C 2.44899 0.00037 1.37687 C 2.41961 0.00052 -0.04455 C 1.22164 0.00023 -0.71605 H 0.71186 -0.86308 3.84177 H -0.94635 -0.00008 -0.56073 H -0.94432 -0.00023 1.93759 C 1.25466 -0.00026 3.51647 C 3.67371 0.00049 2.09962 H 3.37407 0.00061 -0.59179 H 1.19527 0.00034 -1.81569 H 4.22326 0.86331 1.78587 O 3.998 0.56146 3.91727 S 3.018 0.96101 4.85837 O 2.296 2.46053 4.72029 H 4.22363 -0.86198 1.78553 H 0.71166 0.8623 3.84209 Add virtual bond connecting atoms O15 and C11 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,19) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 1.07 estimate D2E/DX2 ! ! R16 R(11,15) 1.9297 estimate D2E/DX2 ! ! R17 R(11,18) 1.07 estimate D2E/DX2 ! ! R18 R(15,16) 1.4162 estimate D2E/DX2 ! ! R19 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A22 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A23 A(4,11,15) 128.5704 estimate D2E/DX2 ! ! A24 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A25 A(14,11,15) 87.4479 estimate D2E/DX2 ! ! A26 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A27 A(15,11,18) 115.1161 estimate D2E/DX2 ! ! A28 A(11,15,16) 126.2747 estimate D2E/DX2 ! ! A29 A(15,16,17) 119.838 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,19) -57.5017 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -21.8384 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D29 D(5,4,11,15) 158.1659 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -57.4856 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D35 D(4,11,15,16) 5.8067 estimate D2E/DX2 ! ! D36 D(14,11,15,16) 115.6862 estimate D2E/DX2 ! ! D37 D(18,11,15,16) -136.2127 estimate D2E/DX2 ! ! D38 D(11,15,16,17) -74.7546 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.372801 3 6 0 1.225121 0.000000 2.094739 4 6 0 2.448987 0.000370 1.376869 5 6 0 2.419614 0.000524 -0.044547 6 6 0 1.221639 0.000234 -0.716052 7 1 0 0.711863 -0.863076 3.841766 8 1 0 -0.946346 -0.000080 -0.560731 9 1 0 -0.944322 -0.000228 1.937590 10 6 0 1.254664 -0.000263 3.516466 11 6 0 3.673713 0.000485 2.099619 12 1 0 3.374070 0.000606 -0.591788 13 1 0 1.195272 0.000336 -1.815689 14 1 0 4.223261 0.863305 1.785870 15 8 0 3.997996 0.561456 3.917273 16 16 0 3.018002 0.961014 4.858367 17 8 0 2.296001 2.460530 4.720285 18 1 0 4.223625 -0.861978 1.785527 19 1 0 0.711659 0.862300 3.842090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 O 5.625321 4.772163 3.365368 3.027854 4.301389 16 S 5.799621 4.709676 3.431560 3.656151 5.031816 17 O 5.797148 4.746733 3.754262 4.153820 5.363817 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001779 4.420070 5.742543 5.241433 3.543061 15 O 5.430546 3.582410 6.694353 5.353610 2.828789 16 S 5.934995 3.111118 6.782800 5.015469 2.415390 17 O 6.063091 3.785188 6.667574 4.929342 2.930711 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 O 1.929692 4.586444 6.406010 2.164425 0.000000 16 S 2.993871 5.545571 6.984860 3.301883 1.416225 17 O 3.849390 5.952443 7.069874 3.856974 2.673593 18 H 1.070000 2.667850 4.783646 1.725283 2.573211 19 H 3.542978 5.243112 5.743459 4.069323 3.300935 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 3.770832 4.834005 0.000000 19 H 2.522257 2.415721 4.420011 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 -3.111821 -0.938141 0.158022 2 6 0 -1.897458 -1.451242 -0.224902 3 6 0 -0.767986 -0.599900 -0.371960 4 6 0 -0.912566 0.788383 -0.117103 5 6 0 -2.181665 1.292750 0.278227 6 6 0 -3.255718 0.447445 0.412143 7 1 0 0.365758 -1.592277 -1.709962 8 1 0 -3.987017 -1.594602 0.272396 9 1 0 -1.776256 -2.526505 -0.424529 10 6 0 0.501431 -1.104211 -0.767474 11 6 0 0.217494 1.639043 -0.264294 12 1 0 -2.283319 2.370751 0.473269 13 1 0 -4.238984 0.834302 0.717800 14 1 0 0.366089 2.128965 0.675278 15 8 0 2.089198 1.171749 -0.218795 16 16 0 2.624411 -0.137167 -0.141459 17 8 0 2.570923 -0.972693 1.303510 18 1 0 -0.045891 2.389906 -0.979649 19 1 0 0.777807 -1.853078 -0.054933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1609840 0.5943395 0.5108023 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 332.4830542100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139714200008 A.U. after 23 cycles NFock= 22 Conv=0.89D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.17796 -1.11545 -1.03406 -1.00004 -0.95948 Alpha occ. eigenvalues -- -0.91017 -0.84486 -0.78569 -0.77048 -0.71052 Alpha occ. eigenvalues -- -0.63377 -0.61330 -0.58914 -0.57876 -0.55268 Alpha occ. eigenvalues -- -0.54853 -0.52742 -0.52507 -0.51794 -0.50314 Alpha occ. eigenvalues -- -0.46504 -0.46191 -0.44375 -0.39256 -0.39183 Alpha occ. eigenvalues -- -0.36665 -0.36478 -0.34139 -0.30961 Alpha virt. eigenvalues -- -0.07035 -0.01305 -0.00262 0.00975 0.02130 Alpha virt. eigenvalues -- 0.06606 0.08671 0.12459 0.14350 0.16301 Alpha virt. eigenvalues -- 0.16719 0.17083 0.17393 0.17927 0.18263 Alpha virt. eigenvalues -- 0.18578 0.19966 0.20259 0.21274 0.21362 Alpha virt. eigenvalues -- 0.22067 0.22280 0.22537 0.22971 0.23412 Alpha virt. eigenvalues -- 0.23797 0.26492 0.26789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054437 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.270329 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.731916 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.283440 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.060083 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218738 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.829252 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832806 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.679843 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.814431 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861911 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.842451 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861048 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.586700 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.825614 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.717103 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858515 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.814897 Mulliken charges: 1 1 C -0.054437 2 C -0.270329 3 C 0.268084 4 C -0.283440 5 C -0.060083 6 C -0.218738 7 H 0.170748 8 H 0.143515 9 H 0.167194 10 C -0.679843 11 C 0.185569 12 H 0.138089 13 H 0.157549 14 H 0.138952 15 O -0.586700 16 S 1.174386 17 O -0.717103 18 H 0.141485 19 H 0.185103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089078 2 C -0.103135 3 C 0.268084 4 C -0.283440 5 C 0.078006 6 C -0.061189 10 C -0.323993 11 C 0.466005 15 O -0.586700 16 S 1.174386 17 O -0.717103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1520 Y= 3.0824 Z= -3.3986 Tot= 5.0678 N-N= 3.324830542100D+02 E-N=-5.938658310300D+02 KE=-3.394891683488D+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 -0.000333209 0.000021040 -0.014029096 2 6 -0.002674552 -0.000258650 0.012261365 3 6 0.026030739 0.000277971 -0.035049741 4 6 -0.066714163 -0.000746577 0.007842188 5 6 0.017620909 0.001195601 0.009170189 6 6 -0.012008258 -0.000393040 -0.008597826 7 1 0.011639099 -0.011740433 0.020980254 8 1 0.004084761 0.000065907 0.002398634 9 1 0.004511395 0.000300484 -0.002923153 10 6 -0.003724511 0.024818938 0.043306848 11 6 0.051916136 0.032345449 0.001710816 12 1 -0.004996712 0.000119462 0.001536416 13 1 0.000473368 -0.000015985 0.005661121 14 1 0.018393174 0.020855715 0.010535773 15 8 0.046639208 -0.054027975 -0.114043323 16 16 -0.156490236 0.112130486 -0.002324935 17 8 0.057741168 -0.116898906 0.013914233 18 1 0.015813967 -0.021550497 0.033672501 19 1 -0.007922283 0.013501008 0.013977737 ------------------------------------------------------------------- Cartesian Forces: Max 0.156490236 RMS 0.039735104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200392953 RMS 0.042878251 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 0.01797 0.01797 0.01808 0.01813 Eigenvalues --- 0.01823 0.02026 0.02029 0.02130 0.02159 Eigenvalues --- 0.02212 0.02295 0.04006 0.05050 0.06885 Eigenvalues --- 0.07611 0.10316 0.13253 0.15275 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22132 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39674 0.39757 0.39918 0.42148 Eigenvalues --- 0.42156 0.42308 0.42879 0.48497 0.49814 Eigenvalues --- 1.12750 RFO step: Lambda=-3.01253565D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.23263200 RMS(Int)= 0.01231131 Iteration 2 RMS(Cart)= 0.03380406 RMS(Int)= 0.00093837 Iteration 3 RMS(Cart)= 0.00074538 RMS(Int)= 0.00088953 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00088953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01727 0.00000 0.00924 0.00922 2.60344 R2 2.67590 0.00442 0.00000 0.00288 0.00286 2.67876 R3 2.07869 -0.00474 0.00000 -0.00313 -0.00313 2.07556 R4 2.68721 -0.00235 0.00000 -0.00148 -0.00148 2.68573 R5 2.07933 -0.00537 0.00000 -0.00355 -0.00355 2.07577 R6 2.68127 -0.01099 0.00000 -0.00670 -0.00668 2.67459 R7 2.68725 0.07824 0.00000 0.04565 0.04565 2.73291 R8 2.68666 -0.01339 0.00000 -0.00802 -0.00801 2.67866 R9 2.68735 0.00056 0.00000 0.00033 0.00033 2.68767 R10 2.59524 0.01032 0.00000 0.00552 0.00551 2.60075 R11 2.07909 -0.00510 0.00000 -0.00337 -0.00337 2.07572 R12 2.07861 -0.00567 0.00000 -0.00375 -0.00375 2.07486 R13 2.02201 0.00994 0.00000 0.00622 0.00622 2.02823 R14 2.02201 0.01916 0.00000 0.01200 0.01200 2.03400 R15 2.02201 0.02317 0.00000 0.01451 0.01451 2.03652 R16 3.64659 -0.12235 0.00000 -0.12759 -0.12759 3.51900 R17 2.02201 0.01561 0.00000 0.00978 0.00978 2.03178 R18 2.67628 0.07469 0.00000 0.02205 0.02205 2.69832 R19 3.15584 -0.13108 0.00000 -0.07910 -0.07910 3.07674 A1 2.10096 0.00508 0.00000 0.00501 0.00496 2.10593 A2 2.10570 -0.00252 0.00000 -0.00249 -0.00247 2.10323 A3 2.07652 -0.00256 0.00000 -0.00252 -0.00251 2.07402 A4 2.10330 -0.00469 0.00000 -0.00351 -0.00354 2.09976 A5 2.10981 0.00215 0.00000 0.00158 0.00158 2.11139 A6 2.07008 0.00255 0.00000 0.00194 0.00194 2.07202 A7 2.07862 -0.01255 0.00000 -0.01008 -0.01009 2.06852 A8 2.12407 0.02316 0.00000 0.01796 0.01792 2.14200 A9 2.08050 -0.01061 0.00000 -0.00788 -0.00791 2.07259 A10 2.08061 0.03154 0.00000 0.02351 0.02354 2.10415 A11 2.07798 -0.09346 0.00000 -0.07119 -0.07121 2.00677 A12 2.12459 0.06192 0.00000 0.04768 0.04766 2.17225 A13 2.10235 -0.01766 0.00000 -0.01429 -0.01429 2.08806 A14 2.07073 0.01003 0.00000 0.00824 0.00823 2.07896 A15 2.11010 0.00763 0.00000 0.00605 0.00604 2.11614 A16 2.10053 -0.00172 0.00000 -0.00063 -0.00066 2.09987 A17 2.07699 0.00121 0.00000 0.00064 0.00065 2.07764 A18 2.10566 0.00051 0.00000 -0.00001 0.00001 2.10567 A19 1.86875 0.03673 0.00000 0.03477 0.03454 1.90329 A20 1.86875 0.01533 0.00000 0.01521 0.01497 1.88371 A21 1.87557 -0.00473 0.00000 -0.00148 -0.00200 1.87357 A22 1.86853 0.04105 0.00000 0.04202 0.04301 1.91154 A23 2.24398 -0.20039 0.00000 -0.16426 -0.16445 2.07953 A24 1.86853 0.10399 0.00000 0.08476 0.08102 1.94955 A25 1.52625 0.04676 0.00000 0.04067 0.04420 1.57045 A26 1.87543 -0.00800 0.00000 0.00188 -0.00129 1.87413 A27 2.00916 0.03575 0.00000 0.01819 0.01679 2.02595 A28 2.20391 -0.16436 0.00000 -0.12574 -0.12574 2.07817 A29 2.09157 0.00556 0.00000 0.00425 0.00425 2.09582 D1 -0.00019 -0.00217 0.00000 -0.00283 -0.00281 -0.00300 D2 -3.14154 -0.00705 0.00000 -0.00921 -0.00916 3.13248 D3 3.14151 0.00171 0.00000 0.00226 0.00224 -3.13944 D4 0.00016 -0.00317 0.00000 -0.00413 -0.00411 -0.00396 D5 -0.00005 0.00350 0.00000 0.00459 0.00455 0.00450 D6 -3.14148 0.00251 0.00000 0.00331 0.00327 -3.13821 D7 3.14144 -0.00031 0.00000 -0.00041 -0.00041 3.14103 D8 0.00001 -0.00130 0.00000 -0.00168 -0.00169 -0.00168 D9 0.00030 -0.00459 0.00000 -0.00607 -0.00598 -0.00568 D10 -3.14138 -0.01485 0.00000 -0.01961 -0.01958 3.12223 D11 -3.14153 0.00018 0.00000 0.00017 0.00023 -3.14130 D12 -0.00002 -0.01008 0.00000 -0.01337 -0.01337 -0.01339 D13 -0.00017 0.00995 0.00000 0.01311 0.01318 0.01301 D14 3.14150 0.00700 0.00000 0.00923 0.00939 -3.13230 D15 3.14150 0.01995 0.00000 0.02630 0.02623 -3.11545 D16 -0.00001 0.01700 0.00000 0.02242 0.02244 0.02243 D17 1.00361 0.02241 0.00000 0.02782 0.02808 1.03169 D18 -1.00359 0.00276 0.00000 0.00543 0.00524 -0.99835 D19 -2.13806 0.01214 0.00000 0.01426 0.01444 -2.12362 D20 2.13792 -0.00751 0.00000 -0.00813 -0.00839 2.12953 D21 -0.00007 -0.00877 0.00000 -0.01154 -0.01161 -0.01168 D22 -3.14138 -0.00400 0.00000 -0.00530 -0.00540 3.13641 D23 3.14145 -0.00575 0.00000 -0.00756 -0.00745 3.13400 D24 0.00014 -0.00098 0.00000 -0.00132 -0.00124 -0.00110 D25 -2.13815 0.03911 0.00000 0.04366 0.04611 -2.09204 D26 -0.38115 0.04572 0.00000 0.05953 0.05854 -0.32262 D27 2.13820 -0.02151 0.00000 -0.01955 -0.02104 2.11717 D28 1.00352 0.03609 0.00000 0.03968 0.04215 1.04567 D29 2.76052 0.04270 0.00000 0.05555 0.05458 2.81510 D30 -1.00331 -0.02453 0.00000 -0.02352 -0.02499 -1.02831 D31 0.00018 0.00205 0.00000 0.00270 0.00265 0.00284 D32 -3.14158 0.00305 0.00000 0.00400 0.00396 -3.13762 D33 3.14149 -0.00283 0.00000 -0.00368 -0.00369 3.13779 D34 -0.00027 -0.00183 0.00000 -0.00239 -0.00239 -0.00266 D35 0.10135 -0.02334 0.00000 -0.02407 -0.02158 0.07977 D36 2.01910 0.02071 0.00000 0.02487 0.02391 2.04302 D37 -2.37736 0.03801 0.00000 0.04835 0.04683 -2.33053 D38 -1.30471 -0.00781 0.00000 -0.00937 -0.00937 -1.31408 Item Value Threshold Converged? Maximum Force 0.200393 0.000450 NO RMS Force 0.042878 0.000300 NO Maximum Displacement 1.018617 0.001800 NO RMS Displacement 0.255662 0.001200 NO Predicted change in Energy=-1.164021D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022582 0.071095 0.101303 2 6 0 0.085772 0.067828 1.477529 3 6 0 1.343961 0.034609 2.137639 4 6 0 2.519430 -0.001818 1.350168 5 6 0 2.439521 0.010904 -0.065004 6 6 0 1.207194 0.045142 -0.676793 7 1 0 0.954213 -0.793566 3.986670 8 1 0 -0.947927 0.098763 -0.412210 9 1 0 -0.828646 0.096434 2.085493 10 6 0 1.471933 0.053160 3.578038 11 6 0 3.735017 -0.045519 2.087224 12 1 0 3.367044 -0.013095 -0.652932 13 1 0 1.125917 0.051697 -1.771730 14 1 0 4.334433 0.816619 1.844721 15 8 0 3.728463 0.463668 3.878418 16 16 0 2.486638 0.793036 4.501522 17 8 0 1.765280 2.217084 4.181256 18 1 0 4.315047 -0.918092 1.846023 19 1 0 0.978949 0.937585 3.943118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377680 0.000000 3 C 2.427764 1.421228 0.000000 4 C 2.792711 2.437984 1.415332 0.000000 5 C 2.423402 2.814744 2.460172 1.417483 0.000000 6 C 1.417538 2.428828 2.817772 2.415106 1.376258 7 H 4.087989 2.791412 2.063176 3.166688 4.389690 8 H 1.098339 2.154206 3.429081 3.890843 3.406328 9 H 2.159222 1.098452 2.174111 3.429281 3.913165 10 C 3.766779 2.516703 1.446192 2.462453 3.769584 11 C 4.211847 3.701563 2.392929 1.422256 2.512683 12 H 3.429488 3.913076 3.447090 2.175084 1.098425 13 H 2.173932 3.411722 3.915482 3.419210 2.154097 14 H 4.710348 4.329740 3.104878 2.051502 2.808366 15 O 5.306060 4.380658 2.983330 2.840860 4.173361 16 S 5.094576 3.928692 2.732923 3.250215 4.633261 17 O 4.928314 3.840598 3.019450 3.675232 4.832448 18 H 4.737911 4.358279 3.133693 2.075975 2.834194 19 H 4.052775 2.762855 2.051427 3.158947 4.365437 6 7 8 9 10 6 C 0.000000 7 H 4.745031 0.000000 8 H 2.171964 4.874888 0.000000 9 H 3.431835 2.754117 2.500550 0.000000 10 C 4.263066 1.073294 4.666891 2.742667 0.000000 11 C 3.746718 3.449687 5.310174 4.565870 2.711791 12 H 2.160767 5.287420 4.323128 5.011465 4.636480 13 H 1.097970 5.822640 2.480190 4.324406 5.360947 14 H 4.090579 4.313529 5.788989 5.218623 3.432370 15 O 5.223208 3.047757 6.356986 4.910874 2.313153 16 S 5.386211 2.265106 6.035148 4.160956 1.558803 17 O 5.350647 3.124053 5.740096 3.951940 2.265500 18 H 4.117180 3.986613 5.816572 5.248255 3.467925 19 H 4.710851 1.731875 4.835840 2.725014 1.076348 11 12 13 14 15 11 C 0.000000 12 H 2.764944 0.000000 13 H 4.659226 2.505705 0.000000 14 H 1.077679 2.804022 4.894733 0.000000 15 O 1.862173 4.570674 6.234352 2.151208 0.000000 16 S 2.844373 5.290876 6.461799 3.236278 1.427891 17 O 3.658443 5.559562 6.366768 3.744495 2.649578 18 H 1.075173 2.821792 4.919267 1.734821 2.526652 19 H 3.465075 5.265973 5.784970 3.959442 2.790809 16 17 18 19 16 S 0.000000 17 O 1.628140 0.000000 18 H 3.650029 4.667328 0.000000 19 H 1.614260 1.520574 4.355559 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 -2.795976 -1.094639 0.015847 2 6 0 -1.507673 -1.443927 -0.325143 3 6 0 -0.486676 -0.456609 -0.376693 4 6 0 -0.827528 0.884165 -0.077843 5 6 0 -2.155393 1.227583 0.280063 6 6 0 -3.123046 0.249907 0.323472 7 1 0 0.921055 -1.213061 -1.681595 8 1 0 -3.587110 -1.855312 0.058662 9 1 0 -1.246724 -2.485614 -0.556206 10 6 0 0.886716 -0.768515 -0.705296 11 6 0 0.248055 1.810750 -0.163707 12 1 0 -2.392592 2.274701 0.512048 13 1 0 -4.157576 0.498043 0.594973 14 1 0 0.397092 2.279421 0.795212 15 8 0 1.997996 1.175259 -0.124369 16 16 0 2.223941 -0.234550 -0.108156 17 8 0 1.973458 -1.085543 1.257094 18 1 0 0.044551 2.591340 -0.874525 19 1 0 1.235743 -1.506739 -0.004062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1711767 0.7413334 0.6092149 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6798752190 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999052 -0.035656 0.022388 -0.011075 Ang= -4.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162079674959 A.U. after 19 cycles NFock= 18 Conv=0.72D-08 -V/T= 1.0047 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 0.002423295 0.000138753 -0.013551621 2 6 0.002177027 -0.000981638 0.016781647 3 6 0.005106451 -0.003298449 -0.045862439 4 6 -0.058113226 -0.000630143 0.005231805 5 6 0.015038175 -0.000758401 0.010996799 6 6 -0.014834706 -0.000068304 -0.004990904 7 1 -0.008870935 -0.026368709 0.007062868 8 1 0.003559017 -0.000031361 0.002183581 9 1 0.003487924 0.000302950 -0.003142248 10 6 -0.102854542 -0.122473239 -0.069098060 11 6 0.054246718 0.036711962 0.033417042 12 1 -0.004329014 0.000416408 0.002088019 13 1 0.000488665 0.000130320 0.004630880 14 1 0.013891613 0.014284424 0.005486469 15 8 0.110587032 -0.051160620 -0.116768541 16 16 0.052615912 0.130159328 0.116653517 17 8 0.050052838 -0.006498550 0.029021384 18 1 0.005963699 -0.015135351 0.028142017 19 1 -0.130635942 0.045260620 -0.008282217 ------------------------------------------------------------------- Cartesian Forces: Max 0.130635942 RMS 0.047598414 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 0.860192543 RMS 0.185801042 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= 2.24D-02 DEPred=-1.16D-01 R=-1.92D-01 Trust test=-1.92D-01 RLast= 3.28D-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 -0.42338. Iteration 1 RMS(Cart)= 0.10288993 RMS(Int)= 0.00251659 Iteration 2 RMS(Cart)= 0.00698522 RMS(Int)= 0.00021565 Iteration 3 RMS(Cart)= 0.00002277 RMS(Int)= 0.00021552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60344 -0.04830 -0.00390 0.00000 -0.00390 2.59954 R2 2.67876 -0.09194 -0.00121 0.00000 -0.00120 2.67755 R3 2.07556 -0.00417 0.00133 0.00000 0.00133 2.07688 R4 2.68573 0.02051 0.00063 0.00000 0.00063 2.68636 R5 2.07577 -0.00463 0.00150 0.00000 0.00150 2.07728 R6 2.67459 0.21322 0.00283 0.00000 0.00282 2.67741 R7 2.73291 -0.09281 -0.01933 0.00000 -0.01933 2.71358 R8 2.67866 0.04617 0.00339 0.00000 0.00338 2.68204 R9 2.68767 0.29200 -0.00014 0.00000 -0.00014 2.68754 R10 2.60075 -0.02082 -0.00233 0.00000 -0.00233 2.59842 R11 2.07572 -0.00478 0.00143 0.00000 0.00143 2.07715 R12 2.07486 -0.00465 0.00159 0.00000 0.00159 2.07645 R13 2.02823 0.02777 -0.00264 0.00000 -0.00264 2.02560 R14 2.03400 0.09421 -0.00508 0.00000 -0.00508 2.02892 R15 2.03652 0.01792 -0.00614 0.00000 -0.00614 2.03037 R16 3.51900 0.04688 0.05402 0.00000 0.05402 3.57302 R17 2.03178 0.00919 -0.00414 0.00000 -0.00414 2.02764 R18 2.69832 0.00280 -0.00933 0.00000 -0.00933 2.68899 R19 3.07674 -0.03357 0.03349 0.00000 0.03349 3.11023 A1 2.10593 -0.02825 -0.00210 0.00000 -0.00209 2.10384 A2 2.10323 0.01385 0.00105 0.00000 0.00104 2.10427 A3 2.07402 0.01446 0.00106 0.00000 0.00106 2.07507 A4 2.09976 0.08444 0.00150 0.00000 0.00151 2.10126 A5 2.11139 -0.04281 -0.00067 0.00000 -0.00067 2.11072 A6 2.07202 -0.04160 -0.00082 0.00000 -0.00082 2.07120 A7 2.06852 -0.01105 0.00427 0.00000 0.00427 2.07280 A8 2.14200 -0.36246 -0.00759 0.00000 -0.00758 2.13442 A9 2.07259 0.37407 0.00335 0.00000 0.00336 2.07594 A10 2.10415 -0.17934 -0.00997 0.00000 -0.00997 2.09418 A11 2.00677 0.74600 0.03015 0.00000 0.03015 2.03693 A12 2.17225 -0.56646 -0.02018 0.00000 -0.02017 2.15208 A13 2.08806 0.13707 0.00605 0.00000 0.00605 2.09411 A14 2.07896 -0.06788 -0.00348 0.00000 -0.00348 2.07548 A15 2.11614 -0.06914 -0.00256 0.00000 -0.00255 2.11359 A16 2.09987 -0.00254 0.00028 0.00000 0.00029 2.10016 A17 2.07764 0.00140 -0.00028 0.00000 -0.00028 2.07736 A18 2.10567 0.00113 0.00000 0.00000 -0.00001 2.10567 A19 1.90329 -0.01017 -0.01462 0.00000 -0.01457 1.88872 A20 1.88371 -0.10660 -0.00634 0.00000 -0.00628 1.87743 A21 1.87357 -0.00759 0.00085 0.00000 0.00098 1.87455 A22 1.91154 -0.04256 -0.01821 0.00000 -0.01848 1.89306 A23 2.07953 0.86019 0.06963 0.00000 0.06970 2.14922 A24 1.94955 -0.32236 -0.03430 0.00000 -0.03342 1.91613 A25 1.57045 -0.29771 -0.01871 0.00000 -0.01956 1.55090 A26 1.87413 0.05758 0.00055 0.00000 0.00134 1.87547 A27 2.02595 -0.30441 -0.00711 0.00000 -0.00677 2.01918 A28 2.07817 0.58334 0.05324 0.00000 0.05324 2.13140 A29 2.09582 -0.05525 -0.00180 0.00000 -0.00180 2.09402 D1 -0.00300 0.01623 0.00119 0.00000 0.00118 -0.00181 D2 3.13248 0.02362 0.00388 0.00000 0.00387 3.13635 D3 -3.13944 0.00117 -0.00095 0.00000 -0.00094 -3.14038 D4 -0.00396 0.00856 0.00174 0.00000 0.00174 -0.00222 D5 0.00450 -0.00636 -0.00193 0.00000 -0.00192 0.00258 D6 -3.13821 -0.01357 -0.00139 0.00000 -0.00138 -3.13958 D7 3.14103 0.00846 0.00017 0.00000 0.00017 3.14120 D8 -0.00168 0.00124 0.00072 0.00000 0.00072 -0.00097 D9 -0.00568 -0.00163 0.00253 0.00000 0.00251 -0.00317 D10 3.12223 0.04950 0.00829 0.00000 0.00828 3.13051 D11 -3.14130 -0.00884 -0.00010 0.00000 -0.00012 -3.14141 D12 -0.01339 0.04229 0.00566 0.00000 0.00566 -0.00773 D13 0.01301 -0.02450 -0.00558 0.00000 -0.00560 0.00741 D14 -3.13230 0.03156 -0.00397 0.00000 -0.00401 -3.13631 D15 -3.11545 -0.06781 -0.01111 0.00000 -0.01109 -3.12654 D16 0.02243 -0.01175 -0.00950 0.00000 -0.00950 0.01292 D17 1.03169 -0.01479 -0.01189 0.00000 -0.01195 1.01974 D18 -0.99835 0.05773 -0.00222 0.00000 -0.00218 -1.00052 D19 -2.12362 0.03356 -0.00612 0.00000 -0.00616 -2.12978 D20 2.12953 0.10608 0.00355 0.00000 0.00362 2.13314 D21 -0.01168 0.03355 0.00491 0.00000 0.00493 -0.00675 D22 3.13641 0.02581 0.00228 0.00000 0.00231 3.13872 D23 3.13400 -0.03109 0.00315 0.00000 0.00313 3.13712 D24 -0.00110 -0.03883 0.00052 0.00000 0.00050 -0.00060 D25 -2.09204 -0.18595 -0.01952 0.00000 -0.02012 -2.11216 D26 -0.32262 -0.17443 -0.02478 0.00000 -0.02457 -0.34719 D27 2.11717 -0.02885 0.00891 0.00000 0.00930 2.12647 D28 1.04567 -0.12630 -0.01785 0.00000 -0.01845 1.02722 D29 2.81510 -0.11478 -0.02311 0.00000 -0.02290 2.79219 D30 -1.02831 0.03080 0.01058 0.00000 0.01097 -1.01733 D31 0.00284 -0.01751 -0.00112 0.00000 -0.00111 0.00172 D32 -3.13762 -0.01018 -0.00168 0.00000 -0.00167 -3.13928 D33 3.13779 -0.00957 0.00156 0.00000 0.00157 3.13936 D34 -0.00266 -0.00224 0.00101 0.00000 0.00101 -0.00165 D35 0.07977 -0.04282 0.00914 0.00000 0.00856 0.08832 D36 2.04302 -0.07392 -0.01012 0.00000 -0.00991 2.03310 D37 -2.33053 -0.21591 -0.01983 0.00000 -0.01946 -2.34999 D38 -1.31408 -0.11728 0.00397 0.00000 0.00397 -1.31011 Item Value Threshold Converged? Maximum Force 0.860193 0.000450 NO RMS Force 0.185801 0.000300 NO Maximum Displacement 0.457741 0.001800 NO RMS Displacement 0.108100 0.001200 NO Predicted change in Energy=-1.044851D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012140 0.041221 0.058144 2 6 0 0.050240 0.040545 1.433232 3 6 0 1.295734 0.020820 2.118204 4 6 0 2.491370 -0.001978 1.358380 5 6 0 2.430975 0.004320 -0.059595 6 6 0 1.211939 0.024511 -0.695389 7 1 0 0.853405 -0.820055 3.926665 8 1 0 -0.949163 0.057592 -0.474320 9 1 0 -0.876450 0.058395 2.024225 10 6 0 1.383310 0.032810 3.551444 11 6 0 3.711912 -0.027860 2.087909 12 1 0 3.369466 -0.010893 -0.631609 13 1 0 1.152470 0.027388 -1.792584 14 1 0 4.290914 0.834505 1.813176 15 8 0 3.846360 0.505092 3.897013 16 16 0 2.704926 0.865754 4.666326 17 8 0 1.975914 2.321239 4.423482 18 1 0 4.279502 -0.896742 1.815553 19 1 0 0.869855 0.908871 3.900196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375616 0.000000 3 C 2.427319 1.421559 0.000000 4 C 2.799832 2.442647 1.416826 0.000000 5 C 2.421980 2.810292 2.455983 1.419275 0.000000 6 C 1.416901 2.425042 2.814842 2.419837 1.375023 7 H 4.051541 2.757338 2.042855 3.154087 4.365615 8 H 1.099040 2.153568 3.429591 3.898667 3.405902 9 H 2.157629 1.099248 2.174541 3.433541 3.909513 10 C 3.752776 2.502790 1.435964 2.457344 3.760056 11 C 4.220548 3.720365 2.416858 1.422183 2.500721 12 H 3.427843 3.909408 3.444247 2.175129 1.099180 13 H 2.173876 3.408955 3.913416 3.423754 2.153685 14 H 4.692264 4.331056 3.118690 2.035903 2.766921 15 O 5.445487 4.549345 3.147121 2.921947 4.231883 16 S 5.400583 4.263944 3.031940 3.426525 4.811595 17 O 5.301987 4.225090 3.326993 3.880448 5.066870 18 H 4.709421 4.348716 3.136302 2.051104 2.783010 19 H 4.031111 2.740742 2.036051 3.149569 4.351465 6 7 8 9 10 6 C 0.000000 7 H 4.712242 0.000000 8 H 2.172632 4.836134 0.000000 9 H 3.429113 2.717233 2.499603 0.000000 10 C 4.250297 1.071899 4.652722 2.727558 0.000000 11 C 3.741570 3.489937 5.319580 4.589615 2.751001 12 H 2.158759 5.269076 4.322034 5.008598 4.630838 13 H 1.098810 5.789422 2.481046 4.322674 5.349014 14 H 4.053279 4.361292 5.770151 5.229583 3.481157 15 O 5.316134 3.273327 6.504294 5.100177 2.531616 16 S 5.628915 2.610973 6.358595 4.523138 1.919225 17 O 5.662283 3.372622 6.137479 4.360376 2.519630 18 H 4.069825 4.025024 5.787332 5.247826 3.502187 19 H 4.692388 1.729206 4.813511 2.700399 1.073660 11 12 13 14 15 11 C 0.000000 12 H 2.741046 0.000000 13 H 4.648873 2.502878 0.000000 14 H 1.074428 2.746041 4.847966 0.000000 15 O 1.890760 4.582803 6.313220 2.156042 0.000000 16 S 2.908746 5.410937 6.695558 3.264476 1.422952 17 O 3.739901 5.738882 6.676772 3.792532 2.659723 18 H 1.072983 2.757081 4.863229 1.731286 2.546611 19 H 3.498448 5.256546 5.767549 4.008095 3.003769 16 17 18 19 16 S 0.000000 17 O 1.645863 0.000000 18 H 3.703052 4.739537 0.000000 19 H 1.989045 1.868684 4.385392 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 -2.930732 -1.039963 0.075828 2 6 0 -1.669973 -1.453513 -0.287193 3 6 0 -0.604378 -0.517040 -0.378603 4 6 0 -0.867819 0.845486 -0.093087 5 6 0 -2.174279 1.251348 0.284772 6 6 0 -3.185638 0.323305 0.365881 7 1 0 0.693021 -1.370673 -1.705752 8 1 0 -3.756368 -1.761721 0.148488 9 1 0 -1.463862 -2.510266 -0.508866 10 6 0 0.729709 -0.905857 -0.740574 11 6 0 0.227856 1.745317 -0.204457 12 1 0 -2.358351 2.312398 0.504968 13 1 0 -4.201570 0.625873 0.655221 14 1 0 0.375445 2.221245 0.747439 15 8 0 2.033425 1.185758 -0.162168 16 16 0 2.398732 -0.188890 -0.121100 17 8 0 2.233523 -1.042338 1.276468 18 1 0 -0.004337 2.514037 -0.916108 19 1 0 1.052260 -1.650511 -0.037581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1635693 0.6729141 0.5644628 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 338.9592135098 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 -0.022175 0.012137 -0.007557 Ang= -3.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.013469 -0.010177 0.003383 Ang= 1.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.896687554082E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0026 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 0.001365697 0.000079069 -0.013902521 2 6 0.000631243 -0.000606959 0.015701652 3 6 0.018566656 -0.000671605 -0.038503753 4 6 -0.062950681 -0.000577478 0.006368132 5 6 0.016481977 0.000009003 0.010315566 6 6 -0.013816066 -0.000216280 -0.006404532 7 1 0.004608662 -0.014640325 0.014139854 8 1 0.003754382 0.000003669 0.002254492 9 1 0.003826837 0.000271385 -0.003011327 10 6 -0.014323776 0.002751883 0.035403185 11 6 0.054701993 0.036206443 0.023158968 12 1 -0.004598449 0.000309732 0.001831879 13 1 0.000498881 0.000073659 0.005008866 14 1 0.015909798 0.017024911 0.007188189 15 8 0.078899619 -0.056898504 -0.123230903 16 16 -0.114626219 0.092985980 0.010020781 17 8 0.054270074 -0.077181222 0.024064545 18 1 0.010013857 -0.017771633 0.030607967 19 1 -0.053214485 0.018848269 -0.001011040 ------------------------------------------------------------------- Cartesian Forces: Max 0.123230903 RMS 0.036242198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125529828 RMS 0.034368169 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 --- 0.00232 0.01753 0.01805 0.01810 0.01817 Eigenvalues --- 0.01875 0.02027 0.02030 0.02129 0.02160 Eigenvalues --- 0.02211 0.02295 0.04588 0.04984 0.06730 Eigenvalues --- 0.07775 0.09593 0.12651 0.14890 0.15838 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16065 Eigenvalues --- 0.21046 0.22000 0.22669 0.23811 0.24516 Eigenvalues --- 0.24999 0.25000 0.33593 0.33652 0.33673 Eigenvalues --- 0.33685 0.35085 0.37204 0.37230 0.37230 Eigenvalues --- 0.37634 0.39157 0.39931 0.41597 0.41781 Eigenvalues --- 0.42289 0.42860 0.48498 0.49766 1.10108 Eigenvalues --- 3.63328 RFO step: Lambda=-1.86174461D-01 EMin= 2.31621707D-03 Quartic linear search produced a step of -0.00347. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.225 Iteration 1 RMS(Cart)= 0.04685468 RMS(Int)= 0.00065352 Iteration 2 RMS(Cart)= 0.00083692 RMS(Int)= 0.00011877 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00011877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59954 -0.00025 -0.00002 0.00294 0.00292 2.60246 R2 2.67755 -0.02245 -0.00001 -0.00583 -0.00583 2.67172 R3 2.07688 -0.00438 0.00001 -0.00249 -0.00249 2.07440 R4 2.68636 0.00167 0.00000 0.00018 0.00019 2.68655 R5 2.07728 -0.00484 0.00001 -0.00279 -0.00278 2.07449 R6 2.67741 0.05787 0.00001 0.01472 0.01474 2.69215 R7 2.71358 0.04466 -0.00009 0.02832 0.02823 2.74181 R8 2.68204 0.00076 0.00002 -0.00228 -0.00227 2.67977 R9 2.68754 0.07075 0.00000 0.02053 0.02053 2.70807 R10 2.59842 0.00144 -0.00001 0.00209 0.00207 2.60049 R11 2.07715 -0.00488 0.00001 -0.00274 -0.00274 2.07441 R12 2.07645 -0.00503 0.00001 -0.00292 -0.00291 2.07354 R13 2.02560 0.01432 -0.00001 0.00657 0.00656 2.03215 R14 2.02892 0.04050 -0.00002 0.01671 0.01669 2.04561 R15 2.03037 0.02040 -0.00003 0.01123 0.01120 2.04158 R16 3.57302 -0.09556 0.00026 -0.09240 -0.09214 3.48087 R17 2.02764 0.01192 -0.00002 0.00700 0.00698 2.03462 R18 2.68899 0.07085 -0.00004 0.01764 0.01760 2.70659 R19 3.11023 -0.09584 0.00016 -0.05534 -0.05518 3.05505 A1 2.10384 -0.00271 -0.00001 -0.00078 -0.00079 2.10305 A2 2.10427 0.00119 0.00000 0.00031 0.00032 2.10459 A3 2.07507 0.00152 0.00001 0.00046 0.00047 2.07554 A4 2.10126 0.02082 0.00001 0.00769 0.00770 2.10896 A5 2.11072 -0.01093 0.00000 -0.00417 -0.00418 2.10654 A6 2.07120 -0.00990 0.00000 -0.00354 -0.00355 2.06765 A7 2.07280 -0.01655 0.00002 -0.00911 -0.00909 2.06371 A8 2.13442 -0.09115 -0.00004 -0.03139 -0.03142 2.10299 A9 2.07594 0.10769 0.00002 0.04047 0.04048 2.11643 A10 2.09418 -0.02258 -0.00005 -0.00098 -0.00105 2.09313 A11 2.03693 0.12553 0.00014 0.02779 0.02792 2.06485 A12 2.15208 -0.10293 -0.00010 -0.02679 -0.02689 2.12518 A13 2.09411 0.02296 0.00003 0.00532 0.00534 2.09945 A14 2.07548 -0.01060 -0.00002 -0.00190 -0.00192 2.07356 A15 2.11359 -0.01237 -0.00001 -0.00344 -0.00345 2.11014 A16 2.10016 -0.00197 0.00000 -0.00219 -0.00219 2.09796 A17 2.07736 0.00122 0.00000 0.00131 0.00131 2.07867 A18 2.10567 0.00075 0.00000 0.00088 0.00088 2.10655 A19 1.88872 0.01804 -0.00007 0.01807 0.01803 1.90675 A20 1.87743 -0.03763 -0.00003 -0.01586 -0.01585 1.86158 A21 1.87455 -0.00654 0.00000 -0.00652 -0.00644 1.86811 A22 1.89306 0.01577 -0.00009 0.02279 0.02266 1.91572 A23 2.14922 0.05790 0.00033 -0.02589 -0.02563 2.12359 A24 1.91613 -0.00566 -0.00017 0.02325 0.02256 1.93870 A25 1.55090 -0.01724 -0.00009 0.00660 0.00684 1.55774 A26 1.87547 0.00501 0.00000 0.00086 0.00047 1.87594 A27 2.01918 -0.05495 -0.00003 -0.02102 -0.02118 1.99799 A28 2.13140 0.00796 0.00025 -0.03625 -0.03600 2.09540 A29 2.09402 -0.00788 -0.00001 -0.00183 -0.00184 2.09218 D1 -0.00181 0.00154 0.00001 0.00066 0.00068 -0.00113 D2 3.13635 -0.00295 0.00002 -0.00453 -0.00447 3.13188 D3 -3.14038 0.00258 0.00000 0.00264 0.00264 -3.13774 D4 -0.00222 -0.00191 0.00001 -0.00255 -0.00252 -0.00473 D5 0.00258 0.00294 -0.00001 0.00346 0.00345 0.00603 D6 -3.13958 -0.00035 -0.00001 0.00040 0.00040 -3.13918 D7 3.14120 0.00192 0.00000 0.00151 0.00152 -3.14046 D8 -0.00097 -0.00137 0.00000 -0.00155 -0.00152 -0.00249 D9 -0.00317 -0.00653 0.00001 -0.00680 -0.00678 -0.00995 D10 3.13051 -0.00663 0.00004 -0.01005 -0.00990 3.12061 D11 -3.14141 -0.00214 0.00000 -0.00172 -0.00173 3.14004 D12 -0.00773 -0.00223 0.00003 -0.00497 -0.00486 -0.01259 D13 0.00741 0.00708 -0.00003 0.00895 0.00889 0.01630 D14 -3.13631 0.01868 -0.00002 0.01816 0.01825 -3.11806 D15 -3.12654 0.00806 -0.00005 0.01241 0.01237 -3.11417 D16 0.01292 0.01966 -0.00004 0.02162 0.02174 0.03466 D17 1.01974 0.01383 -0.00006 0.01987 0.01978 1.03952 D18 -1.00052 0.03178 -0.00001 0.02650 0.02653 -0.97400 D19 -2.12978 0.01319 -0.00003 0.01640 0.01633 -2.11345 D20 2.13314 0.03114 0.00002 0.02303 0.02307 2.15622 D21 -0.00675 -0.00290 0.00002 -0.00506 -0.00505 -0.01180 D22 3.13872 0.00128 0.00001 -0.00016 -0.00019 3.13853 D23 3.13712 -0.01559 0.00001 -0.01497 -0.01482 3.12230 D24 -0.00060 -0.01142 0.00000 -0.01008 -0.00996 -0.01056 D25 -2.11216 -0.00797 -0.00009 0.00522 0.00543 -2.10674 D26 -0.34719 0.00858 -0.00012 0.01822 0.01808 -0.32911 D27 2.12647 -0.01988 0.00004 -0.02195 -0.02217 2.10430 D28 1.02722 0.00418 -0.00008 0.01481 0.01501 1.04223 D29 2.79219 0.02072 -0.00011 0.02781 0.02767 2.81986 D30 -1.01733 -0.00774 0.00005 -0.01236 -0.01259 -1.02992 D31 0.00172 -0.00214 -0.00001 -0.00122 -0.00121 0.00051 D32 -3.13928 0.00120 -0.00001 0.00189 0.00189 -3.13740 D33 3.13936 -0.00641 0.00001 -0.00622 -0.00617 3.13319 D34 -0.00165 -0.00306 0.00000 -0.00311 -0.00307 -0.00472 D35 0.08832 -0.02152 0.00005 -0.02512 -0.02476 0.06356 D36 2.03310 -0.00069 -0.00005 0.00112 0.00110 2.03420 D37 -2.34999 -0.01161 -0.00009 0.00239 0.00194 -2.34804 D38 -1.31011 -0.04581 0.00002 -0.03621 -0.03619 -1.34631 Item Value Threshold Converged? Maximum Force 0.125530 0.000450 NO RMS Force 0.034368 0.000300 NO Maximum Displacement 0.207946 0.001800 NO RMS Displacement 0.046957 0.001200 NO Predicted change in Energy=-3.982461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017206 0.033042 0.067065 2 6 0 0.054229 0.034878 1.443728 3 6 0 1.294082 0.032292 2.139338 4 6 0 2.496007 0.015271 1.374720 5 6 0 2.433433 0.021498 -0.041960 6 6 0 1.215714 0.029913 -0.682895 7 1 0 0.806401 -0.800718 3.971973 8 1 0 -0.942459 0.038690 -0.465858 9 1 0 -0.874265 0.046480 2.029283 10 6 0 1.324640 0.060485 3.589646 11 6 0 3.746170 -0.017046 2.074489 12 1 0 3.370958 0.011077 -0.612881 13 1 0 1.159492 0.030809 -1.778724 14 1 0 4.336231 0.847922 1.808353 15 8 0 3.875676 0.469796 3.846260 16 16 0 2.697687 0.819452 4.582104 17 8 0 2.017912 2.271041 4.371423 18 1 0 4.315889 -0.891302 1.809299 19 1 0 0.759815 0.931955 3.895091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377161 0.000000 3 C 2.434076 1.421660 0.000000 4 C 2.802629 2.442832 1.424625 0.000000 5 C 2.418712 2.805005 2.460955 1.418075 0.000000 6 C 1.413814 2.423137 2.823322 2.423457 1.376120 7 H 4.070171 2.766949 2.071301 3.204112 4.408507 8 H 1.097723 2.154047 3.433541 3.900170 3.402445 9 H 2.155273 1.097775 2.171184 3.433389 3.902760 10 C 3.757487 2.493906 1.450903 2.506001 3.797302 11 C 4.235260 3.745795 2.453441 1.433049 2.490808 12 H 3.422055 3.902678 3.447982 2.171662 1.097731 13 H 2.170658 3.406730 3.920373 3.425014 2.153917 14 H 4.727588 4.373732 3.166935 2.065858 2.779798 15 O 5.418566 4.534840 3.125639 2.866808 4.171246 16 S 5.309331 4.177659 2.925207 3.312808 4.699844 17 O 5.247758 4.174671 3.243167 3.781178 4.971021 18 H 4.729530 4.376436 3.176990 2.079111 2.793565 19 H 4.001662 2.704031 2.043894 3.194831 4.373820 6 7 8 9 10 6 C 0.000000 7 H 4.746081 0.000000 8 H 2.169077 4.843290 0.000000 9 H 3.424061 2.704889 2.496085 0.000000 10 C 4.274038 1.075368 4.646216 2.696314 0.000000 11 C 3.742803 3.585642 5.332889 4.621092 2.857537 12 H 2.156463 5.315718 4.316010 5.000420 4.674515 13 H 1.097270 5.821222 2.478281 4.317097 5.370991 14 H 4.075915 4.456340 5.804435 5.276399 3.586466 15 O 5.270876 3.324224 6.480327 5.103189 2.596376 16 S 5.526285 2.564015 6.272334 4.457939 1.856411 17 O 5.586797 3.326112 6.094790 4.335779 2.445068 18 H 4.082983 4.123333 5.804433 5.278780 3.608753 19 H 4.688228 1.735003 4.765872 2.633538 1.082490 11 12 13 14 15 11 C 0.000000 12 H 2.713583 0.000000 13 H 4.641168 2.500032 0.000000 14 H 1.080357 2.737597 4.860706 0.000000 15 O 1.841999 4.510998 6.261853 2.123241 0.000000 16 S 2.843797 5.300438 6.591520 3.221697 1.432266 17 O 3.673979 5.637505 6.601502 3.737539 2.640373 18 H 1.076674 2.752115 4.866933 1.739343 2.489093 19 H 3.624019 5.290360 5.758817 4.141533 3.150329 16 17 18 19 16 S 0.000000 17 O 1.616661 0.000000 18 H 3.637816 4.673927 0.000000 19 H 2.059125 1.898118 4.507822 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 -2.919935 -1.011220 0.073995 2 6 0 -1.660740 -1.448425 -0.272204 3 6 0 -0.572271 -0.538256 -0.361331 4 6 0 -0.821568 0.838906 -0.095186 5 6 0 -2.124733 1.264858 0.267115 6 6 0 -3.154313 0.355531 0.349552 7 1 0 0.728680 -1.483261 -1.667004 8 1 0 -3.756692 -1.718169 0.145099 9 1 0 -1.473111 -2.510290 -0.477991 10 6 0 0.756688 -1.010883 -0.701347 11 6 0 0.268218 1.761969 -0.213288 12 1 0 -2.295528 2.329886 0.470972 13 1 0 -4.166063 0.678402 0.625448 14 1 0 0.428746 2.260465 0.731648 15 8 0 2.021310 1.197288 -0.185710 16 16 0 2.323589 -0.201268 -0.122034 17 8 0 2.186930 -0.991527 1.281678 18 1 0 0.055385 2.520528 -0.947126 19 1 0 1.007156 -1.778243 0.019908 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1455579 0.6948232 0.5772037 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 339.9039933895 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.010120 0.001166 0.003508 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.527068160273E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 0.001116606 0.000209767 -0.012900061 2 6 0.002260256 -0.000040647 0.015349559 3 6 0.018484427 -0.002405782 -0.036417918 4 6 -0.057667220 -0.001050280 0.014950920 5 6 0.015449567 -0.000454943 0.011162459 6 6 -0.013171851 -0.000472260 -0.005984974 7 1 0.003924685 -0.013073640 0.011704487 8 1 0.003071418 -0.000025279 0.002121949 9 1 0.002900941 0.000122475 -0.002710870 10 6 -0.007723436 -0.004096380 0.013538550 11 6 0.047232811 0.036899896 0.032556704 12 1 -0.003804614 0.000451344 0.001330710 13 1 0.000575192 0.000194381 0.004142052 14 1 0.012436030 0.013173118 0.003311740 15 8 0.068427962 -0.059001478 -0.127076356 16 16 -0.103370483 0.091760717 0.027001394 17 8 0.047915444 -0.063529084 0.020294877 18 1 0.007012752 -0.014396121 0.026958426 19 1 -0.045070487 0.015734197 0.000666354 ------------------------------------------------------------------- Cartesian Forces: Max 0.127076356 RMS 0.034026943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110521983 RMS 0.030595018 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= -3.70D-02 DEPred=-3.98D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 2.5227D-01 5.1772D-01 Trust test= 9.28D-01 RLast= 1.73D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Linear search step of 0.299 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09378956 RMS(Int)= 0.00268429 Iteration 2 RMS(Cart)= 0.00342093 RMS(Int)= 0.00071211 Iteration 3 RMS(Cart)= 0.00001185 RMS(Int)= 0.00071206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60246 -0.00016 0.00584 0.00000 0.00585 2.60831 R2 2.67172 -0.01947 -0.01167 0.00000 -0.01168 2.66004 R3 2.07440 -0.00372 -0.00498 0.00000 -0.00498 2.06942 R4 2.68655 -0.00067 0.00038 0.00000 0.00040 2.68695 R5 2.07449 -0.00390 -0.00557 0.00000 -0.00557 2.06893 R6 2.69215 0.03257 0.02947 0.00000 0.02948 2.72163 R7 2.74181 0.02484 0.05646 0.00000 0.05646 2.79827 R8 2.67977 -0.00008 -0.00453 0.00000 -0.00454 2.67523 R9 2.70807 0.06110 0.04107 0.00000 0.04107 2.74914 R10 2.60049 0.00313 0.00415 0.00000 0.00413 2.60462 R11 2.07441 -0.00395 -0.00548 0.00000 -0.00548 2.06894 R12 2.07354 -0.00417 -0.00582 0.00000 -0.00582 2.06772 R13 2.03215 0.01274 0.01311 0.00000 0.01311 2.04526 R14 2.04561 0.03637 0.03337 0.00000 0.03337 2.07898 R15 2.04158 0.01652 0.02241 0.00000 0.02241 2.06399 R16 3.48087 -0.08396 -0.18429 0.00000 -0.18429 3.29658 R17 2.03462 0.00876 0.01395 0.00000 0.01395 2.04857 R18 2.70659 0.07680 0.03520 0.00000 0.03520 2.74179 R19 3.05505 -0.07983 -0.11037 0.00000 -0.11037 2.94468 A1 2.10305 -0.00451 -0.00158 0.00000 -0.00160 2.10145 A2 2.10459 0.00188 0.00063 0.00000 0.00063 2.10522 A3 2.07554 0.00264 0.00094 0.00000 0.00094 2.07648 A4 2.10896 0.01561 0.01540 0.00000 0.01540 2.12437 A5 2.10654 -0.00859 -0.00835 0.00000 -0.00838 2.09817 A6 2.06765 -0.00704 -0.00710 0.00000 -0.00714 2.06051 A7 2.06371 -0.00762 -0.01818 0.00000 -0.01817 2.04554 A8 2.10299 -0.07028 -0.06285 0.00000 -0.06285 2.04014 A9 2.11643 0.07793 0.08097 0.00000 0.08094 2.19737 A10 2.09313 -0.02069 -0.00209 0.00000 -0.00219 2.09095 A11 2.06485 0.11052 0.05584 0.00000 0.05574 2.12059 A12 2.12518 -0.08991 -0.05379 0.00000 -0.05384 2.07135 A13 2.09945 0.01980 0.01067 0.00000 0.01062 2.11007 A14 2.07356 -0.00899 -0.00383 0.00000 -0.00384 2.06972 A15 2.11014 -0.01082 -0.00690 0.00000 -0.00689 2.10324 A16 2.09796 -0.00262 -0.00439 0.00000 -0.00444 2.09353 A17 2.07867 0.00168 0.00261 0.00000 0.00262 2.08129 A18 2.10655 0.00094 0.00177 0.00000 0.00178 2.10833 A19 1.90675 0.01323 0.03607 0.00000 0.03627 1.94303 A20 1.86158 -0.02493 -0.03170 0.00000 -0.03146 1.83012 A21 1.86811 -0.00600 -0.01288 0.00000 -0.01237 1.85574 A22 1.91572 0.01315 0.04532 0.00000 0.04485 1.96057 A23 2.12359 0.07308 -0.05127 0.00000 -0.05150 2.07209 A24 1.93870 -0.01759 0.04512 0.00000 0.04177 1.98047 A25 1.55774 -0.02369 0.01368 0.00000 0.01560 1.57333 A26 1.87594 0.00595 0.00094 0.00000 -0.00139 1.87455 A27 1.99799 -0.05194 -0.04237 0.00000 -0.04302 1.95498 A28 2.09540 0.05677 -0.07200 0.00000 -0.07200 2.02340 A29 2.09218 -0.01666 -0.00369 0.00000 -0.00369 2.08849 D1 -0.00113 0.00207 0.00137 0.00000 0.00147 0.00034 D2 3.13188 -0.00038 -0.00894 0.00000 -0.00869 3.12319 D3 -3.13774 0.00178 0.00528 0.00000 0.00530 -3.13244 D4 -0.00473 -0.00067 -0.00503 0.00000 -0.00485 -0.00959 D5 0.00603 0.00155 0.00690 0.00000 0.00688 0.01291 D6 -3.13918 -0.00100 0.00080 0.00000 0.00086 -3.13832 D7 -3.14046 0.00184 0.00305 0.00000 0.00311 -3.13735 D8 -0.00249 -0.00071 -0.00305 0.00000 -0.00291 -0.00540 D9 -0.00995 -0.00446 -0.01355 0.00000 -0.01349 -0.02344 D10 3.12061 -0.00120 -0.01981 0.00000 -0.01915 3.10145 D11 3.14004 -0.00205 -0.00346 0.00000 -0.00354 3.13650 D12 -0.01259 0.00121 -0.00972 0.00000 -0.00920 -0.02179 D13 0.01630 0.00313 0.01777 0.00000 0.01758 0.03388 D14 -3.11806 0.01584 0.03651 0.00000 0.03715 -3.08091 D15 -3.11417 0.00083 0.02474 0.00000 0.02484 -3.08933 D16 0.03466 0.01354 0.04348 0.00000 0.04441 0.07907 D17 1.03952 0.01081 0.03957 0.00000 0.03938 1.07890 D18 -0.97400 0.02443 0.05305 0.00000 0.05330 -0.92070 D19 -2.11345 0.01358 0.03266 0.00000 0.03242 -2.08103 D20 2.15622 0.02719 0.04615 0.00000 0.04634 2.20256 D21 -0.01180 0.00015 -0.01010 0.00000 -0.01025 -0.02204 D22 3.13853 0.00228 -0.00038 0.00000 -0.00065 3.13787 D23 3.12230 -0.01215 -0.02965 0.00000 -0.02880 3.09350 D24 -0.01056 -0.01002 -0.01992 0.00000 -0.01921 -0.02977 D25 -2.10674 -0.01680 0.01086 0.00000 0.01254 -2.09420 D26 -0.32911 -0.00145 0.03616 0.00000 0.03597 -0.29314 D27 2.10430 -0.02161 -0.04434 0.00000 -0.04578 2.05852 D28 1.04223 -0.00417 0.03003 0.00000 0.03167 1.07390 D29 2.81986 0.01118 0.05533 0.00000 0.05510 2.87496 D30 -1.02992 -0.00898 -0.02517 0.00000 -0.02665 -1.05656 D31 0.00051 -0.00252 -0.00242 0.00000 -0.00232 -0.00181 D32 -3.13740 0.00006 0.00377 0.00000 0.00379 -3.13361 D33 3.13319 -0.00468 -0.01234 0.00000 -0.01208 3.12111 D34 -0.00472 -0.00210 -0.00615 0.00000 -0.00597 -0.01069 D35 0.06356 -0.02877 -0.04952 0.00000 -0.04752 0.01605 D36 2.03420 -0.01070 0.00220 0.00000 0.00233 2.03653 D37 -2.34804 -0.02279 0.00389 0.00000 0.00176 -2.34628 D38 -1.34631 -0.04888 -0.07238 0.00000 -0.07238 -1.41869 Item Value Threshold Converged? Maximum Force 0.110522 0.000450 NO RMS Force 0.030595 0.000300 NO Maximum Displacement 0.411484 0.001800 NO RMS Displacement 0.094277 0.001200 NO Predicted change in Energy=-4.376581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028812 0.017514 0.088004 2 6 0 0.063645 0.024894 1.467801 3 6 0 1.291333 0.056227 2.184405 4 6 0 2.505814 0.050111 1.410295 5 6 0 2.438897 0.055621 -0.003784 6 6 0 1.224193 0.040730 -0.654934 7 1 0 0.706912 -0.760536 4.060893 8 1 0 -0.927270 0.001859 -0.445740 9 1 0 -0.868221 0.024188 2.042499 10 6 0 1.203401 0.114289 3.661433 11 6 0 3.812985 0.005065 2.047210 12 1 0 3.374423 0.054387 -0.572510 13 1 0 1.174475 0.037514 -1.747991 14 1 0 4.426248 0.873815 1.797976 15 8 0 3.933817 0.400420 3.741994 16 16 0 2.687469 0.732183 4.406554 17 8 0 2.099657 2.168893 4.270506 18 1 0 4.386164 -0.879691 1.794518 19 1 0 0.542066 0.968053 3.871326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380256 0.000000 3 C 2.447520 1.421872 0.000000 4 C 2.808034 2.442976 1.440225 0.000000 5 C 2.412133 2.794338 2.470844 1.415672 0.000000 6 C 1.407634 2.419323 2.840174 2.430599 1.378304 7 H 4.104756 2.784748 2.128346 3.304370 4.493048 8 H 1.095089 2.155013 3.441340 3.902981 3.395482 9 H 2.150526 1.094830 2.164448 3.432851 3.889124 10 C 3.762768 2.473673 1.480783 2.601542 3.868295 11 C 4.261292 3.793897 2.525900 1.454780 2.469261 12 H 3.410389 3.889086 3.455408 2.164721 1.094833 13 H 2.164214 3.402267 3.934176 3.427448 2.154380 14 H 4.795279 4.456678 3.262739 2.125288 2.804521 15 O 5.361653 4.504576 3.086628 2.756579 4.047780 16 S 5.121433 4.002621 2.709992 3.078276 4.468848 17 O 5.139081 4.073970 3.077103 3.582597 4.780225 18 H 4.764839 4.428226 3.256675 2.132575 2.810792 19 H 3.934524 2.625903 2.058769 3.279572 4.409872 6 7 8 9 10 6 C 0.000000 7 H 4.811302 0.000000 8 H 2.161960 4.854023 0.000000 9 H 3.413886 2.677825 2.489040 0.000000 10 C 4.317044 1.082307 4.628312 2.630719 0.000000 11 C 3.742284 3.780047 5.355822 4.681247 3.070436 12 H 2.151852 5.408154 4.303881 4.983895 4.758487 13 H 1.094192 5.882060 2.472744 4.305880 5.410047 14 H 4.118731 4.650307 5.869815 5.367779 3.799486 15 O 5.177297 3.444188 6.428541 5.107778 2.746549 16 S 5.313938 2.504056 6.094626 4.328157 1.771851 17 O 5.436494 3.250419 6.008436 4.286266 2.322851 18 H 4.104272 4.322910 5.833393 5.337326 3.821433 19 H 4.670359 1.746748 4.661495 2.494874 1.100150 11 12 13 14 15 11 C 0.000000 12 H 2.656633 0.000000 13 H 4.622374 2.494356 0.000000 14 H 1.092216 2.719742 4.883370 0.000000 15 O 1.744477 4.364356 6.155128 2.060533 0.000000 16 S 2.713299 5.071724 6.375746 3.138167 1.450893 17 O 3.544106 5.436080 6.451437 3.633683 2.602107 18 H 1.084057 2.738420 4.868838 1.753967 2.374018 19 H 3.866995 5.348336 5.730843 4.403922 3.441352 16 17 18 19 16 S 0.000000 17 O 1.558258 0.000000 18 H 3.508052 4.544501 0.000000 19 H 2.223703 2.006851 4.743878 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 -2.896420 -0.948503 0.065653 2 6 0 -1.642876 -1.433929 -0.247550 3 6 0 -0.508787 -0.579911 -0.326398 4 6 0 -0.725155 0.824930 -0.094339 5 6 0 -2.019604 1.292015 0.237870 6 6 0 -3.086592 0.423203 0.318024 7 1 0 0.784081 -1.708530 -1.585195 8 1 0 -3.756063 -1.623863 0.129874 9 1 0 -1.495215 -2.503919 -0.426355 10 6 0 0.793499 -1.221184 -0.618865 11 6 0 0.353795 1.791974 -0.225019 12 1 0 -2.160840 2.363389 0.413568 13 1 0 -4.087853 0.787098 0.567650 14 1 0 0.542956 2.331057 0.705865 15 8 0 2.000215 1.215375 -0.230857 16 16 0 2.169657 -0.221515 -0.122573 17 8 0 2.097695 -0.903206 1.276815 18 1 0 0.179531 2.531472 -0.998294 19 1 0 0.888452 -2.021379 0.130137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1044424 0.7428720 0.6031928 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 341.8882774765 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.017883 0.002046 0.008055 Ang= 2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117761094234E-01 A.U. after 18 cycles NFock= 17 Conv=0.77D-08 -V/T= 1.0003 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 0.000256313 0.000434233 -0.010596242 2 6 0.005159237 0.001145649 0.013395592 3 6 0.012554263 -0.006526710 -0.035895393 4 6 -0.046326629 -0.002391806 0.026228138 5 6 0.012857655 -0.001128049 0.012336043 6 6 -0.011484228 -0.000871169 -0.005337794 7 1 0.002886590 -0.009329065 0.007591250 8 1 0.001686319 -0.000131623 0.001820778 9 1 0.001008598 -0.000252639 -0.002137023 10 6 -0.007213530 -0.023700415 -0.031374177 11 6 0.035898360 0.035204184 0.044201032 12 1 -0.002201534 0.000713649 0.000333516 13 1 0.000741830 0.000403706 0.002409344 14 1 0.005773009 0.006724319 -0.003854990 15 8 0.045731162 -0.058756885 -0.127772450 16 16 -0.073385630 0.087879436 0.071434159 17 8 0.037322425 -0.029694677 0.011573665 18 1 0.001454850 -0.008747100 0.019557365 19 1 -0.022719061 0.009024960 0.006087185 ------------------------------------------------------------------- Cartesian Forces: Max 0.127772450 RMS 0.031080936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.190987513 RMS 0.037907663 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 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.01794 0.01807 0.01818 0.01824 Eigenvalues --- 0.01983 0.02025 0.02059 0.02129 0.02159 Eigenvalues --- 0.02225 0.02295 0.05032 0.05312 0.06735 Eigenvalues --- 0.07526 0.10251 0.12233 0.14888 0.15751 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16389 Eigenvalues --- 0.21954 0.22000 0.22611 0.24373 0.24757 Eigenvalues --- 0.24988 0.30590 0.33650 0.33667 0.33685 Eigenvalues --- 0.33743 0.36929 0.37229 0.37230 0.37396 Eigenvalues --- 0.37902 0.39881 0.41342 0.41626 0.42131 Eigenvalues --- 0.42627 0.48488 0.49740 0.80432 1.12631 Eigenvalues --- 12.40295 RFO step: Lambda=-1.25587500D-01 EMin= 2.10817619D-03 Quartic linear search produced a step of 0.37125. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.10172308 RMS(Int)= 0.01410332 Iteration 2 RMS(Cart)= 0.01498842 RMS(Int)= 0.00078979 Iteration 3 RMS(Cart)= 0.00022330 RMS(Int)= 0.00078410 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00078410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60831 -0.00243 0.00217 0.00855 0.01071 2.61902 R2 2.66004 -0.01663 -0.00434 -0.00474 -0.00909 2.65095 R3 2.06942 -0.00236 -0.00185 -0.00421 -0.00606 2.06336 R4 2.68695 -0.00330 0.00015 -0.00644 -0.00629 2.68066 R5 2.06893 -0.00198 -0.00207 -0.00402 -0.00609 2.06284 R6 2.72163 -0.00561 0.01094 -0.02583 -0.01488 2.70675 R7 2.79827 -0.01699 0.02096 0.02833 0.04930 2.84757 R8 2.67523 0.00117 -0.00169 -0.00924 -0.01091 2.66432 R9 2.74914 0.05306 0.01525 0.02195 0.03720 2.78634 R10 2.60462 0.00533 0.00153 0.00987 0.01140 2.61601 R11 2.06894 -0.00206 -0.00203 -0.00401 -0.00605 2.06289 R12 2.06772 -0.00244 -0.00216 -0.00464 -0.00680 2.06092 R13 2.04526 0.00902 0.00487 0.01050 0.01537 2.06063 R14 2.07898 0.02182 0.01239 0.02055 0.03294 2.11192 R15 2.06399 0.00947 0.00832 0.01771 0.02603 2.09002 R16 3.29658 -0.04295 -0.06842 -0.17906 -0.24748 3.04910 R17 2.04857 0.00335 0.00518 0.00899 0.01417 2.06274 R18 2.74179 0.08230 0.01307 0.05147 0.06453 2.80632 R19 2.94468 -0.04247 -0.04097 -0.09109 -0.13206 2.81262 A1 2.10145 -0.00905 -0.00059 -0.00324 -0.00385 2.09760 A2 2.10522 0.00373 0.00024 0.00027 0.00051 2.10573 A3 2.07648 0.00534 0.00035 0.00299 0.00335 2.07983 A4 2.12437 0.00898 0.00572 -0.00144 0.00428 2.12864 A5 2.09817 -0.00573 -0.00311 -0.00150 -0.00462 2.09355 A6 2.06051 -0.00321 -0.00265 0.00295 0.00029 2.06080 A7 2.04554 0.00908 -0.00674 0.00389 -0.00284 2.04270 A8 2.04014 -0.04111 -0.02333 0.00455 -0.01881 2.02133 A9 2.19737 0.03221 0.03005 -0.00829 0.02174 2.21910 A10 2.09095 -0.02499 -0.00081 0.00594 0.00505 2.09600 A11 2.12059 0.10974 0.02069 -0.00436 0.01618 2.13676 A12 2.07135 -0.08508 -0.01999 -0.00201 -0.02210 2.04924 A13 2.11007 0.01973 0.00394 -0.00174 0.00222 2.11229 A14 2.06972 -0.00894 -0.00143 0.00295 0.00151 2.07123 A15 2.10324 -0.01074 -0.00256 -0.00119 -0.00376 2.09948 A16 2.09353 -0.00359 -0.00165 -0.00333 -0.00499 2.08854 A17 2.08129 0.00244 0.00097 0.00293 0.00390 2.08519 A18 2.10833 0.00115 0.00066 0.00039 0.00105 2.10937 A19 1.94303 0.00633 0.01347 0.03465 0.04780 1.99082 A20 1.83012 0.00244 -0.01168 0.03100 0.01894 1.84906 A21 1.85574 -0.00478 -0.00459 -0.00362 -0.00894 1.84680 A22 1.96057 0.00780 0.01665 0.05467 0.07082 2.03139 A23 2.07209 0.14612 -0.01912 -0.03460 -0.05429 2.01780 A24 1.98047 -0.05669 0.01551 0.00817 0.01929 1.99975 A25 1.57333 -0.05666 0.00579 0.00875 0.01668 1.59001 A26 1.87455 0.01179 -0.00052 0.00197 -0.00088 1.87367 A27 1.95498 -0.05738 -0.01597 -0.03009 -0.04764 1.90734 A28 2.02340 0.19099 -0.02673 0.08330 0.05657 2.07997 A29 2.08849 -0.04247 -0.00137 -0.04587 -0.04724 2.04125 D1 0.00034 0.00330 0.00055 0.00362 0.00415 0.00449 D2 3.12319 0.00567 -0.00322 0.00413 0.00096 3.12415 D3 -3.13244 -0.00021 0.00197 0.00065 0.00260 -3.12984 D4 -0.00959 0.00216 -0.00180 0.00117 -0.00058 -0.01017 D5 0.01291 -0.00188 0.00256 -0.00055 0.00198 0.01489 D6 -3.13832 -0.00276 0.00032 -0.00239 -0.00202 -3.14034 D7 -3.13735 0.00156 0.00116 0.00235 0.00349 -3.13386 D8 -0.00540 0.00068 -0.00108 0.00052 -0.00051 -0.00591 D9 -0.02344 0.00036 -0.00501 -0.00181 -0.00675 -0.03018 D10 3.10145 0.01173 -0.00711 0.00693 -0.00002 3.10144 D11 3.13650 -0.00193 -0.00131 -0.00226 -0.00357 3.13294 D12 -0.02179 0.00944 -0.00341 0.00647 0.00316 -0.01863 D13 0.03388 -0.00631 0.00653 -0.00300 0.00345 0.03733 D14 -3.08091 0.00983 0.01379 0.01602 0.03026 -3.05065 D15 -3.08933 -0.01802 0.00922 -0.01277 -0.00367 -3.09300 D16 0.07907 -0.00187 0.01649 0.00625 0.02313 0.10220 D17 1.07890 0.00306 0.01462 0.02469 0.03959 1.11848 D18 -0.92070 0.00433 0.01979 -0.00443 0.01504 -0.90566 D19 -2.08103 0.01520 0.01204 0.03443 0.04678 -2.03425 D20 2.20256 0.01648 0.01720 0.00531 0.02223 2.22479 D21 -0.02204 0.00784 -0.00380 0.00627 0.00240 -0.01964 D22 3.13787 0.00519 -0.00024 0.00484 0.00447 -3.14084 D23 3.09350 -0.00488 -0.01069 -0.01226 -0.02252 3.07098 D24 -0.02977 -0.00754 -0.00713 -0.01369 -0.02045 -0.05021 D25 -2.09420 -0.04497 0.00465 -0.02910 -0.02277 -2.11697 D26 -0.29314 -0.03116 0.01335 -0.00104 0.01169 -0.28145 D27 2.05852 -0.02372 -0.01700 -0.07999 -0.09796 1.96056 D28 1.07390 -0.02986 0.01176 -0.01041 0.00297 1.07688 D29 2.87496 -0.01605 0.02046 0.01766 0.03743 2.91239 D30 -1.05656 -0.00861 -0.00989 -0.06130 -0.07222 -1.12878 D31 -0.00181 -0.00362 -0.00086 -0.00455 -0.00533 -0.00714 D32 -3.13361 -0.00273 0.00141 -0.00270 -0.00129 -3.13489 D33 3.12111 -0.00088 -0.00449 -0.00305 -0.00738 3.11373 D34 -0.01069 0.00001 -0.00222 -0.00120 -0.00334 -0.01403 D35 0.01605 -0.05012 -0.01764 -0.15552 -0.17094 -0.15489 D36 2.03653 -0.03648 0.00086 -0.09541 -0.09447 1.94206 D37 -2.34628 -0.05600 0.00065 -0.09376 -0.09539 -2.44167 D38 -1.41869 -0.05099 -0.02687 -0.10476 -0.13163 -1.55032 Item Value Threshold Converged? Maximum Force 0.190988 0.000450 NO RMS Force 0.037908 0.000300 NO Maximum Displacement 0.623076 0.001800 NO RMS Displacement 0.099573 0.001200 NO Predicted change in Energy=-5.821862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026434 -0.004706 0.069339 2 6 0 0.055141 -0.012864 1.454943 3 6 0 1.272369 0.044127 2.181153 4 6 0 2.484662 0.072648 1.418814 5 6 0 2.433531 0.089619 0.009945 6 6 0 1.222882 0.055890 -0.660557 7 1 0 0.694902 -0.816460 4.111368 8 1 0 -0.923521 -0.038332 -0.467934 9 1 0 -0.878794 -0.043615 2.019239 10 6 0 1.140045 0.081494 3.681735 11 6 0 3.816501 0.018766 2.049171 12 1 0 3.371572 0.110560 -0.548004 13 1 0 1.186721 0.062864 -1.750527 14 1 0 4.492211 0.869998 1.844143 15 8 0 3.852275 0.331262 3.631731 16 16 0 2.624960 0.836749 4.297713 17 8 0 2.429375 2.312017 4.321947 18 1 0 4.376455 -0.896758 1.849782 19 1 0 0.427099 0.912277 3.906454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385925 0.000000 3 C 2.452446 1.418546 0.000000 4 C 2.805344 2.431294 1.432351 0.000000 5 C 2.409677 2.784827 2.462623 1.409899 0.000000 6 C 1.402822 2.417372 2.842165 2.432315 1.384335 7 H 4.176576 2.848097 2.190847 3.353147 4.545930 8 H 1.091883 2.157750 3.441859 3.897159 3.393308 9 H 2.150130 1.091609 2.159031 3.418605 3.876404 10 C 3.781132 2.478814 1.506868 2.632277 3.892970 11 C 4.276084 3.808141 2.547680 1.474465 2.464968 12 H 3.403578 3.876305 3.443742 2.157874 1.091634 13 H 2.159340 3.400184 3.932657 3.424832 2.157432 14 H 4.884486 4.540761 3.341111 2.201573 2.865560 15 O 5.238375 4.390337 2.973641 2.614239 3.897251 16 S 5.033838 3.925194 2.633929 2.981877 4.356581 17 O 5.406108 4.388824 3.326408 3.666880 4.851024 18 H 4.784184 4.428422 3.260433 2.168953 2.851822 19 H 3.965455 2.646534 2.108276 3.335700 4.459295 6 7 8 9 10 6 C 0.000000 7 H 4.879654 0.000000 8 H 2.157087 4.918820 0.000000 9 H 3.407088 2.729617 2.487582 0.000000 10 C 4.343158 1.090439 4.635991 2.618253 0.000000 11 C 3.751115 3.833359 5.367205 4.695805 3.135701 12 H 2.152330 5.452859 4.298418 4.967908 4.782389 13 H 1.090592 5.947849 2.471519 4.299864 5.432494 14 H 4.198191 4.733286 5.958265 5.450967 3.903268 15 O 5.041159 3.393570 6.304926 5.012352 2.724166 16 S 5.211526 2.548127 6.005737 4.271156 1.776180 17 O 5.600990 3.583310 6.301509 4.668560 2.654709 18 H 4.141782 4.321464 5.847943 5.326744 3.845436 19 H 4.714261 1.761318 4.675799 2.486094 1.117583 11 12 13 14 15 11 C 0.000000 12 H 2.636608 0.000000 13 H 4.621189 2.494375 0.000000 14 H 1.105990 2.748626 4.949685 0.000000 15 O 1.613515 4.213071 6.012148 1.973633 0.000000 16 S 2.672977 4.956384 6.264873 3.083461 1.485042 17 O 3.514062 5.426838 6.593772 3.531887 2.534647 18 H 1.091553 2.788163 4.904844 1.770553 2.226689 19 H 3.966851 5.399524 5.770612 4.558514 3.484951 16 17 18 19 16 S 0.000000 17 O 1.488374 0.000000 18 H 3.473492 4.494325 0.000000 19 H 2.233693 2.478108 4.806238 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 -2.909772 -0.918856 0.133135 2 6 0 -1.670301 -1.433604 -0.212602 3 6 0 -0.521363 -0.609947 -0.330085 4 6 0 -0.701771 0.794187 -0.112161 5 6 0 -1.968996 1.296625 0.247717 6 6 0 -3.060680 0.454835 0.374196 7 1 0 0.767538 -1.805443 -1.637499 8 1 0 -3.777865 -1.574289 0.228155 9 1 0 -1.553674 -2.505443 -0.383393 10 6 0 0.765176 -1.321589 -0.660290 11 6 0 0.383829 1.771443 -0.313379 12 1 0 -2.080505 2.370735 0.407461 13 1 0 -4.041059 0.847279 0.646658 14 1 0 0.663600 2.383126 0.564566 15 8 0 1.872034 1.153523 -0.396157 16 16 0 2.079242 -0.280990 -0.072755 17 8 0 2.348775 -0.619437 1.351346 18 1 0 0.230163 2.454748 -1.150619 19 1 0 0.860720 -2.146125 0.088043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0968563 0.7415553 0.6113865 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 341.7388003246 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999515 0.029628 -0.009569 -0.000016 Ang= 3.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.240982625378E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-08 -V/T= 0.9993 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 -0.000048085 0.000538330 -0.005752041 2 6 0.004680633 0.002241694 0.009668417 3 6 0.000315599 -0.009107979 -0.019012792 4 6 -0.023597074 -0.003542044 0.022998807 5 6 0.007147431 -0.000621155 0.007476857 6 6 -0.006656755 -0.000871586 -0.002918598 7 1 0.011126067 -0.003135507 0.003686229 8 1 0.000324472 -0.000243600 0.001392760 9 1 -0.000404871 -0.000637567 -0.001437894 10 6 -0.009019295 0.021094881 -0.044888100 11 6 0.025169351 0.027847848 0.045709348 12 1 -0.000753672 0.000759322 -0.000590924 13 1 0.000888123 0.000414955 0.000656182 14 1 -0.001128709 0.001326015 -0.012387337 15 8 0.034307793 -0.053809421 -0.104509575 16 16 -0.018416623 0.045298092 0.098914994 17 8 -0.007296975 -0.019445906 -0.013292013 18 1 -0.002796070 -0.004787832 0.011469925 19 1 -0.013841339 -0.003318539 0.002815754 ------------------------------------------------------------------- Cartesian Forces: Max 0.104509575 RMS 0.025256383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.156489917 RMS 0.030620066 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= -3.59D-02 DEPred=-5.82D-02 R= 6.16D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 4.2426D-01 1.3385D+00 Trust test= 6.16D-01 RLast= 4.46D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.01632 0.01808 0.01815 0.01821 Eigenvalues --- 0.01974 0.02025 0.02047 0.02129 0.02158 Eigenvalues --- 0.02212 0.02295 0.04277 0.06135 0.06627 Eigenvalues --- 0.07151 0.11611 0.13181 0.15562 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16298 0.18758 Eigenvalues --- 0.22000 0.22564 0.23441 0.24475 0.24976 Eigenvalues --- 0.28337 0.33649 0.33665 0.33685 0.33723 Eigenvalues --- 0.36155 0.37198 0.37228 0.37296 0.37777 Eigenvalues --- 0.39805 0.40751 0.41515 0.42098 0.42577 Eigenvalues --- 0.48465 0.49726 0.58120 0.82323 1.08762 Eigenvalues --- 11.18671 RFO step: Lambda=-1.35675070D-01 EMin= 3.35213491D-03 Quartic linear search produced a step of 0.24888. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.15906208 RMS(Int)= 0.01994995 Iteration 2 RMS(Cart)= 0.03046231 RMS(Int)= 0.00087163 Iteration 3 RMS(Cart)= 0.00085230 RMS(Int)= 0.00068107 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00068107 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61902 -0.00400 0.00267 0.01244 0.01515 2.63417 R2 2.65095 -0.01070 -0.00226 -0.01025 -0.01251 2.63844 R3 2.06336 -0.00096 -0.00151 -0.00661 -0.00812 2.05524 R4 2.68066 -0.00402 -0.00156 -0.01426 -0.01579 2.66488 R5 2.06284 -0.00038 -0.00151 -0.00577 -0.00729 2.05556 R6 2.70675 -0.01201 -0.00370 -0.05571 -0.05942 2.64733 R7 2.84757 -0.03683 0.01227 0.02096 0.03323 2.88080 R8 2.66432 0.00357 -0.00272 -0.01358 -0.01634 2.64798 R9 2.78634 0.03816 0.00926 0.04494 0.05420 2.84053 R10 2.61601 0.00381 0.00284 0.01837 0.02117 2.63718 R11 2.06289 -0.00033 -0.00150 -0.00573 -0.00723 2.05566 R12 2.06092 -0.00068 -0.00169 -0.00690 -0.00859 2.05233 R13 2.06063 -0.00051 0.00382 0.01243 0.01626 2.07689 R14 2.11192 0.00693 0.00820 0.03038 0.03858 2.15051 R15 2.09002 0.00263 0.00648 0.02664 0.03312 2.12314 R16 3.04910 -0.02375 -0.06159 -0.26535 -0.32694 2.72216 R17 2.06274 0.00049 0.00353 0.01275 0.01628 2.07902 R18 2.80632 0.06845 0.01606 0.10978 0.12584 2.93216 R19 2.81262 -0.01853 -0.03287 -0.14629 -0.17916 2.63346 A1 2.09760 -0.00805 -0.00096 -0.01001 -0.01097 2.08663 A2 2.10573 0.00293 0.00013 0.00180 0.00190 2.10764 A3 2.07983 0.00512 0.00083 0.00814 0.00895 2.08877 A4 2.12864 0.00409 0.00106 -0.00385 -0.00278 2.12586 A5 2.09355 -0.00362 -0.00115 -0.00311 -0.00432 2.08922 A6 2.06080 -0.00051 0.00007 0.00666 0.00667 2.06747 A7 2.04270 0.01423 -0.00071 0.01850 0.01761 2.06031 A8 2.02133 -0.02343 -0.00468 0.00461 -0.00022 2.02112 A9 2.21910 0.00917 0.00541 -0.02343 -0.01815 2.20095 A10 2.09600 -0.02391 0.00126 -0.00312 -0.00198 2.09402 A11 2.13676 0.09351 0.00403 0.03580 0.03980 2.17657 A12 2.04924 -0.06980 -0.00550 -0.03284 -0.03832 2.01093 A13 2.11229 0.01562 0.00055 0.00353 0.00393 2.11623 A14 2.07123 -0.00687 0.00038 0.00199 0.00238 2.07361 A15 2.09948 -0.00879 -0.00094 -0.00579 -0.00670 2.09278 A16 2.08854 -0.00212 -0.00124 -0.00604 -0.00735 2.08119 A17 2.08519 0.00197 0.00097 0.00582 0.00681 2.09200 A18 2.10937 0.00015 0.00026 0.00017 0.00045 2.10982 A19 1.99082 0.00502 0.01190 0.05000 0.06070 2.05153 A20 1.84906 0.00287 0.00471 0.03861 0.04193 1.89100 A21 1.84680 -0.00307 -0.00222 -0.01358 -0.01816 1.82863 A22 2.03139 -0.02897 0.01762 0.01680 0.03277 2.06416 A23 2.01780 0.13836 -0.01351 0.02756 0.01243 2.03023 A24 1.99975 -0.03110 0.00480 0.00849 0.01057 2.01032 A25 1.59001 -0.02608 0.00415 0.05119 0.05455 1.64457 A26 1.87367 0.01275 -0.00022 0.00061 0.00058 1.87425 A27 1.90734 -0.06966 -0.01186 -0.10446 -0.11727 1.79007 A28 2.07997 0.15649 0.01408 0.20670 0.22078 2.30075 A29 2.04125 0.00584 -0.01176 -0.03827 -0.05003 1.99123 D1 0.00449 -0.00057 0.00103 -0.00500 -0.00425 0.00023 D2 3.12415 -0.00273 0.00024 -0.02117 -0.02107 3.10309 D3 -3.12984 0.00089 0.00065 0.00640 0.00680 -3.12304 D4 -0.01017 -0.00128 -0.00015 -0.00977 -0.01001 -0.02018 D5 0.01489 0.00185 0.00049 0.01264 0.01297 0.02786 D6 -3.14034 0.00106 -0.00050 0.00774 0.00723 -3.13312 D7 -3.13386 0.00040 0.00087 0.00138 0.00200 -3.13186 D8 -0.00591 -0.00039 -0.00013 -0.00351 -0.00374 -0.00965 D9 -0.03018 -0.00322 -0.00168 -0.01865 -0.02024 -0.05043 D10 3.10144 -0.00636 0.00000 -0.05057 -0.05080 3.05064 D11 3.13294 -0.00105 -0.00089 -0.00265 -0.00350 3.12943 D12 -0.01863 -0.00420 0.00079 -0.03458 -0.03406 -0.05269 D13 0.03733 0.00469 0.00086 0.03421 0.03507 0.07240 D14 -3.05065 0.01142 0.00753 0.03888 0.04671 -3.00394 D15 -3.09300 0.00845 -0.00091 0.07003 0.06897 -3.02403 D16 0.10220 0.01517 0.00576 0.07471 0.08061 0.18281 D17 1.11848 0.01404 0.00985 0.08014 0.09067 1.20915 D18 -0.90566 0.01326 0.00374 0.04537 0.04799 -0.85767 D19 -2.03425 0.01053 0.01164 0.04477 0.05754 -1.97671 D20 2.22479 0.00975 0.00553 0.01001 0.01486 2.23965 D21 -0.01964 -0.00343 0.00060 -0.02724 -0.02663 -0.04627 D22 -3.14084 -0.00143 0.00111 -0.01202 -0.01096 3.13139 D23 3.07098 -0.00494 -0.00561 -0.02965 -0.03494 3.03604 D24 -0.05021 -0.00295 -0.00509 -0.01444 -0.01927 -0.06948 D25 -2.11697 -0.02385 -0.00567 0.03017 0.02451 -2.09246 D26 -0.28145 0.01352 0.00291 0.12418 0.12741 -0.15404 D27 1.96056 0.01428 -0.02438 0.00551 -0.01928 1.94128 D28 1.07688 -0.01847 0.00074 0.03393 0.03473 1.11161 D29 2.91239 0.01891 0.00932 0.12794 0.13763 3.05002 D30 -1.12878 0.01966 -0.01797 0.00927 -0.00906 -1.13784 D31 -0.00714 0.00021 -0.00133 0.00330 0.00203 -0.00511 D32 -3.13489 0.00100 -0.00032 0.00822 0.00778 -3.12712 D33 3.11373 -0.00179 -0.00184 -0.01206 -0.01371 3.10002 D34 -0.01403 -0.00100 -0.00083 -0.00714 -0.00796 -0.02199 D35 -0.15489 0.01418 -0.04254 0.02416 -0.01719 -0.17208 D36 1.94206 0.00774 -0.02351 0.08070 0.05878 2.00084 D37 -2.44167 0.00183 -0.02374 0.08602 0.05949 -2.38218 D38 -1.55032 0.04045 -0.03276 0.05926 0.02650 -1.52382 Item Value Threshold Converged? Maximum Force 0.156490 0.000450 NO RMS Force 0.030620 0.000300 NO Maximum Displacement 0.721417 0.001800 NO RMS Displacement 0.168880 0.001200 NO Predicted change in Energy=-7.478921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012930 -0.095362 0.009210 2 6 0 0.029181 -0.037917 1.401875 3 6 0 1.230667 0.107444 2.125713 4 6 0 2.433330 0.132411 1.407715 5 6 0 2.413257 0.102271 0.006932 6 6 0 1.213734 -0.007751 -0.697739 7 1 0 0.732709 -0.588914 4.211022 8 1 0 -0.925253 -0.190497 -0.532648 9 1 0 -0.907721 -0.069700 1.953610 10 6 0 1.080622 0.278735 3.633064 11 6 0 3.801798 0.110451 2.029216 12 1 0 3.357916 0.132148 -0.531632 13 1 0 1.206130 -0.044008 -1.783151 14 1 0 4.490347 0.975745 1.830590 15 8 0 3.855522 0.258529 3.461084 16 16 0 2.770605 0.637889 4.503486 17 8 0 2.629194 2.009728 4.703705 18 1 0 4.376988 -0.812410 1.862322 19 1 0 0.302862 1.086744 3.826082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393944 0.000000 3 C 2.450224 1.410192 0.000000 4 C 2.804645 2.410183 1.400908 0.000000 5 C 2.408451 2.765744 2.426474 1.401251 0.000000 6 C 1.396203 2.410903 2.825851 2.437211 1.395537 7 H 4.291491 2.947856 2.254194 3.357224 4.579994 8 H 1.087588 2.162546 3.435643 3.892218 3.394482 9 H 2.151499 1.087753 2.152605 3.391383 3.853314 10 C 3.796345 2.486765 1.524455 2.608335 3.867284 11 C 4.298639 3.827297 2.572942 1.503146 2.453109 12 H 3.396056 3.853290 3.404009 2.148470 1.087807 13 H 2.153816 3.395532 3.911874 3.423269 2.164013 14 H 4.950955 4.594922 3.386230 2.263040 2.898790 15 O 5.177469 4.355354 2.948882 2.500972 3.746426 16 S 5.323621 4.194294 2.882114 3.154847 4.542420 17 O 5.771874 4.674933 3.495798 3.798188 5.073923 18 H 4.795121 4.440189 3.288593 2.208429 2.852254 19 H 4.006238 2.686362 2.170508 3.361272 4.473126 6 7 8 9 10 6 C 0.000000 7 H 4.966394 0.000000 8 H 2.153118 5.040831 0.000000 9 H 3.396183 2.838399 2.489252 0.000000 10 C 4.342309 1.099043 4.647243 2.625925 0.000000 11 C 3.761426 3.829973 5.385046 4.713570 3.163139 12 H 2.155151 5.468492 4.295303 4.940934 4.748921 13 H 1.086044 6.037480 2.475482 4.293298 5.427274 14 H 4.253928 4.715342 6.022768 5.499748 3.919306 15 O 4.934142 3.321525 6.245585 5.006866 2.780298 16 S 5.467489 2.396581 6.301447 4.531295 1.934598 17 O 5.937116 3.254586 6.700334 4.939313 2.557476 18 H 4.148200 4.341326 5.851189 5.337425 3.897712 19 H 4.742632 1.772224 4.705118 2.511777 1.138000 11 12 13 14 15 11 C 0.000000 12 H 2.599124 0.000000 13 H 4.614704 2.495498 0.000000 14 H 1.123515 2.752117 4.988497 0.000000 15 O 1.440506 4.025588 5.883265 1.891007 0.000000 16 S 2.731952 5.094420 6.514167 3.196252 1.551632 17 O 3.483553 5.609375 6.951420 3.576003 2.472789 18 H 1.100168 2.767980 4.892265 1.792026 1.993709 19 H 4.052706 5.406873 5.792926 4.639972 3.666137 16 17 18 19 16 S 0.000000 17 O 1.393566 0.000000 18 H 3.414613 4.369520 0.000000 19 H 2.598096 2.652159 4.905267 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 -3.027370 -0.896603 0.061538 2 6 0 -1.768023 -1.446067 -0.173438 3 6 0 -0.603079 -0.651693 -0.196209 4 6 0 -0.746480 0.732557 -0.035486 5 6 0 -2.009296 1.279741 0.227931 6 6 0 -3.149451 0.476791 0.281233 7 1 0 0.916295 -1.892130 -1.307159 8 1 0 -3.912614 -1.527664 0.092405 9 1 0 -1.665495 -2.520444 -0.309118 10 6 0 0.712730 -1.407586 -0.341927 11 6 0 0.362850 1.733045 -0.202396 12 1 0 -2.097283 2.356043 0.358906 13 1 0 -4.127226 0.909009 0.472637 14 1 0 0.636270 2.376074 0.677400 15 8 0 1.690162 1.195191 -0.357363 16 16 0 2.249834 -0.242491 -0.191828 17 8 0 2.638314 -0.555303 1.109424 18 1 0 0.269108 2.394484 -1.076513 19 1 0 0.724504 -2.255729 0.416729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2486693 0.6971249 0.5695588 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 340.5782034746 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.008034 -0.007624 -0.004545 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.504832517949E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-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 -0.001243187 0.000849503 0.002891693 2 6 -0.001940898 0.003241700 0.001187719 3 6 -0.008932577 0.000230782 0.027623117 4 6 0.012585330 -0.001854718 0.009582770 5 6 -0.000945234 -0.002928851 -0.006105201 6 6 0.004140410 -0.000524965 0.000383123 7 1 -0.003138028 -0.002249240 -0.010211337 8 1 -0.001139471 -0.000619442 0.000827214 9 1 -0.001633259 -0.001120070 -0.000319748 10 6 0.018523747 -0.000984250 -0.013015477 11 6 0.006807628 0.020423996 0.013098411 12 1 0.000462697 0.001071887 -0.002210671 13 1 0.001226896 0.000693727 -0.000940113 14 1 -0.007234180 -0.000896493 -0.018863805 15 8 0.019822880 -0.028931312 -0.018756886 16 16 -0.049804249 -0.044025330 0.001071480 17 8 -0.002678439 0.071408252 0.017286039 18 1 -0.003576413 -0.005436354 -0.003272379 19 1 0.018696348 -0.008348823 -0.000255949 ------------------------------------------------------------------- Cartesian Forces: Max 0.071408252 RMS 0.016091030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095993923 RMS 0.023205854 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= -2.64D-02 DEPred=-7.48D-02 R= 3.53D-01 Trust test= 3.53D-01 RLast= 5.73D-01 DXMaxT set to 4.24D-01 ITU= 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00440 0.01808 0.01812 0.01830 0.01941 Eigenvalues --- 0.02016 0.02040 0.02129 0.02158 0.02211 Eigenvalues --- 0.02292 0.03276 0.05797 0.06109 0.06755 Eigenvalues --- 0.11129 0.11596 0.13959 0.15977 0.15989 Eigenvalues --- 0.15993 0.15998 0.16251 0.16596 0.21790 Eigenvalues --- 0.22001 0.22566 0.23232 0.24492 0.24992 Eigenvalues --- 0.33358 0.33651 0.33667 0.33685 0.34347 Eigenvalues --- 0.36265 0.37198 0.37234 0.37444 0.38252 Eigenvalues --- 0.39826 0.41308 0.41802 0.42108 0.42610 Eigenvalues --- 0.48419 0.49713 0.66567 0.82756 0.98319 Eigenvalues --- 10.65521 RFO step: Lambda=-2.67027509D-02 EMin= 4.39516309D-03 Quartic linear search produced a step of -0.26992. Iteration 1 RMS(Cart)= 0.08613085 RMS(Int)= 0.00328615 Iteration 2 RMS(Cart)= 0.00526447 RMS(Int)= 0.00065430 Iteration 3 RMS(Cart)= 0.00001911 RMS(Int)= 0.00065420 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00065420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.00422 -0.00409 0.00127 -0.00282 2.63135 R2 2.63844 0.01337 0.00338 0.00761 0.01092 2.64936 R3 2.05524 0.00062 0.00219 -0.00029 0.00190 2.05715 R4 2.66488 -0.00259 0.00426 -0.00855 -0.00424 2.66064 R5 2.05556 0.00128 0.00197 0.00162 0.00359 2.05915 R6 2.64733 -0.02539 0.01604 -0.03838 -0.02229 2.62504 R7 2.88080 -0.02788 -0.00897 -0.08061 -0.08958 2.79122 R8 2.64798 0.00101 0.00441 0.00670 0.01112 2.65910 R9 2.84053 -0.03746 -0.01463 -0.01016 -0.02479 2.81574 R10 2.63718 0.00096 -0.00571 0.00437 -0.00139 2.63579 R11 2.05566 0.00153 0.00195 0.00220 0.00415 2.05981 R12 2.05233 0.00091 0.00232 0.00063 0.00295 2.05527 R13 2.07689 -0.00260 -0.00439 -0.00570 -0.01009 2.06680 R14 2.15051 -0.01875 -0.01041 -0.01917 -0.02958 2.12093 R15 2.12314 -0.00179 -0.00894 0.00091 -0.00803 2.11511 R16 2.72216 -0.00177 0.08825 -0.11608 -0.02783 2.69433 R17 2.07902 0.00319 -0.00439 0.00734 0.00294 2.08196 R18 2.93216 0.05572 -0.03397 0.07074 0.03677 2.96893 R19 2.63346 0.07305 0.04836 0.09479 0.14315 2.77660 A1 2.08663 0.00352 0.00296 -0.00144 0.00149 2.08812 A2 2.10764 -0.00308 -0.00051 -0.00665 -0.00718 2.10045 A3 2.08877 -0.00041 -0.00241 0.00827 0.00583 2.09460 A4 2.12586 -0.01126 0.00075 -0.01663 -0.01580 2.11006 A5 2.08922 0.00457 0.00117 0.00090 0.00199 2.09121 A6 2.06747 0.00680 -0.00180 0.01612 0.01423 2.08170 A7 2.06031 0.00578 -0.00475 0.02906 0.02428 2.08459 A8 2.02112 0.04003 0.00006 0.03065 0.03041 2.05153 A9 2.20095 -0.04561 0.00490 -0.05848 -0.05388 2.14707 A10 2.09402 0.01691 0.00053 -0.00676 -0.00625 2.08776 A11 2.17657 -0.07744 -0.01074 -0.00081 -0.01171 2.16486 A12 2.01093 0.06059 0.01034 0.00584 0.01601 2.02694 A13 2.11623 -0.01548 -0.00106 -0.00614 -0.00722 2.10901 A14 2.07361 0.00941 -0.00064 0.01168 0.01099 2.08460 A15 2.09278 0.00617 0.00181 -0.00509 -0.00334 2.08944 A16 2.08119 0.00088 0.00198 0.00237 0.00429 2.08549 A17 2.09200 0.00088 -0.00184 0.00589 0.00408 2.09608 A18 2.10982 -0.00175 -0.00012 -0.00822 -0.00832 2.10151 A19 2.05153 -0.01839 -0.01639 -0.06557 -0.08299 1.96853 A20 1.89100 0.00921 -0.01132 -0.01243 -0.02493 1.86607 A21 1.82863 0.00458 0.00490 -0.00586 -0.00333 1.82530 A22 2.06416 0.00741 -0.00885 -0.07259 -0.08229 1.98187 A23 2.03023 -0.09599 -0.00336 -0.00960 -0.01249 2.01774 A24 2.01032 0.01059 -0.00285 -0.02819 -0.03241 1.97792 A25 1.64457 0.04477 -0.01473 0.15325 0.13983 1.78440 A26 1.87425 -0.00105 -0.00016 0.03990 0.03714 1.91138 A27 1.79007 0.04375 0.03165 -0.05088 -0.01991 1.77015 A28 2.30075 -0.06208 -0.05959 0.04097 -0.01862 2.28213 A29 1.99123 0.00326 0.01350 0.05457 0.06807 2.05930 D1 0.00023 0.00081 0.00115 0.00685 0.00841 0.00864 D2 3.10309 0.00409 0.00569 0.01890 0.02499 3.12808 D3 -3.12304 -0.00152 -0.00184 -0.00482 -0.00643 -3.12947 D4 -0.02018 0.00176 0.00270 0.00723 0.01014 -0.01004 D5 0.02786 -0.00221 -0.00350 -0.00171 -0.00521 0.02265 D6 -3.13312 -0.00109 -0.00195 0.00022 -0.00191 -3.13503 D7 -3.13186 0.00007 -0.00054 0.00969 0.00945 -3.12241 D8 -0.00965 0.00119 0.00101 0.01161 0.01275 0.00310 D9 -0.05043 0.00341 0.00546 -0.00248 0.00269 -0.04774 D10 3.05064 0.00730 0.01371 0.02665 0.04151 3.09215 D11 3.12943 0.00021 0.00095 -0.01407 -0.01354 3.11589 D12 -0.05269 0.00410 0.00919 0.01506 0.02528 -0.02740 D13 0.07240 -0.00547 -0.00947 -0.00815 -0.01762 0.05478 D14 -3.00394 -0.00909 -0.01261 0.02526 0.01216 -2.99178 D15 -3.02403 -0.01218 -0.01862 -0.04322 -0.06098 -3.08501 D16 0.18281 -0.01581 -0.02176 -0.00981 -0.03119 0.15162 D17 1.20915 -0.00801 -0.02447 0.04723 0.02417 1.23332 D18 -0.85767 -0.00899 -0.01295 0.10772 0.09421 -0.76346 D19 -1.97671 -0.00215 -0.01553 0.08164 0.06667 -1.91004 D20 2.23965 -0.00313 -0.00401 0.14213 0.13670 2.37636 D21 -0.04627 0.00500 0.00719 0.01505 0.02230 -0.02397 D22 3.13139 0.00170 0.00296 0.00085 0.00373 3.13512 D23 3.03604 0.00341 0.00943 -0.01549 -0.00612 3.02992 D24 -0.06948 0.00011 0.00520 -0.02970 -0.02469 -0.09418 D25 -2.09246 0.00116 -0.00661 -0.11817 -0.12331 -2.21577 D26 -0.15404 -0.00638 -0.03439 0.02841 -0.00688 -0.16092 D27 1.94128 -0.01624 0.00520 -0.07406 -0.06930 1.87198 D28 1.11161 -0.00114 -0.00937 -0.08577 -0.09376 1.01784 D29 3.05002 -0.00867 -0.03715 0.06081 0.02267 3.07269 D30 -1.13784 -0.01854 0.00245 -0.04167 -0.03975 -1.17759 D31 -0.00511 -0.00103 -0.00055 -0.00930 -0.01007 -0.01518 D32 -3.12712 -0.00220 -0.00210 -0.01141 -0.01352 -3.14063 D33 3.10002 0.00236 0.00370 0.00540 0.00885 3.10887 D34 -0.02199 0.00120 0.00215 0.00329 0.00540 -0.01658 D35 -0.17208 -0.01619 0.00464 -0.11462 -0.11074 -0.28282 D36 2.00084 -0.01943 -0.01587 -0.10575 -0.12161 1.87922 D37 -2.38218 -0.00209 -0.01606 -0.03229 -0.04759 -2.42977 D38 -1.52382 -0.01972 -0.00715 0.08493 0.07777 -1.44604 Item Value Threshold Converged? Maximum Force 0.095994 0.000450 NO RMS Force 0.023206 0.000300 NO Maximum Displacement 0.347704 0.001800 NO RMS Displacement 0.087036 0.001200 NO Predicted change in Energy=-2.092276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014375 -0.058497 0.031645 2 6 0 0.030979 -0.006901 1.423038 3 6 0 1.243206 0.122850 2.127301 4 6 0 2.441795 0.142751 1.425429 5 6 0 2.424973 0.099986 0.019043 6 6 0 1.220919 0.009166 -0.679150 7 1 0 0.873994 -0.701633 4.080044 8 1 0 -0.929001 -0.147597 -0.504209 9 1 0 -0.905974 -0.046519 1.977922 10 6 0 1.169954 0.234587 3.598295 11 6 0 3.785312 0.090634 2.067630 12 1 0 3.366981 0.121891 -0.528909 13 1 0 1.216113 -0.024314 -1.766229 14 1 0 4.466553 0.918949 1.747378 15 8 0 3.795317 0.222866 3.487226 16 16 0 2.691215 0.742639 4.476735 17 8 0 2.567901 2.193725 4.671745 18 1 0 4.294967 -0.877081 1.935043 19 1 0 0.335241 0.948032 3.830478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392449 0.000000 3 C 2.436122 1.407948 0.000000 4 C 2.806332 2.415457 1.389113 0.000000 5 C 2.415834 2.777379 2.416992 1.407137 0.000000 6 C 1.401983 2.415660 2.808841 2.436726 1.394800 7 H 4.188329 2.872804 2.151579 3.196555 4.420391 8 H 1.088594 2.157694 3.422934 3.894877 3.403562 9 H 2.152947 1.089654 2.161012 3.398327 3.867024 10 C 3.760619 2.467250 1.477049 2.519396 3.795291 11 C 4.288058 3.810515 2.543010 1.490026 2.459130 12 H 3.403928 3.867247 3.400864 2.162369 1.090005 13 H 2.162797 3.402392 3.896404 3.422993 2.159626 14 H 4.870424 4.542765 3.341868 2.192209 2.797480 15 O 5.129886 4.299291 2.893556 2.467681 3.731118 16 S 5.250344 4.118705 2.828552 3.119703 4.511641 17 O 5.755305 4.672561 3.538013 3.842000 5.104097 18 H 4.755678 4.381890 3.217153 2.175778 2.850017 19 H 3.942993 2.607727 2.099080 3.297015 4.428680 6 7 8 9 10 6 C 0.000000 7 H 4.824471 0.000000 8 H 2.162715 4.957128 0.000000 9 H 3.403940 2.831320 2.484295 0.000000 10 C 4.283684 1.093701 4.624091 2.648416 0.000000 11 C 3.758663 3.626744 5.375487 4.694147 3.033769 12 H 2.154266 5.304302 4.304497 4.956884 4.676905 13 H 1.087605 5.895312 2.491868 4.303767 5.370966 14 H 4.153298 4.579749 5.942993 5.463453 3.842110 15 O 4.902233 3.120939 6.195804 4.944967 2.627737 16 S 5.411368 2.354905 6.221599 4.450461 1.828663 17 O 5.934538 3.406248 6.670879 4.933881 2.635293 18 H 4.131490 4.041642 5.811363 5.267016 3.710514 19 H 4.690698 1.753263 4.646314 2.441661 1.122345 11 12 13 14 15 11 C 0.000000 12 H 2.630207 0.000000 13 H 4.616543 2.485673 0.000000 14 H 1.119266 2.650630 4.878579 0.000000 15 O 1.425777 4.040175 5.857660 1.990519 0.000000 16 S 2.725059 5.089053 6.460552 3.260721 1.571092 17 O 3.561811 5.654894 6.942229 3.712392 2.606515 18 H 1.101726 2.816054 4.889373 1.813942 1.966928 19 H 3.968092 5.373845 5.748437 4.626866 3.551875 16 17 18 19 16 S 0.000000 17 O 1.469315 0.000000 18 H 3.414046 4.461182 0.000000 19 H 2.451622 2.691515 4.754276 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 -2.985147 -0.934568 0.085029 2 6 0 -1.724361 -1.457544 -0.190342 3 6 0 -0.587931 -0.626925 -0.220589 4 6 0 -0.736652 0.740799 -0.028629 5 6 0 -2.009046 1.268447 0.258835 6 6 0 -3.128554 0.439162 0.325567 7 1 0 0.835828 -1.632743 -1.481751 8 1 0 -3.856100 -1.586824 0.117254 9 1 0 -1.607653 -2.526718 -0.365248 10 6 0 0.721196 -1.268865 -0.456747 11 6 0 0.357659 1.733744 -0.220250 12 1 0 -2.121320 2.341359 0.414933 13 1 0 -4.108909 0.854581 0.547410 14 1 0 0.516856 2.400240 0.664734 15 8 0 1.658152 1.185933 -0.423874 16 16 0 2.215829 -0.258555 -0.157825 17 8 0 2.649321 -0.589914 1.206423 18 1 0 0.235404 2.348230 -1.126485 19 1 0 0.749866 -2.194913 0.176714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2320967 0.7037279 0.5814887 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 341.4810671634 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007709 -0.000875 -0.003068 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.684390141714E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 0.9980 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 0.000617370 0.000124213 0.000977752 2 6 -0.004966863 0.002527831 -0.003616494 3 6 -0.003970654 -0.002032829 0.004052321 4 6 0.008371037 -0.005535396 -0.009744043 5 6 -0.002166831 -0.000409892 -0.005111013 6 6 0.002420969 -0.000292589 0.001663178 7 1 -0.003028734 -0.007858767 -0.000244744 8 1 -0.000093319 -0.000161585 0.000134253 9 1 -0.000235365 -0.000388215 -0.000627199 10 6 -0.009820517 0.006877046 0.005999841 11 6 0.008719237 0.014287076 0.003689632 12 1 -0.000345953 0.000555435 -0.000485266 13 1 0.000224176 0.000340930 -0.000090607 14 1 -0.003182592 -0.002530908 -0.005054762 15 8 0.023155039 -0.013966813 -0.009437364 16 16 -0.022188752 0.020842305 0.023184242 17 8 0.000879296 -0.007485934 -0.004864547 18 1 0.000557819 -0.004686344 -0.004233662 19 1 0.005054636 -0.000205565 0.003808483 ------------------------------------------------------------------- Cartesian Forces: Max 0.023184242 RMS 0.007666909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030932349 RMS 0.005694684 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 7 8 DE= -1.80D-02 DEPred=-2.09D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-01 DXNew= 7.1352D-01 1.3073D+00 Trust test= 8.58D-01 RLast= 4.36D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.01799 0.01814 0.01827 0.02004 Eigenvalues --- 0.02021 0.02124 0.02141 0.02155 0.02216 Eigenvalues --- 0.02293 0.02995 0.06292 0.06803 0.07260 Eigenvalues --- 0.11033 0.11577 0.13751 0.15908 0.15996 Eigenvalues --- 0.15997 0.16000 0.16011 0.16631 0.21997 Eigenvalues --- 0.22101 0.22570 0.23614 0.24477 0.24931 Eigenvalues --- 0.33571 0.33652 0.33667 0.33685 0.35014 Eigenvalues --- 0.36409 0.36950 0.37210 0.37347 0.39697 Eigenvalues --- 0.40353 0.41332 0.42072 0.42463 0.47510 Eigenvalues --- 0.48432 0.49724 0.65197 0.79216 0.95928 Eigenvalues --- 10.63567 RFO step: Lambda=-1.20709410D-02 EMin= 4.45102381D-03 Quartic linear search produced a step of 0.00111. Iteration 1 RMS(Cart)= 0.12325827 RMS(Int)= 0.00838836 Iteration 2 RMS(Cart)= 0.01253788 RMS(Int)= 0.00042159 Iteration 3 RMS(Cart)= 0.00021349 RMS(Int)= 0.00039470 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63135 -0.00121 0.00000 0.00014 0.00003 2.63138 R2 2.64936 -0.00037 0.00001 -0.00096 -0.00102 2.64835 R3 2.05715 0.00003 0.00000 -0.00114 -0.00114 2.05601 R4 2.66064 0.00568 0.00000 0.01041 0.01037 2.67100 R5 2.05915 -0.00010 0.00000 -0.00104 -0.00104 2.05811 R6 2.62504 0.01980 -0.00002 0.03502 0.03506 2.66011 R7 2.79122 0.00982 -0.00010 0.01229 0.01219 2.80341 R8 2.65910 0.00413 0.00001 0.00961 0.00973 2.66883 R9 2.81574 0.00835 -0.00003 0.02157 0.02155 2.83729 R10 2.63579 -0.00330 0.00000 -0.00387 -0.00383 2.63196 R11 2.05981 -0.00004 0.00000 -0.00065 -0.00064 2.05917 R12 2.05527 0.00008 0.00000 -0.00087 -0.00087 2.05441 R13 2.06680 0.00744 -0.00001 0.01819 0.01818 2.08497 R14 2.12093 -0.00310 -0.00003 -0.00865 -0.00868 2.11225 R15 2.11511 -0.00236 -0.00001 -0.00074 -0.00075 2.11436 R16 2.69433 0.00880 -0.00003 0.00034 0.00031 2.69464 R17 2.08196 0.00488 0.00000 0.01781 0.01781 2.09977 R18 2.96893 0.03093 0.00004 0.06051 0.06056 3.02949 R19 2.77660 -0.00811 0.00016 -0.02474 -0.02458 2.75202 A1 2.08812 0.00207 0.00000 0.00463 0.00454 2.09266 A2 2.10045 -0.00120 -0.00001 -0.00547 -0.00544 2.09501 A3 2.09460 -0.00086 0.00001 0.00086 0.00090 2.09551 A4 2.11006 0.00151 -0.00002 0.00217 0.00195 2.11201 A5 2.09121 -0.00143 0.00000 -0.00709 -0.00721 2.08400 A6 2.08170 -0.00006 0.00002 0.00554 0.00542 2.08712 A7 2.08459 -0.00440 0.00003 -0.00640 -0.00630 2.07829 A8 2.05153 -0.00561 0.00003 -0.01493 -0.01500 2.03653 A9 2.14707 0.01001 -0.00006 0.02136 0.02118 2.16824 A10 2.08776 -0.00329 -0.00001 -0.00549 -0.00602 2.08175 A11 2.16486 0.00921 -0.00001 0.02741 0.02649 2.19135 A12 2.02694 -0.00577 0.00002 -0.01606 -0.01698 2.00995 A13 2.10901 0.00218 -0.00001 0.00368 0.00373 2.11274 A14 2.08460 -0.00052 0.00001 0.00432 0.00403 2.08864 A15 2.08944 -0.00164 0.00000 -0.00747 -0.00776 2.08168 A16 2.08549 0.00201 0.00000 0.00334 0.00333 2.08881 A17 2.09608 -0.00074 0.00000 0.00213 0.00202 2.09810 A18 2.10151 -0.00126 -0.00001 -0.00513 -0.00526 2.09625 A19 1.96853 -0.00790 -0.00009 -0.04378 -0.04356 1.92497 A20 1.86607 0.00993 -0.00003 0.05834 0.05863 1.92469 A21 1.82530 0.00023 0.00000 0.00938 0.01003 1.83533 A22 1.98187 -0.00452 -0.00009 -0.06660 -0.06706 1.91482 A23 2.01774 0.00501 -0.00001 -0.01179 -0.01155 2.00620 A24 1.97792 -0.00502 -0.00004 -0.00512 -0.00566 1.97226 A25 1.78440 0.00035 0.00015 0.08260 0.08279 1.86718 A26 1.91138 0.00136 0.00004 0.00306 0.00120 1.91259 A27 1.77015 0.00427 -0.00002 0.01405 0.01384 1.78399 A28 2.28213 -0.00787 -0.00002 -0.05537 -0.05539 2.22673 A29 2.05930 -0.00739 0.00008 0.00587 0.00594 2.06524 D1 0.00864 -0.00002 0.00001 -0.00946 -0.00946 -0.00081 D2 3.12808 0.00141 0.00003 0.02390 0.02369 -3.13142 D3 -3.12947 -0.00056 -0.00001 -0.01675 -0.01676 3.13696 D4 -0.01004 0.00087 0.00001 0.01661 0.01639 0.00636 D5 0.02265 -0.00065 -0.00001 -0.01288 -0.01298 0.00967 D6 -3.13503 0.00017 0.00000 0.01089 0.01073 -3.12430 D7 -3.12241 -0.00011 0.00001 -0.00563 -0.00569 -3.12810 D8 0.00310 0.00071 0.00001 0.01815 0.01802 0.02112 D9 -0.04774 0.00149 0.00000 0.03641 0.03635 -0.01139 D10 3.09215 0.00297 0.00005 0.05454 0.05419 -3.13685 D11 3.11589 0.00009 -0.00001 0.00338 0.00330 3.11919 D12 -0.02740 0.00157 0.00003 0.02151 0.02114 -0.00627 D13 0.05478 -0.00207 -0.00002 -0.04016 -0.04019 0.01459 D14 -2.99178 -0.00360 0.00001 -0.11588 -0.11652 -3.10830 D15 -3.08501 -0.00362 -0.00007 -0.05930 -0.05943 3.13875 D16 0.15162 -0.00514 -0.00003 -0.13502 -0.13576 0.01586 D17 1.23332 -0.00163 0.00003 -0.04323 -0.04345 1.18987 D18 -0.76346 -0.00371 0.00010 -0.06653 -0.06615 -0.82961 D19 -1.91004 -0.00011 0.00007 -0.02442 -0.02463 -1.93467 D20 2.37636 -0.00220 0.00015 -0.04773 -0.04733 2.32903 D21 -0.02397 0.00112 0.00002 0.01773 0.01802 -0.00595 D22 3.13512 -0.00034 0.00000 -0.01720 -0.01693 3.11819 D23 3.02992 0.00332 -0.00001 0.08989 0.08891 3.11883 D24 -0.09418 0.00186 -0.00003 0.05496 0.05396 -0.04022 D25 -2.21577 -0.00481 -0.00014 -0.04559 -0.04507 -2.26083 D26 -0.16092 -0.00409 -0.00001 0.00463 0.00470 -0.15622 D27 1.87198 0.00140 -0.00008 0.01086 0.01046 1.88245 D28 1.01784 -0.00638 -0.00010 -0.11933 -0.11906 0.89879 D29 3.07269 -0.00565 0.00003 -0.06912 -0.06929 3.00340 D30 -1.17759 -0.00017 -0.00004 -0.06288 -0.06353 -1.24112 D31 -0.01518 0.00023 -0.00001 0.00909 0.00888 -0.00630 D32 -3.14063 -0.00059 -0.00001 -0.01483 -0.01488 3.12768 D33 3.10887 0.00171 0.00001 0.04423 0.04381 -3.13051 D34 -0.01658 0.00088 0.00001 0.02032 0.02005 0.00347 D35 -0.28282 -0.00196 -0.00012 -0.06167 -0.06173 -0.34455 D36 1.87922 -0.00444 -0.00013 -0.09226 -0.09320 1.78602 D37 -2.42977 -0.00151 -0.00005 -0.05868 -0.05798 -2.48776 D38 -1.44604 0.00675 0.00009 0.22469 0.22478 -1.22126 Item Value Threshold Converged? Maximum Force 0.030932 0.000450 NO RMS Force 0.005695 0.000300 NO Maximum Displacement 0.688165 0.001800 NO RMS Displacement 0.128985 0.001200 NO Predicted change in Energy=-7.154444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026426 0.017114 0.057368 2 6 0 0.030248 0.031936 1.449748 3 6 0 1.243320 0.068901 2.174237 4 6 0 2.461468 0.076844 1.468843 5 6 0 2.441894 0.065713 0.056739 6 6 0 1.239024 0.039964 -0.644867 7 1 0 0.749888 -0.893274 4.013843 8 1 0 -0.916570 -0.015761 -0.484302 9 1 0 -0.916495 0.004325 1.987392 10 6 0 1.135701 0.075664 3.653813 11 6 0 3.829121 0.073825 2.088361 12 1 0 3.380567 0.093921 -0.495951 13 1 0 1.241608 0.044785 -1.731999 14 1 0 4.448209 0.890986 1.640203 15 8 0 3.849650 0.263066 3.501538 16 16 0 2.697276 0.893743 4.420411 17 8 0 2.426598 2.320219 4.307584 18 1 0 4.355622 -0.897919 1.973619 19 1 0 0.381265 0.831480 3.983872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392464 0.000000 3 C 2.442263 1.413434 0.000000 4 C 2.815183 2.431709 1.407667 0.000000 5 C 2.415956 2.785256 2.433184 1.412284 0.000000 6 C 1.401445 2.418391 2.819256 2.442028 1.392771 7 H 4.123821 2.819305 2.133871 3.216778 4.409219 8 H 1.087993 2.153900 3.426386 3.903138 3.402740 9 H 2.148082 1.089103 2.168844 3.418301 3.874270 10 C 3.764085 2.466139 1.483500 2.555729 3.826902 11 C 4.311454 3.852404 2.587231 1.501428 2.460071 12 H 3.400341 3.874819 3.420286 2.169205 1.089665 13 H 2.163162 3.404567 3.906312 3.425563 2.154231 14 H 4.777152 4.504733 3.351467 2.153911 2.685840 15 O 5.151684 4.341785 2.931277 2.468518 3.726576 16 S 5.190189 4.084187 2.799937 3.071593 4.448875 17 O 5.397171 4.375609 3.319601 3.618342 4.811727 18 H 4.821954 4.455102 3.265182 2.189243 2.874956 19 H 4.025734 2.680348 2.144631 3.349939 4.500551 6 7 8 9 10 6 C 0.000000 7 H 4.776375 0.000000 8 H 2.162283 4.876517 0.000000 9 H 3.402399 2.772908 2.471775 0.000000 10 C 4.300070 1.103319 4.619975 2.644533 0.000000 11 C 3.765672 3.758249 5.398907 4.747199 3.115310 12 H 2.147392 5.313498 4.298552 4.963845 4.718082 13 H 1.087147 5.842641 2.493621 4.300340 5.386942 14 H 4.030466 4.742924 5.840938 5.448556 3.961324 15 O 4.904877 3.347851 6.219447 5.007567 2.724670 16 S 5.339707 2.674144 6.159812 4.446345 1.922353 17 O 5.580024 3.636506 6.292515 4.682193 2.670554 18 H 4.177234 4.142928 5.883501 5.348781 3.760161 19 H 4.773622 1.763961 4.729351 2.520773 1.117753 11 12 13 14 15 11 C 0.000000 12 H 2.623027 0.000000 13 H 4.614241 2.470906 0.000000 14 H 1.118869 2.517603 4.729703 0.000000 15 O 1.425940 4.028470 5.851448 2.053564 0.000000 16 S 2.718786 5.027645 6.379017 3.285625 1.603137 17 O 3.455186 5.379629 6.561888 3.639305 2.628054 18 H 1.111151 2.834300 4.931266 1.822065 1.984549 19 H 4.006834 5.441380 5.833546 4.694290 3.547596 16 17 18 19 16 S 0.000000 17 O 1.456307 0.000000 18 H 3.456437 4.418704 0.000000 19 H 2.357615 2.550396 4.777809 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 -2.939496 -0.904644 0.146124 2 6 0 -1.702418 -1.449789 -0.187656 3 6 0 -0.557213 -0.631570 -0.317349 4 6 0 -0.681809 0.756259 -0.117515 5 6 0 -1.941957 1.294358 0.224567 6 6 0 -3.060238 0.475185 0.359527 7 1 0 0.654422 -1.695137 -1.715266 8 1 0 -3.811613 -1.548679 0.237552 9 1 0 -1.619735 -2.521813 -0.361074 10 6 0 0.709684 -1.311749 -0.682176 11 6 0 0.424758 1.761323 -0.257671 12 1 0 -2.041121 2.364860 0.402220 13 1 0 -4.020183 0.904039 0.636077 14 1 0 0.463511 2.409456 0.653532 15 8 0 1.725987 1.203432 -0.427572 16 16 0 2.208874 -0.280811 -0.061661 17 8 0 2.316666 -0.645620 1.344086 18 1 0 0.321594 2.397300 -1.162958 19 1 0 0.862057 -2.215773 -0.042728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0839507 0.7326098 0.6041311 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 341.5862945802 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.001943 0.008665 0.008346 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.659699367465E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-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 0.000673411 -0.000317092 0.001211289 2 6 0.001756753 -0.000447122 -0.002129683 3 6 0.002511322 -0.002486980 -0.003019695 4 6 -0.003994192 -0.003589411 -0.003680654 5 6 -0.002183263 0.001623356 0.001871888 6 6 0.000888751 0.000413139 0.001403549 7 1 0.014218404 0.003556573 0.005590406 8 1 -0.000312548 0.000280492 -0.000407699 9 1 0.000277846 0.000688659 0.000299000 10 6 0.010057076 0.025818037 0.003203890 11 6 -0.002886932 0.004869322 -0.002142613 12 1 0.000152627 -0.000664381 0.000174022 13 1 -0.000231004 -0.000418583 -0.000478798 14 1 -0.000317967 -0.002415705 0.003927125 15 8 0.014461897 -0.005205323 -0.006615569 16 16 -0.029281774 -0.016324894 0.009265151 17 8 -0.000291904 0.000011979 -0.004554185 18 1 -0.001474108 -0.000082829 -0.001724002 19 1 -0.004024395 -0.005309234 -0.002193419 ------------------------------------------------------------------- Cartesian Forces: Max 0.029281774 RMS 0.006928961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065464409 RMS 0.016535731 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 7 9 8 DE= 2.47D-03 DEPred=-7.15D-03 R=-3.45D-01 Trust test=-3.45D-01 RLast= 4.33D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58990. Iteration 1 RMS(Cart)= 0.07481798 RMS(Int)= 0.00317008 Iteration 2 RMS(Cart)= 0.00334413 RMS(Int)= 0.00009547 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00009537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00278 -0.00002 0.00000 0.00001 2.63138 R2 2.64835 0.00556 0.00060 0.00000 0.00062 2.64896 R3 2.05601 0.00047 0.00067 0.00000 0.00067 2.05668 R4 2.67100 -0.00341 -0.00612 0.00000 -0.00610 2.66490 R5 2.05811 -0.00011 0.00061 0.00000 0.00061 2.05872 R6 2.66011 -0.02610 -0.02068 0.00000 -0.02070 2.63940 R7 2.80341 0.00522 -0.00719 0.00000 -0.00719 2.79622 R8 2.66883 -0.00651 -0.00574 0.00000 -0.00576 2.66307 R9 2.83729 -0.01875 -0.01271 0.00000 -0.01271 2.82458 R10 2.63196 0.00085 0.00226 0.00000 0.00225 2.63421 R11 2.05917 0.00003 0.00038 0.00000 0.00038 2.05955 R12 2.05441 0.00048 0.00051 0.00000 0.00051 2.05492 R13 2.08497 -0.00627 -0.01072 0.00000 -0.01072 2.07425 R14 2.11225 -0.00152 0.00512 0.00000 0.00512 2.11737 R15 2.11436 -0.00351 0.00044 0.00000 0.00044 2.11480 R16 2.69464 -0.00496 -0.00018 0.00000 -0.00018 2.69445 R17 2.09977 -0.00045 -0.01051 0.00000 -0.01051 2.08926 R18 3.02949 0.01754 -0.03572 0.00000 -0.03572 2.99377 R19 2.75202 0.00042 0.01450 0.00000 0.01450 2.76652 A1 2.09266 0.00113 -0.00268 0.00000 -0.00266 2.09001 A2 2.09501 -0.00036 0.00321 0.00000 0.00320 2.09821 A3 2.09551 -0.00076 -0.00053 0.00000 -0.00054 2.09497 A4 2.11201 -0.00696 -0.00115 0.00000 -0.00110 2.11091 A5 2.08400 0.00398 0.00426 0.00000 0.00429 2.08829 A6 2.08712 0.00302 -0.00320 0.00000 -0.00317 2.08395 A7 2.07829 0.00231 0.00372 0.00000 0.00369 2.08198 A8 2.03653 0.03258 0.00885 0.00000 0.00888 2.04540 A9 2.16824 -0.03475 -0.01249 0.00000 -0.01246 2.15578 A10 2.08175 0.01464 0.00355 0.00000 0.00368 2.08542 A11 2.19135 -0.05917 -0.01563 0.00000 -0.01542 2.17593 A12 2.00995 0.04454 0.01002 0.00000 0.01026 2.02021 A13 2.11274 -0.01064 -0.00220 0.00000 -0.00222 2.11052 A14 2.08864 0.00508 -0.00238 0.00000 -0.00231 2.08633 A15 2.08168 0.00563 0.00458 0.00000 0.00465 2.08633 A16 2.08881 -0.00058 -0.00196 0.00000 -0.00196 2.08685 A17 2.09810 0.00004 -0.00119 0.00000 -0.00116 2.09693 A18 2.09625 0.00054 0.00310 0.00000 0.00313 2.09938 A19 1.92497 0.01471 0.02570 0.00000 0.02563 1.95060 A20 1.92469 -0.00340 -0.03458 0.00000 -0.03466 1.89003 A21 1.83533 -0.00054 -0.00591 0.00000 -0.00607 1.82926 A22 1.91482 0.00958 0.03956 0.00000 0.03965 1.95447 A23 2.00620 -0.06546 0.00681 0.00000 0.00675 2.01295 A24 1.97226 0.02061 0.00334 0.00000 0.00346 1.97573 A25 1.86718 0.03487 -0.04884 0.00000 -0.04885 1.81834 A26 1.91259 -0.00387 -0.00071 0.00000 -0.00025 1.91233 A27 1.78399 0.00581 -0.00816 0.00000 -0.00812 1.77586 A28 2.22673 -0.03998 0.03268 0.00000 0.03268 2.25941 A29 2.06524 -0.00811 -0.00351 0.00000 -0.00351 2.06173 D1 -0.00081 -0.00152 0.00558 0.00000 0.00558 0.00477 D2 -3.13142 -0.00615 -0.01397 0.00000 -0.01392 3.13785 D3 3.13696 0.00166 0.00988 0.00000 0.00988 -3.13635 D4 0.00636 -0.00297 -0.00967 0.00000 -0.00962 -0.00326 D5 0.00967 0.00298 0.00766 0.00000 0.00768 0.01735 D6 -3.12430 0.00154 -0.00633 0.00000 -0.00629 -3.13059 D7 -3.12810 -0.00020 0.00336 0.00000 0.00338 -3.12472 D8 0.02112 -0.00164 -0.01063 0.00000 -0.01059 0.01053 D9 -0.01139 -0.00415 -0.02144 0.00000 -0.02142 -0.03281 D10 -3.13685 -0.01306 -0.03196 0.00000 -0.03187 3.11447 D11 3.11919 0.00049 -0.00194 0.00000 -0.00193 3.11726 D12 -0.00627 -0.00841 -0.01247 0.00000 -0.01237 -0.01864 D13 0.01459 0.00836 0.02371 0.00000 0.02371 0.03830 D14 -3.10830 0.00707 0.06873 0.00000 0.06889 -3.03940 D15 3.13875 0.01868 0.03506 0.00000 0.03507 -3.10937 D16 0.01586 0.01739 0.08008 0.00000 0.08026 0.09612 D17 1.18987 0.01732 0.02563 0.00000 0.02570 1.21556 D18 -0.82961 0.01132 0.03902 0.00000 0.03896 -0.79066 D19 -1.93467 0.00748 0.01453 0.00000 0.01459 -1.92008 D20 2.32903 0.00148 0.02792 0.00000 0.02786 2.35689 D21 -0.00595 -0.00694 -0.01063 0.00000 -0.01069 -0.01664 D22 3.11819 -0.00223 0.00998 0.00000 0.00992 3.12811 D23 3.11883 -0.00685 -0.05245 0.00000 -0.05222 3.06662 D24 -0.04022 -0.00213 -0.03183 0.00000 -0.03160 -0.07182 D25 -2.26083 0.02143 0.02659 0.00000 0.02643 -2.23440 D26 -0.15622 0.02878 -0.00278 0.00000 -0.00280 -0.15902 D27 1.88245 0.00504 -0.00617 0.00000 -0.00610 1.87634 D28 0.89879 0.02042 0.07023 0.00000 0.07015 0.96894 D29 3.00340 0.02776 0.04087 0.00000 0.04092 3.04432 D30 -1.24112 0.00403 0.03747 0.00000 0.03762 -1.20350 D31 -0.00630 0.00122 -0.00524 0.00000 -0.00519 -0.01149 D32 3.12768 0.00266 0.00878 0.00000 0.00878 3.13646 D33 -3.13051 -0.00347 -0.02584 0.00000 -0.02573 3.12694 D34 0.00347 -0.00203 -0.01183 0.00000 -0.01176 -0.00829 D35 -0.34455 0.02102 0.03642 0.00000 0.03640 -0.30815 D36 1.78602 0.01644 0.05498 0.00000 0.05518 1.84120 D37 -2.48776 0.02801 0.03420 0.00000 0.03402 -2.45374 D38 -1.22126 0.00838 -0.13260 0.00000 -0.13260 -1.35386 Item Value Threshold Converged? Maximum Force 0.065464 0.000450 NO RMS Force 0.016536 0.000300 NO Maximum Displacement 0.410093 0.001800 NO RMS Displacement 0.075948 0.001200 NO Predicted change in Energy=-2.315020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018704 -0.027179 0.041204 2 6 0 0.030065 0.008853 1.433161 3 6 0 1.243202 0.100223 2.146339 4 6 0 2.449825 0.115178 1.443029 5 6 0 2.431944 0.085758 0.034216 6 6 0 1.228146 0.022092 -0.665748 7 1 0 0.823731 -0.784121 4.054372 8 1 0 -0.924761 -0.092886 -0.497364 9 1 0 -0.911018 -0.025999 1.980884 10 6 0 1.156656 0.168236 3.621934 11 6 0 3.803462 0.082683 2.076073 12 1 0 3.372588 0.110172 -0.515693 13 1 0 1.226252 0.004701 -1.753024 14 1 0 4.460243 0.908503 1.703173 15 8 0 3.818030 0.237655 3.493395 16 16 0 2.693801 0.802825 4.455937 17 8 0 2.509259 2.253504 4.524596 18 1 0 4.319965 -0.886714 1.950270 19 1 0 0.354723 0.902049 3.893700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392469 0.000000 3 C 2.438692 1.410203 0.000000 4 C 2.809933 2.422114 1.396713 0.000000 5 C 2.415891 2.780645 2.423713 1.409234 0.000000 6 C 1.401770 2.416814 2.813213 2.438874 1.393963 7 H 4.162516 2.851221 2.144436 3.205001 4.416412 8 H 1.088348 2.156147 3.424402 3.898237 3.403228 9 H 2.150986 1.089428 2.164248 3.406535 3.870065 10 C 3.762279 2.466848 1.479694 2.534310 3.808528 11 C 4.298506 3.828487 2.561284 1.494702 2.459726 12 H 3.402578 3.870498 3.408929 2.165204 1.089865 13 H 2.162971 3.403330 3.900570 3.424046 2.157427 14 H 4.833726 4.528658 3.346500 2.176883 2.752512 15 O 5.140295 4.318054 2.909155 2.467992 3.729642 16 S 5.228280 4.106465 2.816403 3.099999 4.487134 17 O 5.612947 4.554320 3.449003 3.751269 4.986844 18 H 4.783741 4.412786 3.237122 2.181400 2.860347 19 H 3.977197 2.637699 2.117921 3.318795 4.458340 6 7 8 9 10 6 C 0.000000 7 H 4.805525 0.000000 8 H 2.162541 4.924768 0.000000 9 H 3.403381 2.807749 2.479189 0.000000 10 C 4.290768 1.097646 4.622673 2.646894 0.000000 11 C 3.762114 3.680192 5.386047 4.716693 3.066364 12 H 2.151489 5.308665 4.302183 4.959911 4.694005 13 H 1.087417 5.874531 2.492601 4.302434 5.377896 14 H 4.104139 4.649443 5.902831 5.459016 3.891442 15 O 4.904328 3.213183 6.207212 4.972031 2.665380 16 S 5.384175 2.485319 6.199313 4.450567 1.860397 17 O 5.793110 3.505607 6.520592 4.833725 2.644366 18 H 4.150761 4.081841 5.841937 5.301410 3.730134 19 H 4.725014 1.757542 4.680643 2.474316 1.120462 11 12 13 14 15 11 C 0.000000 12 H 2.627481 0.000000 13 H 4.616284 2.479692 0.000000 14 H 1.119104 2.596861 4.818802 0.000000 15 O 1.425844 4.035772 5.856321 2.016771 0.000000 16 S 2.722813 5.065335 6.429767 3.272490 1.584234 17 O 3.518905 5.544702 6.790562 3.684534 2.615321 18 H 1.105591 2.823522 4.907145 1.817563 1.974178 19 H 3.983583 5.401604 5.783623 4.653358 3.549107 16 17 18 19 16 S 0.000000 17 O 1.463980 0.000000 18 H 3.431810 4.445985 0.000000 19 H 2.407746 2.620398 4.764424 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 -2.967436 -0.923967 0.111026 2 6 0 -1.715885 -1.455225 -0.189563 3 6 0 -0.575385 -0.628869 -0.260762 4 6 0 -0.715103 0.746924 -0.064596 5 6 0 -1.982836 1.278024 0.246410 6 6 0 -3.101818 0.452198 0.341400 7 1 0 0.763273 -1.657252 -1.583271 8 1 0 -3.838938 -1.573406 0.167716 9 1 0 -1.612670 -2.525490 -0.364865 10 6 0 0.718365 -1.285527 -0.551462 11 6 0 0.383425 1.746044 -0.235271 12 1 0 -2.090438 2.349832 0.412106 13 1 0 -4.074292 0.872431 0.586700 14 1 0 0.493726 2.404847 0.662618 15 8 0 1.684664 1.195381 -0.426521 16 16 0 2.214099 -0.266261 -0.121402 17 8 0 2.516273 -0.614858 1.267989 18 1 0 0.267789 2.370140 -1.140514 19 1 0 0.798507 -2.202716 0.087112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1685291 0.7151983 0.5903897 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 341.5065450610 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001142 0.003321 0.003119 Ang= -0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000796 -0.005348 -0.005235 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.709156276974E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000653820 -0.000054448 0.001095157 2 6 -0.002118782 0.001410218 -0.002942161 3 6 -0.001117856 -0.002311946 0.000859905 4 6 0.003214431 -0.004805758 -0.007046772 5 6 -0.002188633 0.000501059 -0.002227463 6 6 0.001783850 -0.000010932 0.001576010 7 1 0.004752317 -0.002253699 0.001912110 8 1 -0.000191139 0.000013529 -0.000088454 9 1 -0.000031752 0.000065804 -0.000260091 10 6 -0.001177798 0.013847215 0.005514436 11 6 0.003904600 0.010573633 0.001148440 12 1 -0.000135378 0.000062502 -0.000191670 13 1 0.000044847 0.000018358 -0.000246758 14 1 -0.002233052 -0.002756936 -0.001301042 15 8 0.019332034 -0.010326875 -0.008119640 16 16 -0.025774458 0.005308799 0.016842427 17 8 0.000531371 -0.004039193 -0.004485397 18 1 -0.000285547 -0.002769728 -0.003195099 19 1 0.001037125 -0.002471601 0.001156061 ------------------------------------------------------------------- Cartesian Forces: Max 0.025774458 RMS 0.006078827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025874167 RMS 0.006818157 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 7 9 8 10 ITU= 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.01729 0.01813 0.01823 0.01994 Eigenvalues --- 0.02018 0.02123 0.02153 0.02193 0.02264 Eigenvalues --- 0.02336 0.05231 0.06334 0.07160 0.08932 Eigenvalues --- 0.11039 0.11581 0.13130 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16323 0.18885 0.21997 Eigenvalues --- 0.22108 0.22579 0.24415 0.24538 0.25755 Eigenvalues --- 0.33580 0.33652 0.33668 0.33685 0.35013 Eigenvalues --- 0.36218 0.36951 0.37269 0.37632 0.39742 Eigenvalues --- 0.40185 0.41391 0.42095 0.42589 0.47591 Eigenvalues --- 0.48428 0.49715 0.69317 0.72293 0.96861 Eigenvalues --- 11.53619 RFO step: Lambda=-5.66038412D-03 EMin= 4.56387702D-03 Quartic linear search produced a step of 0.00235. Iteration 1 RMS(Cart)= 0.05797937 RMS(Int)= 0.00279925 Iteration 2 RMS(Cart)= 0.00272367 RMS(Int)= 0.00023283 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00023278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63138 0.00066 0.00000 -0.00140 -0.00140 2.62999 R2 2.64896 0.00251 0.00000 0.00014 0.00014 2.64910 R3 2.05668 0.00021 0.00000 0.00002 0.00002 2.05670 R4 2.66490 0.00166 0.00001 0.01130 0.01131 2.67621 R5 2.05872 -0.00011 0.00000 -0.00084 -0.00084 2.05788 R6 2.63940 -0.00047 0.00003 0.02696 0.02699 2.66640 R7 2.79622 0.00871 0.00001 0.01854 0.01856 2.81477 R8 2.66307 -0.00059 0.00001 0.00660 0.00661 2.66968 R9 2.82458 -0.00363 0.00002 0.01645 0.01647 2.84105 R10 2.63421 -0.00146 0.00000 -0.00652 -0.00653 2.62768 R11 2.05955 -0.00002 0.00000 -0.00044 -0.00044 2.05911 R12 2.05492 0.00025 0.00000 0.00024 0.00024 2.05516 R13 2.07425 0.00127 0.00002 0.01614 0.01616 2.09041 R14 2.11737 -0.00208 -0.00001 -0.00499 -0.00500 2.11237 R15 2.11480 -0.00291 0.00000 -0.00815 -0.00815 2.10664 R16 2.69445 0.00317 0.00000 0.07468 0.07468 2.76913 R17 2.08926 0.00266 0.00002 0.01601 0.01603 2.10529 R18 2.99377 0.02587 0.00006 0.05065 0.05071 3.04448 R19 2.76652 -0.00428 -0.00002 -0.01379 -0.01381 2.75271 A1 2.09001 0.00181 0.00000 0.00579 0.00579 2.09580 A2 2.09821 -0.00092 -0.00001 -0.00460 -0.00461 2.09360 A3 2.09497 -0.00088 0.00000 -0.00118 -0.00118 2.09379 A4 2.11091 -0.00255 0.00000 -0.00153 -0.00153 2.10938 A5 2.08829 0.00102 -0.00001 -0.00391 -0.00393 2.08436 A6 2.08395 0.00153 0.00001 0.00550 0.00550 2.08945 A7 2.08198 -0.00136 -0.00001 -0.00688 -0.00689 2.07509 A8 2.04540 0.01174 -0.00001 0.00773 0.00771 2.05311 A9 2.15578 -0.01036 0.00002 -0.00088 -0.00087 2.15491 A10 2.08542 0.00493 -0.00001 -0.00025 -0.00028 2.08515 A11 2.17593 -0.02103 0.00003 -0.00395 -0.00394 2.17199 A12 2.02021 0.01615 -0.00002 0.00356 0.00352 2.02373 A13 2.11052 -0.00383 0.00000 -0.00079 -0.00081 2.10971 A14 2.08633 0.00215 0.00000 0.00480 0.00480 2.09112 A15 2.08633 0.00167 -0.00001 -0.00398 -0.00400 2.08233 A16 2.08685 0.00095 0.00000 0.00405 0.00405 2.09090 A17 2.09693 -0.00043 0.00000 0.00005 0.00005 2.09699 A18 2.09938 -0.00052 0.00000 -0.00407 -0.00408 2.09530 A19 1.95060 0.00246 -0.00004 -0.01437 -0.01454 1.93606 A20 1.89003 0.00374 0.00006 0.05205 0.05198 1.94201 A21 1.82926 0.00022 0.00001 0.01658 0.01634 1.84560 A22 1.95447 0.00138 -0.00006 -0.01852 -0.01900 1.93546 A23 2.01295 -0.02538 -0.00001 -0.01255 -0.01264 2.00030 A24 1.97573 0.00534 -0.00001 -0.04569 -0.04623 1.92950 A25 1.81834 0.01563 0.00008 0.06300 0.06299 1.88133 A26 1.91233 -0.00112 0.00000 0.00557 0.00406 1.91639 A27 1.77586 0.00537 0.00001 0.01978 0.01916 1.79503 A28 2.25941 -0.02236 -0.00005 -0.02818 -0.02824 2.23117 A29 2.06173 -0.00792 0.00001 -0.05879 -0.05879 2.00295 D1 0.00477 -0.00058 -0.00001 -0.00130 -0.00133 0.00343 D2 3.13785 -0.00176 0.00002 0.00740 0.00738 -3.13795 D3 -3.13635 0.00038 -0.00002 -0.00391 -0.00394 -3.14029 D4 -0.00326 -0.00080 0.00002 0.00479 0.00478 0.00152 D5 0.01735 0.00086 -0.00001 -0.00286 -0.00290 0.01445 D6 -3.13059 0.00060 0.00001 0.00276 0.00276 -3.12783 D7 -3.12472 -0.00010 -0.00001 -0.00026 -0.00030 -3.12502 D8 0.01053 -0.00036 0.00002 0.00536 0.00536 0.01589 D9 -0.03281 -0.00091 0.00003 0.00942 0.00945 -0.02336 D10 3.11447 -0.00388 0.00005 0.01625 0.01631 3.13078 D11 3.11726 0.00027 0.00000 0.00079 0.00075 3.11802 D12 -0.01864 -0.00270 0.00002 0.00762 0.00761 -0.01103 D13 0.03830 0.00230 -0.00004 -0.01285 -0.01289 0.02540 D14 -3.03940 0.00057 -0.00011 -0.00045 -0.00059 -3.03999 D15 -3.10937 0.00555 -0.00006 -0.02011 -0.02015 -3.12951 D16 0.09612 0.00383 -0.00013 -0.00771 -0.00784 0.08828 D17 1.21556 0.00662 -0.00004 0.13520 0.13524 1.35080 D18 -0.79066 0.00278 -0.00006 0.09215 0.09197 -0.69869 D19 -1.92008 0.00347 -0.00002 0.14236 0.14246 -1.77762 D20 2.35689 -0.00037 -0.00005 0.09931 0.09918 2.45607 D21 -0.01664 -0.00205 0.00002 0.00858 0.00863 -0.00801 D22 3.12811 -0.00083 -0.00002 -0.00084 -0.00086 3.12725 D23 3.06662 -0.00178 0.00009 -0.00300 -0.00291 3.06371 D24 -0.07182 -0.00056 0.00005 -0.01241 -0.01240 -0.08421 D25 -2.23440 0.00642 -0.00004 -0.07306 -0.07270 -2.30710 D26 -0.15902 0.00978 0.00000 -0.01302 -0.01326 -0.17228 D27 1.87634 0.00264 0.00001 -0.02995 -0.03009 1.84625 D28 0.96894 0.00506 -0.00011 -0.06096 -0.06067 0.90827 D29 3.04432 0.00842 -0.00007 -0.00092 -0.00123 3.04309 D30 -1.20350 0.00129 -0.00006 -0.01785 -0.01807 -1.22157 D31 -0.01149 0.00044 0.00001 -0.00066 -0.00065 -0.01214 D32 3.13646 0.00070 -0.00001 -0.00630 -0.00632 3.13014 D33 3.12694 -0.00077 0.00004 0.00878 0.00880 3.13574 D34 -0.00829 -0.00051 0.00002 0.00313 0.00313 -0.00516 D35 -0.30815 0.00680 -0.00006 -0.00581 -0.00606 -0.31421 D36 1.84120 0.00445 -0.00009 0.00913 0.00851 1.84971 D37 -2.45374 0.01052 -0.00006 0.04387 0.04455 -2.40919 D38 -1.35386 0.00779 0.00022 0.05250 0.05272 -1.30114 Item Value Threshold Converged? Maximum Force 0.025874 0.000450 NO RMS Force 0.006818 0.000300 NO Maximum Displacement 0.252702 0.001800 NO RMS Displacement 0.058101 0.001200 NO Predicted change in Energy=-3.112136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024333 -0.004499 0.040367 2 6 0 0.023824 0.032263 1.431611 3 6 0 1.237788 0.111366 2.156612 4 6 0 2.456715 0.123849 1.445999 5 6 0 2.438338 0.088744 0.033822 6 6 0 1.236362 0.032568 -0.663038 7 1 0 0.949615 -0.843136 4.060635 8 1 0 -0.917361 -0.064099 -0.502024 9 1 0 -0.923713 -0.000551 1.967314 10 6 0 1.152912 0.160772 3.642885 11 6 0 3.815598 0.078514 2.087601 12 1 0 3.375925 0.111709 -0.520889 13 1 0 1.237501 0.016826 -1.750466 14 1 0 4.484701 0.859455 1.657268 15 8 0 3.809059 0.247055 3.543223 16 16 0 2.633364 0.853776 4.462557 17 8 0 2.488364 2.301439 4.390871 18 1 0 4.276535 -0.927256 1.956745 19 1 0 0.304959 0.806740 3.979360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391730 0.000000 3 C 2.442210 1.416189 0.000000 4 C 2.812252 2.434657 1.410996 0.000000 5 C 2.415814 2.790498 2.438866 1.412732 0.000000 6 C 1.401844 2.420290 2.820751 2.438367 1.390510 7 H 4.209752 2.921503 2.149283 3.169027 4.393166 8 H 1.088360 2.152686 3.426923 3.900578 3.401647 9 H 2.147541 1.088982 2.172659 3.422651 3.879400 10 C 3.778775 2.486179 1.489514 2.554912 3.831819 11 C 4.309496 3.848378 2.578943 1.503420 2.472844 12 H 3.400247 3.880096 3.426461 2.171115 1.089633 13 H 2.163172 3.405711 3.908222 3.422766 2.151945 14 H 4.822413 4.542531 3.369187 2.167597 2.723449 15 O 5.163084 4.339706 2.924472 2.498472 3.770919 16 S 5.205713 4.083040 2.795745 3.108637 4.498556 17 O 5.505969 4.469937 3.369314 3.662673 4.886962 18 H 4.754493 4.391126 3.217555 2.162736 2.847605 19 H 4.031443 2.677663 2.162436 3.393275 4.542477 6 7 8 9 10 6 C 0.000000 7 H 4.812709 0.000000 8 H 2.161895 4.991027 0.000000 9 H 3.403788 2.932797 2.470164 0.000000 10 C 4.308639 1.106198 4.638627 2.673188 0.000000 11 C 3.771020 3.599467 5.396981 4.741497 3.084732 12 H 2.145740 5.271533 4.296925 4.968968 4.720297 13 H 1.087542 5.881437 2.491704 4.300353 5.395934 14 H 4.076674 4.601284 5.890481 5.485132 3.941021 15 O 4.935323 3.103652 6.228955 4.994390 2.659417 16 S 5.375661 2.424059 6.172294 4.428195 1.828622 17 O 5.679550 3.516412 6.413670 4.776511 2.631610 18 H 4.126400 3.937235 5.810950 5.282184 3.712666 19 H 4.797783 1.773211 4.726016 2.491924 1.117817 11 12 13 14 15 11 C 0.000000 12 H 2.645493 0.000000 13 H 4.623976 2.468546 0.000000 14 H 1.114788 2.555949 4.781943 0.000000 15 O 1.465361 4.089367 5.889742 2.094839 0.000000 16 S 2.763897 5.092818 6.422661 3.361120 1.611070 17 O 3.465256 5.450510 6.670843 3.679302 2.585195 18 H 1.114073 2.833587 4.885738 1.823556 2.028411 19 H 4.053845 5.492371 5.858712 4.781750 3.575218 16 17 18 19 16 S 0.000000 17 O 1.456671 0.000000 18 H 3.485854 4.421198 0.000000 19 H 2.378479 2.677821 4.782377 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 -2.951564 -0.929167 0.115494 2 6 0 -1.702128 -1.461920 -0.187814 3 6 0 -0.558807 -0.630424 -0.271620 4 6 0 -0.709295 0.757991 -0.070204 5 6 0 -1.984502 1.281161 0.239560 6 6 0 -3.092963 0.447517 0.338903 7 1 0 0.817856 -1.515162 -1.664980 8 1 0 -3.820220 -1.581961 0.177338 9 1 0 -1.605101 -2.532374 -0.362730 10 6 0 0.744913 -1.278142 -0.586938 11 6 0 0.389552 1.767741 -0.252444 12 1 0 -2.104573 2.350755 0.409424 13 1 0 -4.066415 0.863208 0.588585 14 1 0 0.440388 2.461583 0.618620 15 8 0 1.722895 1.190772 -0.443720 16 16 0 2.212193 -0.304043 -0.094924 17 8 0 2.407755 -0.566359 1.324525 18 1 0 0.234582 2.349528 -1.189817 19 1 0 0.851954 -2.254740 -0.053726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298205 0.7208515 0.5959205 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 341.2474916415 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002549 0.003890 0.000052 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728151351679E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 0.000491394 -0.000229234 0.000542958 2 6 0.004776252 0.001332782 0.001796324 3 6 0.001863587 0.000039634 -0.003553817 4 6 -0.004900245 -0.004689869 0.001384256 5 6 -0.000127268 0.001764569 0.004641686 6 6 -0.001006426 0.000212110 0.000323594 7 1 0.001462682 0.000028623 -0.000787426 8 1 -0.000265846 0.000114524 -0.000388406 9 1 0.000575698 0.000422890 0.000529892 10 6 -0.003006045 0.003243485 -0.000986012 11 6 -0.006971156 0.004621624 0.014621915 12 1 0.000357987 -0.000155984 0.000537268 13 1 -0.000351267 -0.000217260 -0.000504264 14 1 -0.001623449 -0.001624965 0.006863371 15 8 0.017951898 -0.010981786 -0.030640505 16 16 -0.008138254 0.002285090 0.008680682 17 8 -0.000843682 0.004248800 -0.002113606 18 1 -0.000167366 0.002810797 0.002447506 19 1 -0.000078494 -0.003225826 -0.003395416 ------------------------------------------------------------------- Cartesian Forces: Max 0.030640505 RMS 0.006022179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024465035 RMS 0.004221392 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 9 8 10 11 DE= -1.90D-03 DEPred=-3.11D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 6.0000D-01 9.4366D-01 Trust test= 6.10D-01 RLast= 3.15D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01349 0.01813 0.01823 0.01984 Eigenvalues --- 0.02020 0.02121 0.02152 0.02171 0.02222 Eigenvalues --- 0.02307 0.05350 0.06380 0.07263 0.09335 Eigenvalues --- 0.11014 0.12194 0.15885 0.15999 0.16000 Eigenvalues --- 0.16000 0.16159 0.17636 0.20338 0.21991 Eigenvalues --- 0.22329 0.22789 0.24303 0.24655 0.25639 Eigenvalues --- 0.33575 0.33651 0.33667 0.33685 0.35347 Eigenvalues --- 0.36418 0.37136 0.37449 0.39313 0.39751 Eigenvalues --- 0.40733 0.41294 0.42154 0.43276 0.48438 Eigenvalues --- 0.49684 0.52493 0.64361 0.69405 0.96139 Eigenvalues --- 11.51636 RFO step: Lambda=-4.20925290D-03 EMin= 4.62583115D-03 Quartic linear search produced a step of -0.24331. Iteration 1 RMS(Cart)= 0.06701454 RMS(Int)= 0.00255129 Iteration 2 RMS(Cart)= 0.00251886 RMS(Int)= 0.00005330 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00005326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62999 -0.00153 0.00034 -0.00185 -0.00152 2.62847 R2 2.64910 -0.00234 -0.00003 -0.00168 -0.00172 2.64738 R3 2.05670 0.00042 -0.00001 0.00078 0.00078 2.05748 R4 2.67621 -0.00522 -0.00275 -0.00103 -0.00379 2.67242 R5 2.05788 -0.00025 0.00021 -0.00133 -0.00113 2.05675 R6 2.66640 -0.00584 -0.00657 0.00332 -0.00325 2.66315 R7 2.81477 -0.00506 -0.00451 0.00598 0.00147 2.81624 R8 2.66968 -0.00367 -0.00161 -0.00233 -0.00394 2.66574 R9 2.84105 0.00009 -0.00401 0.01048 0.00647 2.84752 R10 2.62768 0.00031 0.00159 -0.00358 -0.00199 2.62569 R11 2.05911 0.00003 0.00011 -0.00035 -0.00025 2.05886 R12 2.05516 0.00051 -0.00006 0.00116 0.00110 2.05626 R13 2.09041 -0.00059 -0.00393 0.01137 0.00744 2.09785 R14 2.11237 -0.00283 0.00122 -0.01002 -0.00881 2.10356 R15 2.10664 -0.00476 0.00198 -0.01529 -0.01330 2.09334 R16 2.76913 -0.02447 -0.01817 -0.08368 -0.10185 2.66728 R17 2.10529 -0.00289 -0.00390 0.00858 0.00468 2.10997 R18 3.04448 0.01276 -0.01234 0.05866 0.04632 3.09080 R19 2.75271 0.00441 0.00336 -0.00282 0.00054 2.75325 A1 2.09580 -0.00175 -0.00141 0.00122 -0.00020 2.09560 A2 2.09360 0.00108 0.00112 -0.00139 -0.00026 2.09334 A3 2.09379 0.00067 0.00029 0.00017 0.00046 2.09425 A4 2.10938 0.00158 0.00037 -0.00069 -0.00032 2.10906 A5 2.08436 -0.00001 0.00096 -0.00029 0.00067 2.08503 A6 2.08945 -0.00158 -0.00134 0.00097 -0.00036 2.08909 A7 2.07509 0.00127 0.00168 -0.00114 0.00055 2.07564 A8 2.05311 -0.00575 -0.00188 0.00575 0.00388 2.05699 A9 2.15491 0.00448 0.00021 -0.00462 -0.00441 2.15051 A10 2.08515 -0.00129 0.00007 0.00043 0.00048 2.08562 A11 2.17199 0.00763 0.00096 -0.00270 -0.00179 2.17020 A12 2.02373 -0.00631 -0.00086 0.00317 0.00227 2.02599 A13 2.10971 0.00161 0.00020 -0.00024 -0.00002 2.10969 A14 2.09112 -0.00146 -0.00117 0.00117 0.00001 2.09113 A15 2.08233 -0.00015 0.00097 -0.00096 0.00001 2.08235 A16 2.09090 -0.00143 -0.00098 0.00064 -0.00035 2.09056 A17 2.09699 0.00034 -0.00001 0.00002 0.00000 2.09699 A18 2.09530 0.00108 0.00099 -0.00065 0.00034 2.09564 A19 1.93606 -0.00086 0.00354 -0.01718 -0.01359 1.92246 A20 1.94201 -0.00498 -0.01265 0.02026 0.00766 1.94968 A21 1.84560 0.00120 -0.00398 0.01248 0.00860 1.85420 A22 1.93546 0.00055 0.00462 -0.00895 -0.00430 1.93117 A23 2.00030 0.01385 0.00308 0.00825 0.01136 2.01167 A24 1.92950 -0.00129 0.01125 -0.02978 -0.01844 1.91106 A25 1.88133 -0.00968 -0.01533 0.01778 0.00247 1.88380 A26 1.91639 0.00087 -0.00099 0.00370 0.00299 1.91938 A27 1.79503 -0.00502 -0.00466 0.01130 0.00685 1.80188 A28 2.23117 -0.00456 0.00687 -0.03898 -0.03211 2.19906 A29 2.00295 -0.00254 0.01430 -0.06110 -0.04679 1.95615 D1 0.00343 -0.00016 0.00032 -0.00454 -0.00421 -0.00078 D2 -3.13795 -0.00041 -0.00180 -0.00210 -0.00389 3.14135 D3 -3.14029 0.00007 0.00096 -0.00200 -0.00104 -3.14133 D4 0.00152 -0.00018 -0.00116 0.00044 -0.00071 0.00080 D5 0.01445 0.00006 0.00071 -0.00309 -0.00238 0.01207 D6 -3.12783 0.00005 -0.00067 0.00217 0.00150 -3.12633 D7 -3.12502 -0.00018 0.00007 -0.00564 -0.00556 -3.13058 D8 0.01589 -0.00018 -0.00130 -0.00038 -0.00168 0.01421 D9 -0.02336 -0.00009 -0.00230 0.00995 0.00766 -0.01571 D10 3.13078 -0.00032 -0.00397 0.01013 0.00616 3.13694 D11 3.11802 0.00016 -0.00018 0.00750 0.00733 3.12535 D12 -0.01103 -0.00007 -0.00185 0.00768 0.00584 -0.00519 D13 0.02540 0.00035 0.00314 -0.00770 -0.00456 0.02084 D14 -3.03999 0.00020 0.00014 -0.02255 -0.02238 -3.06238 D15 -3.12951 0.00051 0.00490 -0.00781 -0.00292 -3.13244 D16 0.08828 0.00036 0.00191 -0.02266 -0.02074 0.06754 D17 1.35080 0.00097 -0.03291 0.14040 0.10746 1.45826 D18 -0.69869 0.00318 -0.02238 0.12297 0.10063 -0.59806 D19 -1.77762 0.00077 -0.03466 0.14055 0.10585 -1.67177 D20 2.45607 0.00297 -0.02413 0.12313 0.09903 2.55510 D21 -0.00801 -0.00043 -0.00210 0.00021 -0.00190 -0.00991 D22 3.12725 -0.00020 0.00021 -0.00299 -0.00278 3.12447 D23 3.06371 0.00030 0.00071 0.01358 0.01431 3.07802 D24 -0.08421 0.00053 0.00302 0.01039 0.01343 -0.07078 D25 -2.30710 0.00082 0.01769 -0.03620 -0.01857 -2.32567 D26 -0.17228 -0.00132 0.00323 -0.01351 -0.01020 -0.18248 D27 1.84625 0.00023 0.00732 -0.01441 -0.00711 1.83914 D28 0.90827 0.00050 0.01476 -0.05048 -0.03577 0.87249 D29 3.04309 -0.00164 0.00030 -0.02779 -0.02740 3.01569 D30 -1.22157 -0.00009 0.00440 -0.02869 -0.02432 -1.24589 D31 -0.01214 0.00022 0.00016 0.00528 0.00544 -0.00670 D32 3.13014 0.00022 0.00154 0.00002 0.00156 3.13170 D33 3.13574 0.00000 -0.00214 0.00845 0.00632 -3.14112 D34 -0.00516 0.00000 -0.00076 0.00320 0.00244 -0.00272 D35 -0.31421 -0.00122 0.00147 -0.02691 -0.02539 -0.33960 D36 1.84971 0.00169 -0.00207 -0.01916 -0.02108 1.82863 D37 -2.40919 -0.00365 -0.01084 -0.00240 -0.01343 -2.42262 D38 -1.30114 0.00428 -0.01283 0.10491 0.09209 -1.20906 Item Value Threshold Converged? Maximum Force 0.024465 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.434859 0.001800 NO RMS Displacement 0.067133 0.001200 NO Predicted change in Energy=-2.598894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029021 0.025316 0.051958 2 6 0 0.022018 0.047968 1.442684 3 6 0 1.231875 0.100913 2.172999 4 6 0 2.452890 0.111251 1.469380 5 6 0 2.441895 0.094378 0.058874 6 6 0 1.244215 0.055910 -0.644450 7 1 0 1.040515 -0.902915 4.056836 8 1 0 -0.911179 -0.015246 -0.495583 9 1 0 -0.927730 0.024072 1.973709 10 6 0 1.146653 0.128646 3.660592 11 6 0 3.810425 0.067131 2.121863 12 1 0 3.382460 0.118443 -0.490466 13 1 0 1.250762 0.052593 -1.732550 14 1 0 4.480901 0.830584 1.680607 15 8 0 3.811738 0.244677 3.522115 16 16 0 2.610978 0.915468 4.407182 17 8 0 2.482324 2.345657 4.160754 18 1 0 4.253119 -0.949724 1.992605 19 1 0 0.251940 0.690413 4.011343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390928 0.000000 3 C 2.439547 1.414184 0.000000 4 C 2.809202 2.431842 1.409278 0.000000 5 C 2.413872 2.787990 2.435922 1.410650 0.000000 6 C 1.400934 2.418668 2.817836 2.435619 1.389455 7 H 4.233649 2.962315 2.143159 3.117413 4.352259 8 H 1.088771 2.152145 3.424544 3.897954 3.400374 9 H 2.146742 1.088384 2.170142 3.419143 3.876327 10 C 3.779156 2.488058 1.490290 2.551071 3.827688 11 C 4.311064 3.848855 2.579278 1.506845 2.475791 12 H 3.398301 3.877448 3.423356 2.169136 1.089503 13 H 2.162837 3.404694 3.905893 3.420659 2.151684 14 H 4.808346 4.533292 3.366161 2.162148 2.707316 15 O 5.138002 4.327206 2.914872 2.465358 3.727344 16 S 5.140705 4.030325 2.749000 3.049989 4.428381 17 O 5.318353 4.326706 3.248641 3.498132 4.679242 18 H 4.749718 4.381783 3.203794 2.154125 2.847805 19 H 4.021042 2.657745 2.165015 3.411918 4.557759 6 7 8 9 10 6 C 0.000000 7 H 4.802388 0.000000 8 H 2.161700 5.032055 0.000000 9 H 3.401928 3.012094 2.469660 0.000000 10 C 4.306762 1.110133 4.639953 2.675738 0.000000 11 C 3.773334 3.515325 5.399199 4.740666 3.076873 12 H 2.144695 5.215921 4.295723 4.965763 4.714893 13 H 1.088124 5.871472 2.491722 4.299185 5.394683 14 H 4.059822 4.526338 5.875862 5.476282 3.940846 15 O 4.897763 3.046731 6.206078 4.990870 2.671201 16 S 5.303383 2.428089 6.108103 4.386209 1.822288 17 O 5.464965 3.555676 6.226652 4.669196 2.636155 18 H 4.125393 3.818909 5.808123 5.271606 3.687166 19 H 4.802459 1.778374 4.707779 2.446954 1.113158 11 12 13 14 15 11 C 0.000000 12 H 2.647650 0.000000 13 H 4.626941 2.468045 0.000000 14 H 1.107748 2.535207 4.763267 0.000000 15 O 1.411464 4.037452 5.848675 2.045047 0.000000 16 S 2.716805 5.021692 6.347523 3.307269 1.635582 17 O 3.333558 5.234938 6.442509 3.527164 2.566967 18 H 1.116549 2.839836 4.888309 1.821737 1.990179 19 H 4.076939 5.513038 5.864875 4.830744 3.620800 16 17 18 19 16 S 0.000000 17 O 1.456956 0.000000 18 H 3.464932 4.323901 0.000000 19 H 2.402582 2.781505 4.772294 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 -2.927918 -0.895370 0.130431 2 6 0 -1.692828 -1.448811 -0.190406 3 6 0 -0.541380 -0.635620 -0.303562 4 6 0 -0.666028 0.753952 -0.104520 5 6 0 -1.924707 1.298053 0.226561 6 6 0 -3.044086 0.483800 0.347251 7 1 0 0.829979 -1.435927 -1.743013 8 1 0 -3.804869 -1.535210 0.214002 9 1 0 -1.613789 -2.521526 -0.356583 10 6 0 0.748877 -1.298996 -0.644347 11 6 0 0.455153 1.743337 -0.290669 12 1 0 -2.023683 2.369533 0.397296 13 1 0 -4.006812 0.916177 0.612247 14 1 0 0.504796 2.443268 0.566498 15 8 0 1.736158 1.176471 -0.463643 16 16 0 2.179798 -0.341679 -0.047070 17 8 0 2.223691 -0.522357 1.397973 18 1 0 0.296943 2.311801 -1.238561 19 1 0 0.819366 -2.316240 -0.197842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0973612 0.7440345 0.6165193 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 342.8104792941 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.005485 0.005384 0.006342 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753826780646E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-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 -0.000626258 -0.000116399 -0.000468238 2 6 0.003571710 0.000801758 0.002244612 3 6 -0.000215054 0.000080185 -0.004136935 4 6 -0.004464986 -0.003345994 -0.000107152 5 6 0.001006118 0.001370117 0.003731664 6 6 -0.001631497 0.000256868 -0.001184387 7 1 0.001039206 0.001937458 -0.000065800 8 1 -0.000099339 0.000080767 -0.000335557 9 1 0.000162583 0.000336296 0.000610180 10 6 0.000118299 -0.001383887 -0.003598358 11 6 -0.007759112 -0.002940939 -0.010292808 12 1 0.000542982 -0.000195112 0.000429725 13 1 -0.000353257 -0.000248927 -0.000296169 14 1 0.001539412 0.001271900 0.002274158 15 8 0.011404727 -0.006205875 0.004171497 16 16 -0.005095140 0.003971312 0.010101728 17 8 -0.001243176 0.004679366 -0.001325820 18 1 0.001250573 0.001689341 0.000171187 19 1 0.000852210 -0.002038233 -0.001923526 ------------------------------------------------------------------- Cartesian Forces: Max 0.011404727 RMS 0.003406411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015606552 RMS 0.003436452 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 9 10 11 12 DE= -2.57D-03 DEPred=-2.60D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 1.0091D+00 8.1792D-01 Trust test= 9.88D-01 RLast= 2.73D-01 DXMaxT set to 8.18D-01 ITU= 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01262 0.01817 0.01828 0.01983 Eigenvalues --- 0.02029 0.02121 0.02152 0.02181 0.02210 Eigenvalues --- 0.02312 0.05357 0.06483 0.07486 0.09958 Eigenvalues --- 0.11734 0.12248 0.15965 0.15998 0.16000 Eigenvalues --- 0.16002 0.16076 0.17552 0.18794 0.22000 Eigenvalues --- 0.22551 0.24023 0.24659 0.25636 0.29540 Eigenvalues --- 0.33583 0.33651 0.33671 0.33685 0.35463 Eigenvalues --- 0.36324 0.37130 0.38098 0.39089 0.39797 Eigenvalues --- 0.40589 0.41877 0.42110 0.43814 0.48435 Eigenvalues --- 0.49985 0.51470 0.59644 0.71704 1.06652 Eigenvalues --- 11.97519 RFO step: Lambda=-4.94541385D-03 EMin= 3.21647613D-03 Quartic linear search produced a step of 0.02826. Iteration 1 RMS(Cart)= 0.09247395 RMS(Int)= 0.01296286 Iteration 2 RMS(Cart)= 0.01503926 RMS(Int)= 0.00031144 Iteration 3 RMS(Cart)= 0.00047533 RMS(Int)= 0.00017148 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00017148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62847 0.00020 -0.00004 -0.00293 -0.00295 2.62552 R2 2.64738 -0.00051 -0.00005 0.00050 0.00042 2.64780 R3 2.05748 0.00025 0.00002 0.00284 0.00286 2.06034 R4 2.67242 -0.00378 -0.00011 -0.00913 -0.00919 2.66323 R5 2.05675 0.00015 -0.00003 -0.00026 -0.00029 2.05645 R6 2.66315 -0.00748 -0.00009 -0.01333 -0.01340 2.64975 R7 2.81624 -0.00572 0.00004 -0.00684 -0.00680 2.80944 R8 2.66574 -0.00209 -0.00011 -0.00738 -0.00751 2.65823 R9 2.84752 0.00222 0.00018 0.00708 0.00727 2.85479 R10 2.62569 0.00255 -0.00006 -0.00133 -0.00143 2.62426 R11 2.05886 0.00025 -0.00001 0.00121 0.00120 2.06006 R12 2.05626 0.00029 0.00003 0.00355 0.00358 2.05984 R13 2.09785 -0.00192 0.00021 0.00435 0.00456 2.10240 R14 2.10356 -0.00232 -0.00025 -0.02326 -0.02351 2.08005 R15 2.09334 0.00090 -0.00038 -0.02267 -0.02304 2.07030 R16 2.66728 0.01316 -0.00288 0.04387 0.04099 2.70827 R17 2.10997 -0.00106 0.00013 0.00514 0.00528 2.11525 R18 3.09080 0.01295 0.00131 0.07448 0.07579 3.16659 R19 2.75325 0.00493 0.00002 0.02005 0.02006 2.77331 A1 2.09560 -0.00175 -0.00001 -0.00123 -0.00129 2.09431 A2 2.09334 0.00112 -0.00001 0.00189 0.00183 2.09516 A3 2.09425 0.00063 0.00001 -0.00068 -0.00072 2.09353 A4 2.10906 0.00022 -0.00001 -0.00341 -0.00340 2.10566 A5 2.08503 0.00053 0.00002 0.00541 0.00531 2.09034 A6 2.08909 -0.00075 -0.00001 -0.00200 -0.00212 2.08698 A7 2.07564 0.00305 0.00002 0.00594 0.00576 2.08140 A8 2.05699 -0.00017 0.00011 0.02082 0.02060 2.07758 A9 2.15051 -0.00288 -0.00012 -0.02633 -0.02676 2.12375 A10 2.08562 -0.00106 0.00001 0.00095 0.00085 2.08647 A11 2.17020 0.00308 -0.00005 -0.01791 -0.01814 2.15206 A12 2.02599 -0.00201 0.00006 0.01852 0.01842 2.04441 A13 2.10969 0.00067 0.00000 -0.00254 -0.00267 2.10702 A14 2.09113 -0.00099 0.00000 -0.00196 -0.00200 2.08912 A15 2.08235 0.00032 0.00000 0.00464 0.00460 2.08695 A16 2.09056 -0.00112 -0.00001 -0.00015 -0.00022 2.09034 A17 2.09699 0.00019 0.00000 -0.00235 -0.00232 2.09467 A18 2.09564 0.00093 0.00001 0.00251 0.00255 2.09818 A19 1.92246 0.00136 -0.00038 -0.00989 -0.01028 1.91218 A20 1.94968 -0.00253 0.00022 -0.00485 -0.00464 1.94504 A21 1.85420 0.00015 0.00024 0.01217 0.01240 1.86661 A22 1.93117 -0.00085 -0.00012 -0.02681 -0.02717 1.90400 A23 2.01167 0.01561 0.00032 0.04264 0.04302 2.05469 A24 1.91106 -0.00297 -0.00052 -0.01620 -0.01705 1.89401 A25 1.88380 -0.00897 0.00007 0.00212 0.00239 1.88619 A26 1.91938 0.00011 0.00008 -0.00168 -0.00203 1.91735 A27 1.80188 -0.00342 0.00019 0.00112 0.00139 1.80327 A28 2.19906 0.00771 -0.00091 -0.07581 -0.07671 2.12234 A29 1.95615 0.00078 -0.00132 -0.05081 -0.05213 1.90403 D1 -0.00078 0.00001 -0.00012 -0.01238 -0.01267 -0.01345 D2 3.14135 -0.00003 -0.00011 -0.03472 -0.03506 3.10629 D3 -3.14133 -0.00002 -0.00003 0.00672 0.00665 -3.13468 D4 0.00080 -0.00006 -0.00002 -0.01562 -0.01575 -0.01494 D5 0.01207 -0.00013 -0.00007 0.00811 0.00801 0.02008 D6 -3.12633 -0.00016 0.00004 0.00617 0.00628 -3.12005 D7 -3.13058 -0.00011 -0.00016 -0.01101 -0.01128 3.14132 D8 0.01421 -0.00013 -0.00005 -0.01294 -0.01302 0.00119 D9 -0.01571 0.00010 0.00022 -0.00718 -0.00677 -0.02248 D10 3.13694 0.00031 0.00017 -0.04936 -0.04965 3.08729 D11 3.12535 0.00014 0.00021 0.01522 0.01558 3.14093 D12 -0.00519 0.00035 0.00016 -0.02697 -0.02730 -0.03249 D13 0.02084 -0.00018 -0.00013 0.03059 0.03050 0.05134 D14 -3.06238 -0.00024 -0.00063 -0.00348 -0.00369 -3.06607 D15 -3.13244 -0.00037 -0.00008 0.07550 0.07488 -3.05756 D16 0.06754 -0.00043 -0.00059 0.04144 0.04069 0.10822 D17 1.45826 0.00072 0.00304 0.23577 0.23870 1.69696 D18 -0.59806 0.00124 0.00284 0.23003 0.23276 -0.36530 D19 -1.67177 0.00089 0.00299 0.19140 0.19451 -1.47726 D20 2.55510 0.00141 0.00280 0.18565 0.18856 2.74366 D21 -0.00991 0.00011 -0.00005 -0.03525 -0.03540 -0.04532 D22 3.12447 0.00013 -0.00008 -0.01335 -0.01356 3.11091 D23 3.07802 0.00034 0.00040 -0.00508 -0.00446 3.07356 D24 -0.07078 0.00036 0.00038 0.01682 0.01739 -0.05340 D25 -2.32567 -0.00146 -0.00052 0.03690 0.03665 -2.28902 D26 -0.18248 -0.00239 -0.00029 0.05026 0.04987 -0.13261 D27 1.83914 0.00091 -0.00020 0.06692 0.06641 1.90555 D28 0.87249 -0.00154 -0.00101 0.00437 0.00372 0.87621 D29 3.01569 -0.00248 -0.00077 0.01773 0.01695 3.03263 D30 -1.24589 0.00082 -0.00069 0.03439 0.03349 -1.21240 D31 -0.00670 0.00005 0.00015 0.01579 0.01608 0.00938 D32 3.13170 0.00007 0.00004 0.01771 0.01781 -3.13368 D33 -3.14112 0.00004 0.00018 -0.00597 -0.00572 3.13635 D34 -0.00272 0.00006 0.00007 -0.00405 -0.00399 -0.00671 D35 -0.33960 -0.00287 -0.00072 -0.21820 -0.21893 -0.55854 D36 1.82863 0.00004 -0.00060 -0.22141 -0.22181 1.60682 D37 -2.42262 -0.00527 -0.00038 -0.22187 -0.22243 -2.64506 D38 -1.20906 0.00234 0.00260 0.22786 0.23046 -0.97860 Item Value Threshold Converged? Maximum Force 0.015607 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.442752 0.001800 NO RMS Displacement 0.102200 0.001200 NO Predicted change in Energy=-3.561736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021118 0.028395 0.039700 2 6 0 -0.000520 0.028738 1.428899 3 6 0 1.199895 0.071327 2.166038 4 6 0 2.423873 0.086100 1.482083 5 6 0 2.432324 0.121055 0.075867 6 6 0 1.243952 0.086974 -0.641832 7 1 0 1.255550 -0.879523 4.076090 8 1 0 -0.913689 0.001772 -0.520788 9 1 0 -0.953369 0.016469 1.954418 10 6 0 1.133580 0.140775 3.649626 11 6 0 3.763708 0.035796 2.178143 12 1 0 3.382105 0.161644 -0.457679 13 1 0 1.260434 0.107033 -1.731543 14 1 0 4.406712 0.826013 1.775226 15 8 0 3.776683 0.137773 3.607607 16 16 0 2.634126 1.043332 4.433715 17 8 0 2.654680 2.420298 3.926460 18 1 0 4.226377 -0.965330 1.986817 19 1 0 0.157280 0.516892 3.991608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389367 0.000000 3 C 2.431598 1.409320 0.000000 4 C 2.803040 2.425655 1.402189 0.000000 5 C 2.413256 2.785309 2.426967 1.406676 0.000000 6 C 1.401157 2.416615 2.808259 2.429656 1.388697 7 H 4.317474 3.067616 2.134364 3.004377 4.288093 8 H 1.090285 2.153111 3.419227 3.893318 3.400886 9 H 2.148467 1.088229 2.164333 3.410823 3.873346 10 C 3.779122 2.496069 1.486693 2.523111 3.802483 11 C 4.310449 3.838076 2.564087 1.510691 2.489863 12 H 3.400202 3.875434 3.413808 2.164853 1.090139 13 H 2.163190 3.403605 3.898214 3.417810 2.154124 14 H 4.783480 4.492136 3.317523 2.136599 2.698703 15 O 5.181331 4.361871 2.953366 2.520043 3.778991 16 S 5.212032 4.123067 2.853800 3.110086 4.458942 17 O 5.269131 4.359754 3.276149 3.387732 4.490326 18 H 4.739510 4.377911 3.204118 2.146924 2.837357 19 H 3.984312 2.613555 2.149018 3.408921 4.545936 6 7 8 9 10 6 C 0.000000 7 H 4.815915 0.000000 8 H 2.162713 5.158834 0.000000 9 H 3.402014 3.191178 2.475567 0.000000 10 C 4.293214 1.112544 4.647901 2.691568 0.000000 11 C 3.782069 3.275800 5.400318 4.722419 3.015602 12 H 2.147367 5.114814 4.299231 4.963428 4.682547 13 H 1.090021 5.890833 2.490746 4.300631 5.382770 14 H 4.048629 4.258245 5.853010 5.423831 3.833578 15 O 4.947225 2.758710 6.249939 5.012100 2.643439 16 S 5.348680 2.392852 6.182147 4.480121 1.918605 17 O 5.320135 3.587307 6.193589 4.762915 2.754380 18 H 4.112419 3.632938 5.800315 5.272073 3.681548 19 H 4.778540 1.778569 4.666266 2.373628 1.100716 11 12 13 14 15 11 C 0.000000 12 H 2.666273 0.000000 13 H 4.642963 2.475319 0.000000 14 H 1.095554 2.545009 4.765861 0.000000 15 O 1.433155 4.084459 5.902455 2.056266 0.000000 16 S 2.716375 5.026189 6.385460 3.202632 1.675688 17 O 3.157911 4.985111 6.269618 3.199870 2.563295 18 H 1.119340 2.821068 4.875755 1.812789 2.011472 19 H 4.065271 5.506527 5.842892 4.802663 3.659408 16 17 18 19 16 S 0.000000 17 O 1.467571 0.000000 18 H 3.543628 4.206534 0.000000 19 H 2.570479 3.140733 4.772181 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 -2.963167 -0.831011 0.147059 2 6 0 -1.756574 -1.427348 -0.197698 3 6 0 -0.587163 -0.653502 -0.338498 4 6 0 -0.657588 0.734609 -0.153229 5 6 0 -1.876822 1.322310 0.229934 6 6 0 -3.022148 0.550361 0.374157 7 1 0 0.895311 -1.294215 -1.733945 8 1 0 -3.860507 -1.439960 0.259677 9 1 0 -1.707986 -2.505012 -0.340949 10 6 0 0.698362 -1.336801 -0.639800 11 6 0 0.514843 1.661425 -0.373686 12 1 0 -1.927405 2.397497 0.402609 13 1 0 -3.964277 1.015512 0.664281 14 1 0 0.614980 2.324821 0.492408 15 8 0 1.794288 1.068739 -0.629965 16 16 0 2.230225 -0.403564 0.041015 17 8 0 2.103592 -0.322113 1.500843 18 1 0 0.321504 2.266229 -1.295508 19 1 0 0.663280 -2.401115 -0.361269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0921810 0.7300723 0.6201655 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 342.3904175372 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.023084 0.003542 0.009484 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722381644188E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 -0.001547406 0.000599252 -0.002838729 2 6 -0.000477231 0.001540683 0.002848395 3 6 0.001794054 0.006424692 0.004395714 4 6 0.001361850 -0.001245708 0.005301660 5 6 0.004200269 -0.001918610 0.001295132 6 6 -0.002631996 -0.000074139 -0.003077969 7 1 -0.003333164 0.000933682 -0.000774355 8 1 0.000590601 -0.000397013 0.000127936 9 1 -0.000297326 -0.000500525 0.000213620 10 6 0.019171538 -0.001480408 0.010348750 11 6 -0.006958401 -0.005411749 -0.003120905 12 1 0.000094472 0.000303305 0.000096618 13 1 -0.000113941 0.000065929 0.000742257 14 1 0.006313075 0.005455200 0.001498920 15 8 0.001388676 -0.003836611 -0.003961792 16 16 -0.023458511 -0.001195035 -0.024746268 17 8 -0.002218696 -0.006563991 0.005090031 18 1 0.000658660 0.003060831 0.003915488 19 1 0.005463477 0.004240217 0.002645497 ------------------------------------------------------------------- Cartesian Forces: Max 0.024746268 RMS 0.006151460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112923560 RMS 0.021640869 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 9 10 11 13 12 DE= 3.14D-03 DEPred=-3.56D-03 R=-8.83D-01 Trust test=-8.83D-01 RLast= 6.58D-01 DXMaxT set to 4.09D-01 ITU= -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65997. Iteration 1 RMS(Cart)= 0.06681058 RMS(Int)= 0.00455821 Iteration 2 RMS(Cart)= 0.00504561 RMS(Int)= 0.00004246 Iteration 3 RMS(Cart)= 0.00002302 RMS(Int)= 0.00003833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62552 0.00877 0.00195 0.00000 0.00194 2.62747 R2 2.64780 0.00930 -0.00028 0.00000 -0.00027 2.64753 R3 2.06034 -0.00056 -0.00189 0.00000 -0.00189 2.05845 R4 2.66323 -0.00188 0.00607 0.00000 0.00606 2.66928 R5 2.05645 0.00037 0.00019 0.00000 0.00019 2.05665 R6 2.64975 -0.01980 0.00884 0.00000 0.00883 2.65859 R7 2.80944 0.01142 0.00449 0.00000 0.00449 2.81393 R8 2.65823 -0.00509 0.00496 0.00000 0.00496 2.66319 R9 2.85479 -0.03107 -0.00480 0.00000 -0.00480 2.85000 R10 2.62426 0.00676 0.00095 0.00000 0.00096 2.62521 R11 2.06006 0.00005 -0.00079 0.00000 -0.00079 2.05927 R12 2.05984 -0.00074 -0.00237 0.00000 -0.00237 2.05748 R13 2.10240 -0.00152 -0.00301 0.00000 -0.00301 2.09940 R14 2.08005 -0.00258 0.01552 0.00000 0.01552 2.09557 R15 2.07030 0.00709 0.01521 0.00000 0.01521 2.08550 R16 2.70827 -0.02460 -0.02705 0.00000 -0.02705 2.68122 R17 2.11525 -0.00313 -0.00348 0.00000 -0.00348 2.11176 R18 3.16659 0.00362 -0.05002 0.00000 -0.05002 3.11657 R19 2.77331 -0.00795 -0.01324 0.00000 -0.01324 2.76007 A1 2.09431 0.00276 0.00085 0.00000 0.00086 2.09517 A2 2.09516 -0.00119 -0.00121 0.00000 -0.00119 2.09397 A3 2.09353 -0.00158 0.00047 0.00000 0.00049 2.09402 A4 2.10566 -0.00827 0.00225 0.00000 0.00224 2.10790 A5 2.09034 0.00415 -0.00351 0.00000 -0.00348 2.08686 A6 2.08698 0.00412 0.00140 0.00000 0.00142 2.08840 A7 2.08140 0.00070 -0.00380 0.00000 -0.00376 2.07764 A8 2.07758 0.03378 -0.01359 0.00000 -0.01352 2.06406 A9 2.12375 -0.03456 0.01766 0.00000 0.01773 2.14148 A10 2.08647 0.01935 -0.00056 0.00000 -0.00053 2.08594 A11 2.15206 -0.07519 0.01197 0.00000 0.01201 2.16408 A12 2.04441 0.05596 -0.01215 0.00000 -0.01212 2.03229 A13 2.10702 -0.01454 0.00176 0.00000 0.00179 2.10881 A14 2.08912 0.00712 0.00132 0.00000 0.00133 2.09046 A15 2.08695 0.00742 -0.00304 0.00000 -0.00303 2.08392 A16 2.09034 -0.00004 0.00015 0.00000 0.00016 2.09050 A17 2.09467 -0.00008 0.00153 0.00000 0.00153 2.09619 A18 2.09818 0.00012 -0.00168 0.00000 -0.00169 2.09650 A19 1.91218 -0.00060 0.00679 0.00000 0.00679 1.91897 A20 1.94504 0.00748 0.00306 0.00000 0.00306 1.94810 A21 1.86661 -0.00086 -0.00819 0.00000 -0.00818 1.85842 A22 1.90400 0.02345 0.01793 0.00000 0.01799 1.92199 A23 2.05469 -0.11292 -0.02839 0.00000 -0.02841 2.02628 A24 1.89401 0.03851 0.01125 0.00000 0.01132 1.90534 A25 1.88619 0.03884 -0.00158 0.00000 -0.00162 1.88457 A26 1.91735 -0.00721 0.00134 0.00000 0.00144 1.91879 A27 1.80327 0.02204 -0.00092 0.00000 -0.00093 1.80234 A28 2.12234 -0.07755 0.05063 0.00000 0.05063 2.17297 A29 1.90403 0.00902 0.03440 0.00000 0.03440 1.93843 D1 -0.01345 -0.00098 0.00836 0.00000 0.00840 -0.00505 D2 3.10629 -0.00074 0.02314 0.00000 0.02319 3.12948 D3 -3.13468 -0.00059 -0.00439 0.00000 -0.00438 -3.13906 D4 -0.01494 -0.00035 0.01039 0.00000 0.01042 -0.00453 D5 0.02008 -0.00004 -0.00529 0.00000 -0.00528 0.01480 D6 -3.12005 0.00063 -0.00414 0.00000 -0.00416 -3.12421 D7 3.14132 -0.00042 0.00745 0.00000 0.00747 -3.13439 D8 0.00119 0.00025 0.00859 0.00000 0.00860 0.00979 D9 -0.02248 0.00093 0.00447 0.00000 0.00443 -0.01805 D10 3.08729 -0.00237 0.03277 0.00000 0.03287 3.12016 D11 3.14093 0.00070 -0.01028 0.00000 -0.01032 3.13061 D12 -0.03249 -0.00261 0.01802 0.00000 0.01813 -0.01436 D13 0.05134 0.00086 -0.02013 0.00000 -0.02014 0.03120 D14 -3.06607 -0.00612 0.00244 0.00000 0.00234 -3.06372 D15 -3.05756 0.00294 -0.04942 0.00000 -0.04929 -3.10685 D16 0.10822 -0.00404 -0.02685 0.00000 -0.02682 0.08141 D17 1.69696 -0.00149 -0.15753 0.00000 -0.15751 1.53945 D18 -0.36530 -0.00463 -0.15361 0.00000 -0.15359 -0.51889 D19 -1.47726 -0.00417 -0.12837 0.00000 -0.12839 -1.60566 D20 2.74366 -0.00731 -0.12445 0.00000 -0.12447 2.61919 D21 -0.04532 -0.00151 0.02337 0.00000 0.02339 -0.02193 D22 3.11091 -0.00178 0.00895 0.00000 0.00898 3.11989 D23 3.07356 0.00327 0.00294 0.00000 0.00289 3.07645 D24 -0.05340 0.00300 -0.01148 0.00000 -0.01152 -0.06491 D25 -2.28902 0.02498 -0.02419 0.00000 -0.02425 -2.31327 D26 -0.13261 0.01186 -0.03291 0.00000 -0.03289 -0.16550 D27 1.90555 -0.00266 -0.04383 0.00000 -0.04376 1.86178 D28 0.87621 0.01858 -0.00246 0.00000 -0.00254 0.87368 D29 3.03263 0.00545 -0.01119 0.00000 -0.01118 3.02145 D30 -1.21240 -0.00906 -0.02210 0.00000 -0.02205 -1.23445 D31 0.00938 0.00090 -0.01061 0.00000 -0.01064 -0.00126 D32 -3.13368 0.00023 -0.01175 0.00000 -0.01176 3.13774 D33 3.13635 0.00117 0.00377 0.00000 0.00376 3.14010 D34 -0.00671 0.00050 0.00263 0.00000 0.00264 -0.00408 D35 -0.55854 0.02681 0.14449 0.00000 0.14449 -0.41404 D36 1.60682 0.00719 0.14639 0.00000 0.14634 1.75317 D37 -2.64506 0.02618 0.14680 0.00000 0.14684 -2.49822 D38 -0.97860 -0.00098 -0.15210 0.00000 -0.15210 -1.13069 Item Value Threshold Converged? Maximum Force 0.112924 0.000450 NO RMS Force 0.021641 0.000300 NO Maximum Displacement 0.290292 0.001800 NO RMS Displacement 0.067796 0.001200 NO Predicted change in Energy=-1.504264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026535 0.027116 0.048595 2 6 0 0.015134 0.042007 1.438863 3 6 0 1.222104 0.090893 2.171025 4 6 0 2.443902 0.102358 1.473641 5 6 0 2.438962 0.103272 0.064349 6 6 0 1.244097 0.066844 -0.643361 7 1 0 1.114999 -0.900510 4.064699 8 1 0 -0.912089 -0.008310 -0.503015 9 1 0 -0.935493 0.022348 1.968378 10 6 0 1.143891 0.132703 3.657448 11 6 0 3.795838 0.055730 2.140439 12 1 0 3.382477 0.132657 -0.480080 13 1 0 1.253565 0.071589 -1.732078 14 1 0 4.457325 0.828262 1.711993 15 8 0 3.801571 0.207594 3.551117 16 16 0 2.613312 0.957235 4.414831 17 8 0 2.537024 2.376873 4.080076 18 1 0 4.244600 -0.956535 1.989665 19 1 0 0.217065 0.633409 4.003869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390395 0.000000 3 C 2.436835 1.412525 0.000000 4 C 2.807149 2.429766 1.406864 0.000000 5 C 2.413681 2.787110 2.432895 1.409301 0.000000 6 C 1.401013 2.417979 2.814575 2.433617 1.389203 7 H 4.263137 2.998842 2.140176 3.079822 4.331657 8 H 1.089286 2.152479 3.422734 3.896421 3.400573 9 H 2.147344 1.088331 2.168176 3.416355 3.875412 10 C 3.779346 2.490871 1.489067 2.541646 3.819481 11 C 4.310949 3.845272 2.574156 1.508153 2.480629 12 H 3.398969 3.876797 3.420134 2.167687 1.089719 13 H 2.162956 3.404329 3.903278 3.419720 2.152515 14 H 4.800066 4.519497 3.349788 2.153513 2.704465 15 O 5.152779 4.338910 2.927785 2.483997 3.745014 16 S 5.159511 4.055189 2.778610 3.067590 4.436929 17 O 5.298750 4.334459 3.255640 3.460576 4.615727 18 H 4.746304 4.380508 3.203979 2.151755 2.844356 19 H 4.006006 2.640035 2.159570 3.412165 4.553865 6 7 8 9 10 6 C 0.000000 7 H 4.808146 0.000000 8 H 2.162055 5.076329 0.000000 9 H 3.402024 3.074207 2.471694 0.000000 10 C 4.302481 1.110953 4.642886 2.681227 0.000000 11 C 3.776381 3.435705 5.399679 4.734576 3.056152 12 H 2.145615 5.183040 4.296941 4.965076 4.704297 13 H 1.088769 5.879354 2.491393 4.299742 5.390989 14 H 4.056142 4.437907 5.868281 5.458729 3.904798 15 O 4.914685 2.951157 6.221028 4.997915 2.660861 16 S 5.315341 2.412209 6.127474 4.410575 1.847345 17 O 5.414679 3.572622 6.212101 4.696960 2.675020 18 H 4.121062 3.755436 5.805517 5.271815 3.685422 19 H 4.792967 1.778453 4.690287 2.417646 1.108927 11 12 13 14 15 11 C 0.000000 12 H 2.654035 0.000000 13 H 4.632472 2.470526 0.000000 14 H 1.103602 2.538571 4.764269 0.000000 15 O 1.418840 4.053615 5.867110 2.048809 0.000000 16 S 2.717340 5.023116 6.357498 3.274500 1.649219 17 O 3.276355 5.152311 6.383004 3.419586 2.566057 18 H 1.117498 2.833590 4.884128 1.818751 1.997398 19 H 4.075990 5.511477 5.855857 4.823947 3.637992 16 17 18 19 16 S 0.000000 17 O 1.460565 0.000000 18 H 3.493572 4.289200 0.000000 19 H 2.452703 2.903047 4.775560 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 -2.938208 -0.874944 0.134500 2 6 0 -1.712104 -1.441173 -0.196030 3 6 0 -0.555172 -0.639894 -0.317223 4 6 0 -0.662595 0.748920 -0.119931 5 6 0 -1.908761 1.306085 0.230450 6 6 0 -3.036333 0.504678 0.357777 7 1 0 0.852942 -1.380968 -1.748437 8 1 0 -3.821655 -1.505449 0.226850 9 1 0 -1.642458 -2.515325 -0.356690 10 6 0 0.734135 -1.308287 -0.646249 11 6 0 0.475484 1.718925 -0.315868 12 1 0 -1.992365 2.378617 0.404154 13 1 0 -3.992637 0.946743 0.632513 14 1 0 0.542107 2.405115 0.545898 15 8 0 1.757034 1.144785 -0.518591 16 16 0 2.193753 -0.365218 -0.019497 17 8 0 2.180988 -0.460538 1.437898 18 1 0 0.303962 2.301103 -1.254191 19 1 0 0.767210 -2.346188 -0.257165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0940898 0.7400998 0.6183560 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 342.6903428383 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006583 0.001285 0.003205 Ang= 0.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.016531 -0.002243 -0.006286 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762698116426E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.000933638 0.000121565 -0.001277236 2 6 0.002235700 0.001031279 0.002487240 3 6 0.000508087 0.002063046 -0.001490798 4 6 -0.002448933 -0.002529527 0.001811365 5 6 0.002061238 0.000231731 0.002926200 6 6 -0.001968560 0.000134893 -0.001806469 7 1 -0.000579720 0.001581587 -0.000353825 8 1 0.000133870 -0.000077315 -0.000178300 9 1 0.000007081 0.000045137 0.000470972 10 6 0.006050325 -0.001572516 0.001068668 11 6 -0.007671372 -0.003659597 -0.007584268 12 1 0.000393913 -0.000028606 0.000315879 13 1 -0.000268683 -0.000136400 0.000050001 14 1 0.003163745 0.002638398 0.001981996 15 8 0.007881786 -0.005990550 0.001209477 16 16 -0.010760369 0.003675971 -0.000832611 17 8 -0.001510713 0.000391050 0.000187547 18 1 0.001054739 0.002222005 0.001427253 19 1 0.002651505 -0.000142151 -0.000413091 ------------------------------------------------------------------- Cartesian Forces: Max 0.010760369 RMS 0.002958540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026656812 RMS 0.006003225 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 11 13 12 14 ITU= 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00868 0.01674 0.01819 0.01959 0.02001 Eigenvalues --- 0.02122 0.02149 0.02157 0.02185 0.02306 Eigenvalues --- 0.02491 0.05225 0.06501 0.07733 0.09442 Eigenvalues --- 0.11065 0.12250 0.15907 0.15958 0.16000 Eigenvalues --- 0.16001 0.16006 0.17322 0.17728 0.22000 Eigenvalues --- 0.22552 0.24068 0.24831 0.25076 0.30190 Eigenvalues --- 0.33547 0.33653 0.33678 0.33685 0.34884 Eigenvalues --- 0.36368 0.37190 0.37845 0.38760 0.39872 Eigenvalues --- 0.40600 0.41762 0.42123 0.44153 0.48451 Eigenvalues --- 0.49473 0.50582 0.56919 0.74412 1.03641 Eigenvalues --- 14.54834 RFO step: Lambda=-2.49656922D-03 EMin= 8.67688880D-03 Quartic linear search produced a step of 0.00798. Iteration 1 RMS(Cart)= 0.08510203 RMS(Int)= 0.00354804 Iteration 2 RMS(Cart)= 0.00386380 RMS(Int)= 0.00011298 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00011294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62747 0.00301 -0.00001 0.00306 0.00304 2.63051 R2 2.64753 0.00266 0.00000 0.00009 0.00008 2.64761 R3 2.05845 -0.00002 0.00001 0.00061 0.00061 2.05907 R4 2.66928 -0.00311 -0.00003 -0.01282 -0.01284 2.65645 R5 2.05665 0.00022 0.00000 -0.00047 -0.00047 2.05617 R6 2.65859 -0.01128 -0.00004 -0.02410 -0.02412 2.63447 R7 2.81393 -0.00013 -0.00002 -0.00344 -0.00346 2.81047 R8 2.66319 -0.00303 -0.00002 -0.01042 -0.01043 2.65276 R9 2.85000 -0.00860 0.00002 0.00715 0.00717 2.85717 R10 2.62521 0.00391 0.00000 0.00793 0.00792 2.63313 R11 2.05927 0.00018 0.00000 0.00019 0.00020 2.05947 R12 2.05748 -0.00005 0.00001 0.00078 0.00079 2.05826 R13 2.09940 -0.00159 0.00001 0.00222 0.00223 2.10163 R14 2.09557 -0.00241 -0.00006 -0.00853 -0.00859 2.08698 R15 2.08550 0.00297 -0.00006 -0.00026 -0.00032 2.08519 R16 2.68122 0.00034 0.00011 0.02591 0.02602 2.70723 R17 2.11176 -0.00178 0.00001 -0.00037 -0.00035 2.11141 R18 3.11657 0.01035 0.00021 0.05410 0.05431 3.17088 R19 2.76007 0.00042 0.00005 -0.00565 -0.00560 2.75447 A1 2.09517 -0.00026 0.00000 -0.00460 -0.00463 2.09054 A2 2.09397 0.00036 0.00001 0.00456 0.00457 2.09854 A3 2.09402 -0.00010 0.00000 0.00007 0.00008 2.09409 A4 2.10790 -0.00250 -0.00001 -0.00218 -0.00218 2.10572 A5 2.08686 0.00168 0.00001 0.00583 0.00584 2.09271 A6 2.08840 0.00082 -0.00001 -0.00364 -0.00365 2.08475 A7 2.07764 0.00221 0.00002 0.00952 0.00953 2.08717 A8 2.06406 0.01065 0.00006 0.01350 0.01352 2.07758 A9 2.14148 -0.01287 -0.00007 -0.02298 -0.02308 2.11840 A10 2.08594 0.00556 0.00000 0.00163 0.00158 2.08752 A11 2.16408 -0.02217 -0.00005 -0.01303 -0.01316 2.15091 A12 2.03229 0.01668 0.00005 0.01227 0.01224 2.04453 A13 2.10881 -0.00425 -0.00001 -0.00178 -0.00179 2.10702 A14 2.09046 0.00164 -0.00001 -0.00418 -0.00418 2.08627 A15 2.08392 0.00261 0.00001 0.00596 0.00597 2.08989 A16 2.09050 -0.00076 0.00000 -0.00218 -0.00221 2.08829 A17 2.09619 0.00010 -0.00001 -0.00223 -0.00223 2.09397 A18 2.09650 0.00066 0.00001 0.00441 0.00443 2.10093 A19 1.91897 0.00052 -0.00003 0.00147 0.00143 1.92040 A20 1.94810 0.00069 -0.00001 -0.01241 -0.01244 1.93566 A21 1.85842 -0.00012 0.00003 -0.00160 -0.00159 1.85683 A22 1.92199 0.00766 -0.00007 0.02633 0.02621 1.94820 A23 2.02628 -0.02666 0.00012 0.01512 0.01527 2.04155 A24 1.90534 0.00967 -0.00005 0.01397 0.01374 1.91908 A25 1.88457 0.00667 0.00001 -0.04834 -0.04838 1.83619 A26 1.91879 -0.00241 0.00000 0.00091 0.00023 1.91902 A27 1.80234 0.00529 0.00000 -0.01088 -0.01109 1.79125 A28 2.17297 -0.02231 -0.00021 -0.04073 -0.04094 2.13203 A29 1.93843 0.00359 -0.00014 -0.03379 -0.03394 1.90449 D1 -0.00505 -0.00021 -0.00003 -0.00035 -0.00033 -0.00538 D2 3.12948 -0.00012 -0.00009 0.00131 0.00130 3.13078 D3 -3.13906 -0.00018 0.00002 -0.00357 -0.00352 3.14061 D4 -0.00453 -0.00009 -0.00004 -0.00191 -0.00189 -0.00642 D5 0.01480 -0.00011 0.00002 -0.00772 -0.00768 0.00712 D6 -3.12421 0.00003 0.00002 -0.00720 -0.00717 -3.13138 D7 -3.13439 -0.00014 -0.00003 -0.00448 -0.00447 -3.13886 D8 0.00979 0.00001 -0.00004 -0.00396 -0.00396 0.00583 D9 -0.01805 0.00032 -0.00002 0.01186 0.01184 -0.00621 D10 3.12016 -0.00026 -0.00013 0.02417 0.02421 -3.13881 D11 3.13061 0.00022 0.00004 0.01016 0.01018 3.14079 D12 -0.01436 -0.00035 -0.00007 0.02247 0.02256 0.00819 D13 0.03120 -0.00003 0.00008 -0.01535 -0.01530 0.01590 D14 -3.06372 -0.00234 -0.00001 -0.03875 -0.03867 -3.10239 D15 -3.10685 0.00052 0.00020 -0.02832 -0.02805 -3.13491 D16 0.08141 -0.00179 0.00011 -0.05172 -0.05142 0.02999 D17 1.53945 -0.00027 0.00065 0.11225 0.11295 1.65240 D18 -0.51889 -0.00087 0.00063 0.12101 0.12166 -0.39722 D19 -1.60566 -0.00083 0.00053 0.12512 0.12562 -1.48003 D20 2.61919 -0.00144 0.00051 0.13387 0.13434 2.75353 D21 -0.02193 -0.00017 -0.00010 0.00779 0.00766 -0.01427 D22 3.11989 -0.00027 -0.00004 0.00444 0.00435 3.12424 D23 3.07645 0.00096 -0.00001 0.02881 0.02897 3.10542 D24 -0.06491 0.00086 0.00005 0.02546 0.02566 -0.03926 D25 -2.31327 0.00686 0.00010 -0.01031 -0.01009 -2.32336 D26 -0.16550 0.00199 0.00014 -0.04228 -0.04219 -0.20769 D27 1.86178 -0.00105 0.00018 -0.03669 -0.03659 1.82519 D28 0.87368 0.00485 0.00001 -0.03282 -0.03268 0.84100 D29 3.02145 -0.00002 0.00005 -0.06478 -0.06478 2.95667 D30 -1.23445 -0.00306 0.00009 -0.05920 -0.05918 -1.29364 D31 -0.00126 0.00023 0.00004 0.00390 0.00396 0.00269 D32 3.13774 0.00008 0.00005 0.00337 0.00343 3.14117 D33 3.14010 0.00033 -0.00002 0.00724 0.00727 -3.13581 D34 -0.00408 0.00019 -0.00001 0.00671 0.00674 0.00267 D35 -0.41404 0.00493 -0.00059 0.05076 0.05022 -0.36383 D36 1.75317 0.00120 -0.00060 0.05744 0.05643 1.80959 D37 -2.49822 0.00383 -0.00060 0.03273 0.03249 -2.46572 D38 -1.13069 0.00200 0.00063 0.06395 0.06457 -1.06612 Item Value Threshold Converged? Maximum Force 0.026657 0.000450 NO RMS Force 0.006003 0.000300 NO Maximum Displacement 0.437225 0.001800 NO RMS Displacement 0.084767 0.001200 NO Predicted change in Energy=-1.382054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021168 0.080858 0.059667 2 6 0 0.019897 0.081399 1.451671 3 6 0 1.228601 0.084530 2.169380 4 6 0 2.439407 0.079583 1.478410 5 6 0 2.436887 0.090940 0.074678 6 6 0 1.237805 0.089997 -0.635073 7 1 0 1.263419 -0.960474 4.037142 8 1 0 -0.919687 0.077496 -0.489906 9 1 0 -0.923817 0.084510 1.993256 10 6 0 1.185415 0.081388 3.655986 11 6 0 3.785452 0.032867 2.165411 12 1 0 3.384096 0.103512 -0.464165 13 1 0 1.242479 0.099239 -1.724210 14 1 0 4.481611 0.779828 1.747109 15 8 0 3.800828 0.255902 3.580466 16 16 0 2.548953 1.042167 4.374283 17 8 0 2.426174 2.396162 3.848706 18 1 0 4.224612 -0.990496 2.074583 19 1 0 0.221519 0.476128 4.023058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392005 0.000000 3 C 2.430801 1.405731 0.000000 4 C 2.803696 2.419658 1.394100 0.000000 5 C 2.415787 2.781734 2.418217 1.403780 0.000000 6 C 1.401054 2.416169 2.804473 2.431206 1.393393 7 H 4.295099 3.052295 2.140510 3.001962 4.264226 8 H 1.089610 2.156979 3.418624 3.893300 3.403752 9 H 2.152156 1.088081 2.159611 3.402406 3.869795 10 C 3.780077 2.493479 1.487237 2.512834 3.793684 11 C 4.313501 3.832908 2.557376 1.511949 2.488607 12 H 3.403556 3.871531 3.403246 2.160234 1.089823 13 H 2.161979 3.403123 3.893642 3.419035 2.159324 14 H 4.819914 4.525701 3.353182 2.175578 2.729924 15 O 5.168413 4.342540 2.938858 2.510616 3.765381 16 S 5.092123 3.982569 2.742626 3.053628 4.404996 17 O 5.049901 4.110240 3.098058 3.314365 4.422381 18 H 4.782951 4.383675 3.184455 2.165052 2.892245 19 H 3.988089 2.609309 2.145620 3.398751 4.543780 6 7 8 9 10 6 C 0.000000 7 H 4.788918 0.000000 8 H 2.162407 5.132008 0.000000 9 H 3.403050 3.170720 2.483175 0.000000 10 C 4.291387 1.112134 4.649720 2.685804 0.000000 11 C 3.786354 3.294048 5.402873 4.712698 2.997392 12 H 2.153127 5.088330 4.303939 4.959576 4.670154 13 H 1.089187 5.858038 2.489768 4.302628 5.380529 14 H 4.083250 4.316209 5.888253 5.455520 3.872536 15 O 4.936332 2.850713 6.235625 4.987071 2.622316 16 S 5.264919 2.403504 6.051644 4.318162 1.816117 17 O 5.180240 3.557318 5.949332 4.473127 2.633401 18 H 4.175010 3.552633 5.846454 5.260093 3.589776 19 H 4.783317 1.774706 4.672056 2.363315 1.104381 11 12 13 14 15 11 C 0.000000 12 H 2.660967 0.000000 13 H 4.647609 2.484805 0.000000 14 H 1.103433 2.559624 4.796377 0.000000 15 O 1.432607 4.068898 5.891458 2.024638 0.000000 16 S 2.725203 4.998911 6.307741 3.272007 1.677959 17 O 3.204105 4.977421 6.142832 3.354708 2.557800 18 H 1.117311 2.889388 4.950906 1.818608 2.000197 19 H 4.043384 5.502355 5.849402 4.839479 3.613286 16 17 18 19 16 S 0.000000 17 O 1.457603 0.000000 18 H 3.496881 4.225086 0.000000 19 H 2.420890 2.928725 4.687461 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 -2.899916 -0.878734 0.136412 2 6 0 -1.671419 -1.428486 -0.218898 3 6 0 -0.535503 -0.612679 -0.361141 4 6 0 -0.644117 0.761216 -0.151071 5 6 0 -1.881924 1.310549 0.218613 6 6 0 -3.006341 0.500062 0.361241 7 1 0 0.898006 -1.177034 -1.847190 8 1 0 -3.776291 -1.517217 0.243917 9 1 0 -1.584247 -2.500410 -0.384124 10 6 0 0.758308 -1.237328 -0.745513 11 6 0 0.510721 1.720682 -0.329294 12 1 0 -1.961776 2.382470 0.398403 13 1 0 -3.963893 0.932252 0.648699 14 1 0 0.594640 2.418454 0.521373 15 8 0 1.815417 1.147179 -0.474980 16 16 0 2.169645 -0.409248 0.042327 17 8 0 1.952523 -0.495157 1.481106 18 1 0 0.387685 2.292874 -1.281051 19 1 0 0.769182 -2.311296 -0.488354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708049 0.7612138 0.6376614 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1064438177 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.008438 0.008882 0.003739 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768915117036E-01 A.U. after 18 cycles NFock= 17 Conv=0.42D-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 -0.000370755 0.000068594 -0.001041562 2 6 -0.003204033 0.000522456 -0.000454327 3 6 -0.004619166 -0.000113108 0.005176322 4 6 0.012649485 -0.000702391 0.001528316 5 6 0.001110888 0.000352255 -0.003341856 6 6 0.000109349 -0.000048841 -0.000484267 7 1 -0.000572097 0.001148511 -0.000329247 8 1 0.000342277 0.000053712 0.000313761 9 1 -0.000715003 0.000013985 -0.000202159 10 6 -0.003088557 -0.005761363 0.001371790 11 6 -0.004420865 -0.003162146 0.000742244 12 1 -0.000117109 -0.000054366 -0.000469873 13 1 0.000306058 -0.000038541 0.000564888 14 1 0.001355240 0.002028684 -0.001786142 15 8 0.000098823 -0.003783269 -0.000587367 16 16 0.003097861 0.000035141 -0.004287093 17 8 -0.000771022 0.006474527 0.001329561 18 1 -0.000300530 0.002605092 0.000259773 19 1 -0.000890843 0.000361067 0.001697240 ------------------------------------------------------------------- Cartesian Forces: Max 0.012649485 RMS 0.002715884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014248639 RMS 0.003172633 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 13 12 14 15 DE= -6.22D-04 DEPred=-1.38D-03 R= 4.50D-01 Trust test= 4.50D-01 RLast= 3.24D-01 DXMaxT set to 4.09D-01 ITU= 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00925 0.01737 0.01819 0.01969 0.02012 Eigenvalues --- 0.02123 0.02154 0.02172 0.02196 0.02309 Eigenvalues --- 0.03211 0.05201 0.06893 0.07695 0.09653 Eigenvalues --- 0.10917 0.12303 0.15926 0.16000 0.16000 Eigenvalues --- 0.16002 0.16602 0.17328 0.19473 0.21999 Eigenvalues --- 0.22618 0.24027 0.24547 0.24997 0.29995 Eigenvalues --- 0.33610 0.33650 0.33665 0.33685 0.35809 Eigenvalues --- 0.37164 0.37459 0.37665 0.39665 0.39906 Eigenvalues --- 0.40537 0.41852 0.42336 0.44027 0.48318 Eigenvalues --- 0.48474 0.51165 0.56148 0.81436 1.02032 Eigenvalues --- 14.10107 RFO step: Lambda=-8.50793348D-04 EMin= 9.25160742D-03 Quartic linear search produced a step of -0.33421. Iteration 1 RMS(Cart)= 0.01642666 RMS(Int)= 0.00012061 Iteration 2 RMS(Cart)= 0.00014849 RMS(Int)= 0.00004593 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63051 0.00093 -0.00102 0.00313 0.00212 2.63263 R2 2.64761 0.00036 -0.00003 0.00165 0.00163 2.64923 R3 2.05907 -0.00045 -0.00021 -0.00068 -0.00088 2.05819 R4 2.65645 0.00394 0.00429 0.00181 0.00610 2.66255 R5 2.05617 0.00052 0.00016 0.00125 0.00141 2.05758 R6 2.63447 0.01425 0.00806 0.00867 0.01673 2.65119 R7 2.81047 0.00288 0.00116 0.00097 0.00213 2.81260 R8 2.65276 0.00353 0.00349 0.00171 0.00519 2.65795 R9 2.85717 -0.00293 -0.00240 -0.00667 -0.00906 2.84811 R10 2.63313 -0.00024 -0.00265 0.00348 0.00084 2.63397 R11 2.05947 0.00013 -0.00007 0.00057 0.00050 2.05997 R12 2.05826 -0.00056 -0.00026 -0.00085 -0.00112 2.05715 R13 2.10163 -0.00123 -0.00075 -0.00396 -0.00471 2.09692 R14 2.08698 0.00147 0.00287 -0.00073 0.00214 2.08911 R15 2.08519 0.00291 0.00011 0.00699 0.00709 2.09228 R16 2.70723 -0.00305 -0.00870 0.00042 -0.00828 2.69896 R17 2.11141 -0.00253 0.00012 -0.00639 -0.00627 2.10514 R18 3.17088 -0.00008 -0.01815 0.01486 -0.00329 3.16760 R19 2.75447 0.00560 0.00187 0.00502 0.00689 2.76136 A1 2.09054 0.00141 0.00155 0.00088 0.00243 2.09297 A2 2.09854 -0.00080 -0.00153 0.00012 -0.00141 2.09713 A3 2.09409 -0.00060 -0.00003 -0.00099 -0.00102 2.09307 A4 2.10572 0.00063 0.00073 -0.00202 -0.00129 2.10443 A5 2.09271 -0.00085 -0.00195 0.00044 -0.00151 2.09119 A6 2.08475 0.00023 0.00122 0.00159 0.00281 2.08756 A7 2.08717 -0.00233 -0.00319 0.00169 -0.00149 2.08568 A8 2.07758 -0.00406 -0.00452 0.00576 0.00125 2.07883 A9 2.11840 0.00637 0.00771 -0.00744 0.00028 2.11867 A10 2.08752 -0.00226 -0.00053 -0.00119 -0.00170 2.08582 A11 2.15091 0.00830 0.00440 0.00186 0.00628 2.15719 A12 2.04453 -0.00605 -0.00409 -0.00035 -0.00443 2.04010 A13 2.10702 0.00107 0.00060 -0.00121 -0.00061 2.10641 A14 2.08627 -0.00006 0.00140 0.00047 0.00186 2.08813 A15 2.08989 -0.00102 -0.00200 0.00074 -0.00126 2.08864 A16 2.08829 0.00150 0.00074 0.00197 0.00271 2.09100 A17 2.09397 -0.00043 0.00074 -0.00099 -0.00025 2.09371 A18 2.10093 -0.00107 -0.00148 -0.00098 -0.00247 2.09846 A19 1.92040 -0.00019 -0.00048 0.00928 0.00873 1.92912 A20 1.93566 0.00226 0.00416 0.01104 0.01512 1.95079 A21 1.85683 -0.00084 0.00053 -0.00042 -0.00003 1.85680 A22 1.94820 0.00072 -0.00876 0.00602 -0.00273 1.94547 A23 2.04155 0.00429 -0.00510 0.00022 -0.00490 2.03665 A24 1.91908 -0.00292 -0.00459 0.01256 0.00804 1.92711 A25 1.83619 -0.00387 0.01617 -0.01549 0.00068 1.83686 A26 1.91902 0.00012 -0.00008 -0.00192 -0.00178 1.91725 A27 1.79125 0.00164 0.00371 -0.00313 0.00065 1.79190 A28 2.13203 -0.00149 0.01368 -0.02376 -0.01008 2.12196 A29 1.90449 0.00701 0.01134 0.01858 0.02992 1.93442 D1 -0.00538 0.00037 0.00011 -0.00024 -0.00015 -0.00553 D2 3.13078 0.00103 -0.00044 0.00167 0.00121 3.13198 D3 3.14061 -0.00019 0.00118 -0.00219 -0.00102 3.13958 D4 -0.00642 0.00047 0.00063 -0.00027 0.00033 -0.00609 D5 0.00712 -0.00054 0.00257 -0.00572 -0.00316 0.00395 D6 -3.13138 -0.00037 0.00240 -0.00378 -0.00140 -3.13278 D7 -3.13886 0.00001 0.00149 -0.00377 -0.00230 -3.14116 D8 0.00583 0.00018 0.00132 -0.00183 -0.00053 0.00530 D9 -0.00621 0.00064 -0.00396 0.00838 0.00442 -0.00180 D10 -3.13881 0.00220 -0.00809 0.00633 -0.00183 -3.14063 D11 3.14079 -0.00002 -0.00340 0.00647 0.00307 -3.13932 D12 0.00819 0.00155 -0.00754 0.00443 -0.00317 0.00502 D13 0.01590 -0.00145 0.00511 -0.01043 -0.00530 0.01060 D14 -3.10239 -0.00087 0.01292 -0.02792 -0.01504 -3.11744 D15 -3.13491 -0.00311 0.00938 -0.00826 0.00109 -3.13382 D16 0.02999 -0.00252 0.01719 -0.02575 -0.00865 0.02133 D17 1.65240 -0.00095 -0.03775 0.05919 0.02149 1.67389 D18 -0.39722 -0.00118 -0.04066 0.04724 0.00652 -0.39070 D19 -1.48003 0.00069 -0.04198 0.05706 0.01514 -1.46489 D20 2.75353 0.00046 -0.04490 0.04511 0.00017 2.75370 D21 -0.01427 0.00124 -0.00256 0.00454 0.00200 -0.01227 D22 3.12424 0.00058 -0.00145 0.00241 0.00099 3.12523 D23 3.10542 0.00088 -0.00968 0.02101 0.01124 3.11666 D24 -0.03926 0.00022 -0.00858 0.01888 0.01023 -0.02903 D25 -2.32336 -0.00368 0.00337 0.00570 0.00903 -2.31433 D26 -0.20769 -0.00504 0.01410 -0.01020 0.00393 -0.20376 D27 1.82519 -0.00228 0.01223 -0.00472 0.00754 1.83273 D28 0.84100 -0.00315 0.01092 -0.01137 -0.00051 0.84049 D29 2.95667 -0.00452 0.02165 -0.02727 -0.00561 2.95107 D30 -1.29364 -0.00175 0.01978 -0.02180 -0.00200 -1.29563 D31 0.00269 -0.00023 -0.00132 0.00362 0.00228 0.00498 D32 3.14117 -0.00039 -0.00115 0.00167 0.00052 -3.14149 D33 -3.13581 0.00043 -0.00243 0.00575 0.00329 -3.13252 D34 0.00267 0.00027 -0.00225 0.00381 0.00153 0.00420 D35 -0.36383 -0.00647 -0.01678 -0.01227 -0.02907 -0.39290 D36 1.80959 -0.00573 -0.01886 -0.01669 -0.03541 1.77418 D37 -2.46572 -0.00639 -0.01086 -0.02588 -0.03685 -2.50258 D38 -1.06612 -0.00661 -0.02158 0.03441 0.01283 -1.05329 Item Value Threshold Converged? Maximum Force 0.014249 0.000450 NO RMS Force 0.003173 0.000300 NO Maximum Displacement 0.055122 0.001800 NO RMS Displacement 0.016408 0.001200 NO Predicted change in Energy=-6.386271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022360 0.089686 0.059414 2 6 0 0.013574 0.081842 1.452490 3 6 0 1.222080 0.071708 2.176765 4 6 0 2.442354 0.067339 1.484533 5 6 0 2.441104 0.086109 0.078130 6 6 0 1.241833 0.094236 -0.632126 7 1 0 1.264421 -0.974308 4.050000 8 1 0 -0.915899 0.095608 -0.493641 9 1 0 -0.934472 0.087393 1.987951 10 6 0 1.174601 0.062276 3.664339 11 6 0 3.786780 0.026261 2.164490 12 1 0 3.388051 0.098262 -0.461722 13 1 0 1.249517 0.108679 -1.720599 14 1 0 4.476736 0.783322 1.744155 15 8 0 3.799287 0.248906 3.575200 16 16 0 2.555181 1.066138 4.345944 17 8 0 2.425300 2.425331 3.825387 18 1 0 4.237527 -0.988376 2.073292 19 1 0 0.214486 0.455121 4.046450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393126 0.000000 3 C 2.433685 1.408958 0.000000 4 C 2.808529 2.429035 1.402951 0.000000 5 C 2.418819 2.789585 2.427034 1.406529 0.000000 6 C 1.401914 2.419586 2.809050 2.433561 1.393835 7 H 4.312722 3.070363 2.145916 3.009016 4.276076 8 H 1.089145 2.156743 3.420906 3.897671 3.405361 9 H 2.152855 1.088825 2.164859 3.414204 3.878393 10 C 3.784692 2.498128 1.488362 2.521662 3.803353 11 C 4.313493 3.840197 2.565131 1.507152 2.483410 12 H 3.405809 3.879636 3.413759 2.164072 1.090090 13 H 2.162111 3.405403 3.897636 3.420152 2.157734 14 H 4.812583 4.527357 3.359514 2.172268 2.721314 15 O 5.162488 4.343435 2.937518 2.499024 3.755086 16 S 5.073754 3.975007 2.733384 3.032822 4.380378 17 O 5.041023 4.115702 3.115323 3.322652 4.417482 18 H 4.794325 4.401425 3.198031 2.164213 2.891770 19 H 4.008355 2.628370 2.158234 3.417190 4.565256 6 7 8 9 10 6 C 0.000000 7 H 4.802562 0.000000 8 H 2.162173 5.152009 0.000000 9 H 3.406047 3.195995 2.481676 0.000000 10 C 4.297110 1.109644 4.654042 2.694271 0.000000 11 C 3.781855 3.304328 5.402375 4.724946 3.012361 12 H 2.152975 5.100574 4.304069 4.968422 4.682418 13 H 1.088597 5.871363 2.488900 4.303906 5.385660 14 H 4.072609 4.327257 5.878878 5.461220 3.887301 15 O 4.926061 2.854336 6.229924 4.995389 2.632821 16 S 5.239337 2.432502 6.034229 4.323858 1.838022 17 O 5.167593 3.599394 5.936770 4.486668 2.678472 18 H 4.179177 3.570285 5.858496 5.283383 3.607882 19 H 4.803619 1.773596 4.692489 2.385948 1.105512 11 12 13 14 15 11 C 0.000000 12 H 2.657284 0.000000 13 H 4.640950 2.481574 0.000000 14 H 1.107186 2.553515 4.782741 0.000000 15 O 1.428227 4.060610 5.879327 2.024170 0.000000 16 S 2.712365 4.974346 6.278888 3.246793 1.676220 17 O 3.219898 4.972067 6.124321 3.352031 2.585974 18 H 1.113993 2.885948 4.952308 1.817819 1.994656 19 H 4.060416 5.524715 5.869427 4.855415 3.621518 16 17 18 19 16 S 0.000000 17 O 1.461251 0.000000 18 H 3.495178 4.243513 0.000000 19 H 2.437599 2.969561 4.707642 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 -2.895918 -0.872060 0.148744 2 6 0 -1.674521 -1.430846 -0.221050 3 6 0 -0.533854 -0.619189 -0.379968 4 6 0 -0.634435 0.763529 -0.164914 5 6 0 -1.869326 1.316985 0.218565 6 6 0 -2.994234 0.508434 0.372201 7 1 0 0.900163 -1.179511 -1.874822 8 1 0 -3.773791 -1.505614 0.267842 9 1 0 -1.597960 -2.504464 -0.385438 10 6 0 0.754237 -1.250323 -0.777096 11 6 0 0.517108 1.720384 -0.337790 12 1 0 -1.946263 2.388919 0.401145 13 1 0 -3.946370 0.944643 0.669189 14 1 0 0.604194 2.409568 0.524359 15 8 0 1.814352 1.142358 -0.489030 16 16 0 2.155454 -0.404493 0.059257 17 8 0 1.945957 -0.502446 1.502091 18 1 0 0.398831 2.304788 -1.278781 19 1 0 0.777106 -2.327221 -0.528247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0442237 0.7633554 0.6405734 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 343.7987294484 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000362 0.000101 0.001153 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774742994776E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 0.000888574 -0.000037032 -0.000308082 2 6 0.000621887 0.000276520 0.000198739 3 6 -0.002099696 -0.000504769 0.000957121 4 6 0.003168455 -0.000545249 0.000375784 5 6 -0.000337366 0.000263023 -0.000341863 6 6 -0.000394149 0.000025822 0.000665268 7 1 0.000682965 0.001836801 -0.000024625 8 1 0.000161403 0.000072704 0.000173965 9 1 0.000082682 0.000014687 -0.000158667 10 6 0.002155602 0.001821655 -0.000338455 11 6 -0.002202296 -0.001563438 -0.000858471 12 1 -0.000283999 -0.000102191 -0.000090782 13 1 0.000145367 -0.000055686 0.000232167 14 1 0.000761202 0.000967478 -0.001587729 15 8 -0.000830190 -0.001503673 0.001482464 16 16 -0.002034445 -0.001289139 -0.000958849 17 8 -0.001123421 -0.000498615 0.000382028 18 1 0.000193510 0.000991832 -0.000203089 19 1 0.000443918 -0.000170727 0.000403074 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168455 RMS 0.001005072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011318375 RMS 0.002632284 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 16 DE= -5.83D-04 DEPred=-6.39D-04 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 6.8779D-01 2.5783D-01 Trust test= 9.13D-01 RLast= 8.59D-02 DXMaxT set to 4.09D-01 ITU= 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.01736 0.01815 0.01963 0.02011 Eigenvalues --- 0.02123 0.02153 0.02180 0.02192 0.02307 Eigenvalues --- 0.03198 0.05173 0.06812 0.07728 0.09779 Eigenvalues --- 0.10536 0.12346 0.15922 0.16000 0.16001 Eigenvalues --- 0.16002 0.16393 0.17574 0.19229 0.22001 Eigenvalues --- 0.22596 0.23701 0.24428 0.25145 0.29735 Eigenvalues --- 0.33610 0.33643 0.33663 0.33685 0.35459 Eigenvalues --- 0.36754 0.37310 0.37709 0.39594 0.39841 Eigenvalues --- 0.40721 0.41871 0.42207 0.43971 0.47161 Eigenvalues --- 0.48503 0.51207 0.54470 0.93921 1.09805 Eigenvalues --- 14.54585 RFO step: Lambda=-2.35068101D-04 EMin= 9.68990357D-03 Quartic linear search produced a step of -0.07438. Iteration 1 RMS(Cart)= 0.01193452 RMS(Int)= 0.00010976 Iteration 2 RMS(Cart)= 0.00011944 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00039 -0.00016 0.00032 0.00016 2.63278 R2 2.64923 0.00008 -0.00012 -0.00157 -0.00170 2.64754 R3 2.05819 -0.00023 0.00007 -0.00080 -0.00073 2.05745 R4 2.66255 -0.00128 -0.00045 -0.00154 -0.00199 2.66055 R5 2.05758 -0.00015 -0.00010 0.00007 -0.00004 2.05754 R6 2.65119 -0.00218 -0.00124 0.00485 0.00361 2.65480 R7 2.81260 -0.00009 -0.00016 -0.00261 -0.00277 2.80983 R8 2.65795 -0.00072 -0.00039 0.00052 0.00014 2.65809 R9 2.84811 -0.00538 0.00067 -0.00814 -0.00747 2.84064 R10 2.63397 -0.00042 -0.00006 -0.00034 -0.00041 2.63356 R11 2.05997 -0.00020 -0.00004 -0.00033 -0.00037 2.05960 R12 2.05715 -0.00023 0.00008 -0.00088 -0.00079 2.05636 R13 2.09692 -0.00167 0.00035 -0.00450 -0.00415 2.09277 R14 2.08911 -0.00031 -0.00016 0.00062 0.00046 2.08957 R15 2.09228 0.00174 -0.00053 0.00623 0.00570 2.09798 R16 2.69896 0.00035 0.00062 0.00666 0.00727 2.70623 R17 2.10514 -0.00081 0.00047 -0.00486 -0.00440 2.10074 R18 3.16760 0.00121 0.00024 0.00061 0.00086 3.16845 R19 2.76136 -0.00050 -0.00051 0.00428 0.00377 2.76513 A1 2.09297 0.00058 -0.00018 0.00100 0.00082 2.09379 A2 2.09713 -0.00036 0.00010 -0.00064 -0.00054 2.09659 A3 2.09307 -0.00022 0.00008 -0.00036 -0.00029 2.09279 A4 2.10443 -0.00119 0.00010 -0.00089 -0.00079 2.10364 A5 2.09119 0.00049 0.00011 -0.00018 -0.00007 2.09112 A6 2.08756 0.00070 -0.00021 0.00107 0.00086 2.08842 A7 2.08568 0.00024 0.00011 0.00051 0.00062 2.08629 A8 2.07883 0.00525 -0.00009 0.00262 0.00250 2.08133 A9 2.11867 -0.00548 -0.00002 -0.00310 -0.00315 2.11552 A10 2.08582 0.00192 0.00013 -0.00106 -0.00094 2.08488 A11 2.15719 -0.00876 -0.00047 0.00182 0.00133 2.15851 A12 2.04010 0.00685 0.00033 -0.00061 -0.00031 2.03979 A13 2.10641 -0.00177 0.00005 -0.00058 -0.00053 2.10587 A14 2.08813 0.00111 -0.00014 0.00135 0.00121 2.08935 A15 2.08864 0.00066 0.00009 -0.00077 -0.00068 2.08796 A16 2.09100 0.00020 -0.00020 0.00103 0.00082 2.09183 A17 2.09371 0.00005 0.00002 0.00025 0.00027 2.09398 A18 2.09846 -0.00025 0.00018 -0.00129 -0.00110 2.09736 A19 1.92912 0.00106 -0.00065 0.00294 0.00229 1.93141 A20 1.95079 0.00101 -0.00112 0.00425 0.00313 1.95391 A21 1.85680 -0.00023 0.00000 -0.00083 -0.00082 1.85598 A22 1.94547 0.00015 0.00020 -0.00166 -0.00145 1.94401 A23 2.03665 -0.01132 0.00036 0.00090 0.00126 2.03791 A24 1.92711 0.00446 -0.00060 0.00724 0.00664 1.93375 A25 1.83686 0.00706 -0.00005 -0.00055 -0.00060 1.83626 A26 1.91725 -0.00095 0.00013 -0.00272 -0.00259 1.91466 A27 1.79190 0.00087 -0.00005 -0.00388 -0.00393 1.78796 A28 2.12196 -0.00476 0.00075 0.00306 0.00381 2.12576 A29 1.93442 0.00279 -0.00223 0.01451 0.01228 1.94670 D1 -0.00553 -0.00032 0.00001 -0.00168 -0.00168 -0.00721 D2 3.13198 -0.00084 -0.00009 -0.00281 -0.00291 3.12907 D3 3.13958 0.00016 0.00008 0.00033 0.00041 3.13999 D4 -0.00609 -0.00037 -0.00002 -0.00080 -0.00083 -0.00691 D5 0.00395 0.00033 0.00024 -0.00264 -0.00240 0.00155 D6 -3.13278 0.00028 0.00010 -0.00075 -0.00064 -3.13342 D7 -3.14116 -0.00015 0.00017 -0.00465 -0.00448 3.13755 D8 0.00530 -0.00019 0.00004 -0.00276 -0.00272 0.00258 D9 -0.00180 -0.00034 -0.00033 0.00492 0.00459 0.00280 D10 -3.14063 -0.00190 0.00014 -0.00836 -0.00824 3.13431 D11 -3.13932 0.00019 -0.00023 0.00605 0.00583 -3.13350 D12 0.00502 -0.00137 0.00024 -0.00723 -0.00701 -0.00199 D13 0.01060 0.00099 0.00039 -0.00382 -0.00343 0.00716 D14 -3.11744 0.00016 0.00112 -0.01710 -0.01598 -3.13342 D15 -3.13382 0.00260 -0.00008 0.00978 0.00968 -3.12414 D16 0.02133 0.00177 0.00064 -0.00350 -0.00287 0.01846 D17 1.67389 0.00174 -0.00160 0.01915 0.01754 1.69143 D18 -0.39070 0.00069 -0.00048 0.01554 0.01506 -0.37565 D19 -1.46489 0.00014 -0.00113 0.00560 0.00448 -1.46042 D20 2.75370 -0.00091 -0.00001 0.00200 0.00199 2.75569 D21 -0.01227 -0.00098 -0.00015 -0.00046 -0.00061 -0.01288 D22 3.12523 -0.00044 -0.00007 0.00080 0.00073 3.12596 D23 3.11666 -0.00032 -0.00084 0.01196 0.01111 3.12777 D24 -0.02903 0.00022 -0.00076 0.01322 0.01245 -0.01658 D25 -2.31433 0.00345 -0.00067 0.01145 0.01078 -2.30355 D26 -0.20376 0.00452 -0.00029 0.01003 0.00973 -0.19403 D27 1.83273 0.00143 -0.00056 0.01099 0.01044 1.84317 D28 0.84049 0.00267 0.00004 -0.00150 -0.00146 0.83903 D29 2.95107 0.00375 0.00042 -0.00292 -0.00251 2.94855 D30 -1.29563 0.00065 0.00015 -0.00196 -0.00181 -1.29744 D31 0.00498 0.00031 -0.00017 0.00373 0.00356 0.00854 D32 -3.14149 0.00036 -0.00004 0.00184 0.00180 -3.13969 D33 -3.13252 -0.00023 -0.00025 0.00246 0.00221 -3.13031 D34 0.00420 -0.00018 -0.00011 0.00057 0.00046 0.00465 D35 -0.39290 0.00429 0.00216 0.00129 0.00345 -0.38944 D36 1.77418 0.00249 0.00263 -0.00071 0.00192 1.77610 D37 -2.50258 0.00444 0.00274 -0.00548 -0.00274 -2.50531 D38 -1.05329 0.00160 -0.00095 -0.02257 -0.02353 -1.07682 Item Value Threshold Converged? Maximum Force 0.011318 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.075513 0.001800 NO RMS Displacement 0.011984 0.001200 NO Predicted change in Energy=-1.218254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023054 0.091453 0.057327 2 6 0 0.013428 0.083900 1.450481 3 6 0 1.221083 0.064710 2.173941 4 6 0 2.443287 0.056553 1.481276 5 6 0 2.441377 0.076472 0.074817 6 6 0 1.241582 0.088672 -0.634069 7 1 0 1.274233 -0.963583 4.055199 8 1 0 -0.914782 0.104796 -0.495553 9 1 0 -0.934849 0.097910 1.985337 10 6 0 1.177781 0.066521 3.660206 11 6 0 3.784934 0.026003 2.158523 12 1 0 3.387258 0.085036 -0.466577 13 1 0 1.249367 0.102273 -1.722134 14 1 0 4.469582 0.790587 1.735176 15 8 0 3.798718 0.251145 3.572723 16 16 0 2.550887 1.056034 4.351379 17 8 0 2.411516 2.429144 3.865347 18 1 0 4.248017 -0.980886 2.071757 19 1 0 0.218345 0.458794 4.045297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393208 0.000000 3 C 2.432292 1.407904 0.000000 4 C 2.808269 2.430208 1.404860 0.000000 5 C 2.418432 2.790599 2.428080 1.406601 0.000000 6 C 1.401016 2.419450 2.808187 2.433066 1.393620 7 H 4.319900 3.077565 2.144608 3.005403 4.276375 8 H 1.088757 2.156168 3.419024 3.897025 3.404398 9 H 2.152869 1.088804 2.164421 3.415785 3.879361 10 C 3.783484 2.497780 1.486897 2.519789 3.801550 11 C 4.309414 3.837830 2.564189 1.503202 2.479823 12 H 3.404759 3.880444 3.415415 2.164723 1.089896 13 H 2.161120 3.404904 3.896358 3.418971 2.156521 14 H 4.803704 4.520815 3.357403 2.170056 2.716683 15 O 5.161313 4.342845 2.938631 2.499843 3.756092 16 S 5.075356 3.974790 2.737214 3.041058 4.388681 17 O 5.066613 4.133107 3.141423 3.363628 4.461399 18 H 4.801890 4.410385 3.204066 2.163793 2.893047 19 H 4.009612 2.629754 2.159343 3.418533 4.566481 6 7 8 9 10 6 C 0.000000 7 H 4.805991 0.000000 8 H 2.160869 5.161644 0.000000 9 H 3.405617 3.207981 2.480980 0.000000 10 C 4.294806 1.107446 4.653022 2.696178 0.000000 11 C 3.777716 3.298527 5.397931 4.723506 3.008976 12 H 2.152206 5.100092 4.302183 4.969171 4.681075 13 H 1.088177 5.874882 2.487579 4.303040 5.382934 14 H 4.065217 4.320865 5.868376 5.454379 3.881490 15 O 4.925692 2.842776 6.228111 4.994991 2.628888 16 S 5.244499 2.407576 6.033943 4.320476 1.828189 17 O 5.204931 3.583302 5.956870 4.490796 2.673232 18 H 4.183790 3.574596 5.867221 5.294654 3.612004 19 H 4.804214 1.771483 4.693465 2.388206 1.105753 11 12 13 14 15 11 C 0.000000 12 H 2.655707 0.000000 13 H 4.636207 2.479374 0.000000 14 H 1.110204 2.552830 4.774573 0.000000 15 O 1.432075 4.063599 5.878508 2.029195 0.000000 16 S 2.718907 4.985485 6.284200 3.255207 1.676674 17 O 3.251863 5.021203 6.163186 3.384987 2.598776 18 H 1.111665 2.884482 4.955677 1.816726 1.993155 19 H 4.058051 5.526184 5.869699 4.849718 3.617391 16 17 18 19 16 S 0.000000 17 O 1.463244 0.000000 18 H 3.496565 4.268255 0.000000 19 H 2.427166 2.953753 4.712302 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 -2.893783 -0.883010 0.149890 2 6 0 -1.670164 -1.434642 -0.223591 3 6 0 -0.536434 -0.615896 -0.386393 4 6 0 -0.643774 0.767433 -0.166139 5 6 0 -1.881134 1.312010 0.222321 6 6 0 -3.000320 0.495717 0.374853 7 1 0 0.915116 -1.156037 -1.869834 8 1 0 -3.766670 -1.522098 0.272465 9 1 0 -1.587423 -2.508021 -0.386400 10 6 0 0.757510 -1.235844 -0.776569 11 6 0 0.502073 1.727715 -0.322690 12 1 0 -1.965576 2.382557 0.408522 13 1 0 -3.954139 0.925695 0.673981 14 1 0 0.583124 2.407181 0.551558 15 8 0 1.806092 1.156113 -0.476456 16 16 0 2.157246 -0.397256 0.047922 17 8 0 1.978415 -0.529272 1.494184 18 1 0 0.391477 2.325816 -1.253197 19 1 0 0.788249 -2.314621 -0.535765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439281 0.7611489 0.6379433 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 343.6237362806 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004178 -0.001039 -0.001849 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775694998393E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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 0.000425425 -0.000039298 -0.000306638 2 6 0.000393661 -0.000013882 0.000247566 3 6 -0.000216071 0.000769927 0.000092491 4 6 0.000486247 0.000136192 -0.000183133 5 6 -0.000244923 -0.000189141 0.000184588 6 6 -0.000291559 0.000055844 0.000255694 7 1 -0.000144385 -0.000377906 -0.000072035 8 1 -0.000097740 0.000018162 0.000049391 9 1 0.000052323 -0.000057887 -0.000120661 10 6 0.000251146 0.000365371 0.000134755 11 6 0.000121822 0.000271639 0.001934013 12 1 -0.000142906 -0.000063648 -0.000052240 13 1 0.000092631 -0.000037851 -0.000082596 14 1 -0.000006346 0.000155444 -0.000779742 15 8 -0.001318330 -0.001040928 -0.000800924 16 16 0.000771387 0.002709102 -0.000417680 17 8 -0.000436979 -0.002527625 0.000368660 18 1 0.000420844 -0.000003621 -0.000442966 19 1 -0.000116247 -0.000129893 -0.000008542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709102 RMS 0.000666570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002452759 RMS 0.000450601 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 Update second derivatives using D2CorX and points 13 12 14 15 16 17 DE= -9.52D-05 DEPred=-1.22D-04 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 6.8779D-01 1.6024D-01 Trust test= 7.81D-01 RLast= 5.34D-02 DXMaxT set to 4.09D-01 ITU= 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00796 0.01706 0.01832 0.01972 0.02009 Eigenvalues --- 0.02122 0.02154 0.02191 0.02270 0.02480 Eigenvalues --- 0.03190 0.05572 0.06845 0.07733 0.09019 Eigenvalues --- 0.11424 0.13841 0.15969 0.15999 0.16001 Eigenvalues --- 0.16005 0.17034 0.17399 0.18764 0.22000 Eigenvalues --- 0.22673 0.23252 0.24340 0.25005 0.30009 Eigenvalues --- 0.33581 0.33648 0.33675 0.33685 0.34644 Eigenvalues --- 0.36796 0.37320 0.37987 0.39427 0.40250 Eigenvalues --- 0.41198 0.41780 0.42217 0.45327 0.48471 Eigenvalues --- 0.48789 0.51692 0.53772 0.95295 1.09414 Eigenvalues --- 14.07241 RFO step: Lambda=-7.40206216D-05 EMin= 7.96223181D-03 Quartic linear search produced a step of -0.17716. Iteration 1 RMS(Cart)= 0.01081383 RMS(Int)= 0.00006224 Iteration 2 RMS(Cart)= 0.00006759 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63278 0.00006 -0.00003 0.00044 0.00041 2.63319 R2 2.64754 -0.00046 0.00030 -0.00192 -0.00162 2.64591 R3 2.05745 0.00006 0.00013 -0.00036 -0.00023 2.05722 R4 2.66055 -0.00034 0.00035 -0.00173 -0.00138 2.65918 R5 2.05754 -0.00011 0.00001 -0.00034 -0.00033 2.05721 R6 2.65480 0.00000 -0.00064 0.00189 0.00125 2.65605 R7 2.80983 0.00005 0.00049 -0.00142 -0.00093 2.80889 R8 2.65809 -0.00012 -0.00002 -0.00016 -0.00018 2.65791 R9 2.84064 -0.00045 0.00132 -0.00419 -0.00286 2.83777 R10 2.63356 -0.00018 0.00007 -0.00028 -0.00021 2.63335 R11 2.05960 -0.00010 0.00007 -0.00050 -0.00044 2.05917 R12 2.05636 0.00008 0.00014 -0.00034 -0.00020 2.05616 R13 2.09277 0.00031 0.00074 -0.00140 -0.00067 2.09210 R14 2.08957 0.00005 -0.00008 0.00074 0.00066 2.09023 R15 2.09798 0.00040 -0.00101 0.00447 0.00346 2.10145 R16 2.70623 -0.00098 -0.00129 -0.00086 -0.00215 2.70408 R17 2.10074 0.00021 0.00078 -0.00161 -0.00083 2.09991 R18 3.16845 -0.00018 -0.00015 0.00480 0.00465 3.17310 R19 2.76513 -0.00245 -0.00067 -0.00409 -0.00476 2.76037 A1 2.09379 -0.00001 -0.00014 0.00032 0.00018 2.09397 A2 2.09659 -0.00009 0.00010 -0.00076 -0.00067 2.09592 A3 2.09279 0.00010 0.00005 0.00045 0.00050 2.09328 A4 2.10364 0.00017 0.00014 -0.00001 0.00013 2.10377 A5 2.09112 -0.00016 0.00001 -0.00077 -0.00075 2.09037 A6 2.08842 0.00000 -0.00015 0.00078 0.00063 2.08905 A7 2.08629 -0.00018 -0.00011 0.00010 -0.00001 2.08628 A8 2.08133 -0.00001 -0.00044 0.00200 0.00156 2.08288 A9 2.11552 0.00020 0.00056 -0.00206 -0.00151 2.11401 A10 2.08488 -0.00003 0.00017 -0.00081 -0.00065 2.08423 A11 2.15851 -0.00028 -0.00023 0.00039 0.00016 2.15868 A12 2.03979 0.00031 0.00006 0.00042 0.00048 2.04027 A13 2.10587 0.00013 0.00009 0.00025 0.00034 2.10622 A14 2.08935 0.00005 -0.00021 0.00113 0.00091 2.09026 A15 2.08796 -0.00019 0.00012 -0.00138 -0.00126 2.08670 A16 2.09183 -0.00008 -0.00015 0.00017 0.00003 2.09185 A17 2.09398 0.00013 -0.00005 0.00085 0.00080 2.09478 A18 2.09736 -0.00006 0.00020 -0.00101 -0.00082 2.09654 A19 1.93141 -0.00041 -0.00041 -0.00119 -0.00160 1.92981 A20 1.95391 -0.00006 -0.00055 0.00030 -0.00026 1.95366 A21 1.85598 -0.00001 0.00015 -0.00267 -0.00252 1.85346 A22 1.94401 -0.00064 0.00026 -0.00656 -0.00630 1.93771 A23 2.03791 -0.00104 -0.00022 -0.00274 -0.00296 2.03494 A24 1.93375 0.00057 -0.00118 0.00670 0.00553 1.93929 A25 1.83626 0.00102 0.00011 0.00540 0.00550 1.84176 A26 1.91466 -0.00023 0.00046 -0.00295 -0.00249 1.91217 A27 1.78796 0.00041 0.00070 0.00045 0.00115 1.78911 A28 2.12576 -0.00017 -0.00067 0.00107 0.00039 2.12615 A29 1.94670 0.00055 -0.00218 0.00682 0.00464 1.95134 D1 -0.00721 0.00002 0.00030 0.00140 0.00170 -0.00551 D2 3.12907 0.00007 0.00052 0.00273 0.00325 3.13232 D3 3.13999 0.00000 -0.00007 0.00011 0.00004 3.14003 D4 -0.00691 0.00005 0.00015 0.00143 0.00158 -0.00533 D5 0.00155 0.00000 0.00043 -0.00232 -0.00189 -0.00034 D6 -3.13342 -0.00003 0.00011 -0.00360 -0.00349 -3.13691 D7 3.13755 0.00002 0.00079 -0.00103 -0.00023 3.13732 D8 0.00258 -0.00001 0.00048 -0.00231 -0.00183 0.00075 D9 0.00280 -0.00002 -0.00081 0.00173 0.00091 0.00371 D10 3.13431 0.00014 0.00146 0.00639 0.00786 -3.14102 D11 -3.13350 -0.00008 -0.00103 0.00041 -0.00063 -3.13412 D12 -0.00199 0.00009 0.00124 0.00507 0.00632 0.00434 D13 0.00716 0.00001 0.00061 -0.00391 -0.00330 0.00386 D14 -3.13342 -0.00006 0.00283 -0.00588 -0.00305 -3.13647 D15 -3.12414 -0.00016 -0.00171 -0.00869 -0.01040 -3.13454 D16 0.01846 -0.00023 0.00051 -0.01066 -0.01015 0.00832 D17 1.69143 -0.00026 -0.00311 0.01566 0.01255 1.70399 D18 -0.37565 0.00007 -0.00267 0.01961 0.01694 -0.35871 D19 -1.46042 -0.00009 -0.00079 0.02042 0.01963 -1.44079 D20 2.75569 0.00024 -0.00035 0.02437 0.02401 2.77970 D21 -0.01288 0.00000 0.00011 0.00303 0.00314 -0.00975 D22 3.12596 0.00002 -0.00013 0.00428 0.00415 3.13011 D23 3.12777 0.00007 -0.00197 0.00486 0.00290 3.13067 D24 -0.01658 0.00008 -0.00221 0.00611 0.00391 -0.01267 D25 -2.30355 0.00009 -0.00191 0.00071 -0.00120 -2.30475 D26 -0.19403 0.00015 -0.00172 0.00055 -0.00117 -0.19519 D27 1.84317 0.00042 -0.00185 0.00435 0.00251 1.84567 D28 0.83903 0.00001 0.00026 -0.00121 -0.00095 0.83808 D29 2.94855 0.00008 0.00044 -0.00137 -0.00092 2.94764 D30 -1.29744 0.00035 0.00032 0.00243 0.00275 -1.29469 D31 0.00854 -0.00001 -0.00063 0.00010 -0.00053 0.00800 D32 -3.13969 0.00002 -0.00032 0.00139 0.00107 -3.13862 D33 -3.13031 -0.00002 -0.00039 -0.00115 -0.00154 -3.13185 D34 0.00465 0.00001 -0.00008 0.00014 0.00006 0.00471 D35 -0.38944 0.00071 -0.00061 -0.00264 -0.00324 -0.39269 D36 1.77610 -0.00001 -0.00034 -0.00875 -0.00910 1.76700 D37 -2.50531 0.00028 0.00048 -0.00983 -0.00934 -2.51465 D38 -1.07682 0.00209 0.00417 0.01521 0.01938 -1.05744 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.047347 0.001800 NO RMS Displacement 0.010794 0.001200 NO Predicted change in Energy=-4.175135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024744 0.099998 0.059622 2 6 0 0.014796 0.092449 1.452993 3 6 0 1.221493 0.068131 2.176483 4 6 0 2.444469 0.055917 1.483900 5 6 0 2.442138 0.072945 0.077501 6 6 0 1.242498 0.090013 -0.631329 7 1 0 1.289526 -0.971774 4.048750 8 1 0 -0.913179 0.117368 -0.492761 9 1 0 -0.933805 0.109015 1.986844 10 6 0 1.179839 0.059857 3.662279 11 6 0 3.784588 0.023607 2.160729 12 1 0 3.387147 0.074464 -0.465014 13 1 0 1.251204 0.100313 -1.719317 14 1 0 4.467534 0.788314 1.730106 15 8 0 3.794595 0.253050 3.573117 16 16 0 2.546959 1.068441 4.346444 17 8 0 2.395011 2.431074 3.842592 18 1 0 4.251253 -0.981385 2.076847 19 1 0 0.214007 0.433739 4.050668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393427 0.000000 3 C 2.431938 1.407176 0.000000 4 C 2.808128 2.430144 1.405522 0.000000 5 C 2.417612 2.790044 2.428110 1.406504 0.000000 6 C 1.400157 2.419020 2.807976 2.433124 1.393509 7 H 4.319897 3.081471 2.142759 2.994745 4.265064 8 H 1.088636 2.155856 3.418202 3.896764 3.403722 9 H 2.152459 1.088630 2.164011 3.415920 3.878644 10 C 3.783516 2.497865 1.486403 2.518856 3.800552 11 C 4.307774 3.836269 2.563531 1.501686 2.478799 12 H 3.403183 3.879668 3.415788 2.165006 1.089664 13 H 2.160748 3.404749 3.896046 3.418546 2.155836 14 H 4.796111 4.515295 3.354802 2.165597 2.710182 15 O 5.155565 4.336773 2.933537 2.495302 3.752454 16 S 5.067178 3.966922 2.732438 3.038070 4.384732 17 O 5.036163 4.104239 3.120347 3.347722 4.442848 18 H 4.806450 4.414734 3.207936 2.166113 2.895150 19 H 4.009445 2.627562 2.158997 3.421405 4.569551 6 7 8 9 10 6 C 0.000000 7 H 4.799244 0.000000 8 H 2.160299 5.163667 0.000000 9 H 3.404627 3.219125 2.479705 0.000000 10 C 4.294171 1.107092 4.652783 2.697590 0.000000 11 C 3.776536 3.283404 5.396185 4.722369 3.006772 12 H 2.151144 5.086127 4.300630 4.968242 4.680488 13 H 1.088072 5.866979 2.487828 4.302322 5.382221 14 H 4.057691 4.309728 5.860322 5.449938 3.882380 15 O 4.921093 2.828744 6.221970 4.989467 2.623399 16 S 5.238050 2.415003 6.024533 4.313228 1.831486 17 O 5.179269 3.583849 5.923904 4.462822 2.670548 18 H 4.187447 3.558134 5.872095 5.299236 3.609897 19 H 4.805939 1.769806 4.691843 2.383755 1.106105 11 12 13 14 15 11 C 0.000000 12 H 2.656139 0.000000 13 H 4.634510 2.477135 0.000000 14 H 1.112037 2.548602 4.766198 0.000000 15 O 1.430938 4.062562 5.873843 2.033727 0.000000 16 S 2.720432 4.984379 6.277716 3.257653 1.679135 17 O 3.248920 5.009333 6.138044 3.384761 2.602929 18 H 1.111225 2.884883 4.957946 1.816270 1.992784 19 H 4.060681 5.530758 5.871941 4.858315 3.616811 16 17 18 19 16 S 0.000000 17 O 1.460727 0.000000 18 H 3.501067 4.267126 0.000000 19 H 2.435775 2.964697 4.711465 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 -2.887078 -0.884825 0.150341 2 6 0 -1.662981 -1.434282 -0.225589 3 6 0 -0.531349 -0.614138 -0.389653 4 6 0 -0.640214 0.769381 -0.167133 5 6 0 -1.878758 1.311345 0.220858 6 6 0 -2.996161 0.492984 0.374358 7 1 0 0.916285 -1.127878 -1.883588 8 1 0 -3.758207 -1.525941 0.273754 9 1 0 -1.579908 -2.507143 -0.390466 10 6 0 0.761069 -1.228253 -0.792036 11 6 0 0.503556 1.730204 -0.320975 12 1 0 -1.966910 2.381662 0.405300 13 1 0 -3.950599 0.922227 0.672179 14 1 0 0.576970 2.407081 0.558273 15 8 0 1.805800 1.156870 -0.472744 16 16 0 2.155769 -0.397856 0.056254 17 8 0 1.953675 -0.539439 1.495989 18 1 0 0.397037 2.334233 -1.247594 19 1 0 0.788716 -2.312484 -0.574907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0398442 0.7641747 0.6403982 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 343.8014652656 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001739 0.000943 -0.000007 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776073982379E-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 -0.000091740 -0.000054026 -0.000117961 2 6 0.000084891 0.000024032 0.000099379 3 6 0.000285971 0.000197209 -0.000267295 4 6 -0.000642383 -0.000312185 -0.000943498 5 6 -0.000035127 -0.000127326 0.000376675 6 6 -0.000100173 -0.000008041 -0.000142525 7 1 0.000232356 -0.000247030 0.000230710 8 1 -0.000170018 0.000039598 -0.000013872 9 1 -0.000023407 0.000002179 -0.000030950 10 6 0.000105249 0.001018487 0.000555188 11 6 0.000856978 0.001168304 0.001459882 12 1 0.000030155 -0.000004186 -0.000017956 13 1 0.000033855 0.000019236 -0.000177149 14 1 -0.000120429 -0.000263702 0.000067808 15 8 -0.000951279 -0.000185581 0.000124780 16 16 0.000009421 -0.000702952 -0.000820292 17 8 -0.000231975 -0.000455839 -0.000092386 18 1 0.000227485 -0.000194671 -0.000425479 19 1 0.000500168 0.000086492 0.000134942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459882 RMS 0.000432744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004043687 RMS 0.000913175 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 13 12 14 15 16 17 18 DE= -3.79D-05 DEPred=-4.18D-05 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 6.8779D-01 1.5418D-01 Trust test= 9.08D-01 RLast= 5.14D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00798 0.01625 0.01831 0.01972 0.02009 Eigenvalues --- 0.02123 0.02153 0.02190 0.02274 0.02480 Eigenvalues --- 0.03274 0.05592 0.06913 0.07683 0.10088 Eigenvalues --- 0.11274 0.13750 0.15809 0.15999 0.16002 Eigenvalues --- 0.16014 0.16983 0.17644 0.18167 0.22000 Eigenvalues --- 0.22608 0.23366 0.24351 0.24942 0.30413 Eigenvalues --- 0.33647 0.33664 0.33685 0.33713 0.35845 Eigenvalues --- 0.36717 0.37357 0.38051 0.39897 0.40759 Eigenvalues --- 0.41236 0.41738 0.42452 0.46607 0.48487 Eigenvalues --- 0.48555 0.52681 0.55713 0.95211 1.03665 Eigenvalues --- 13.71814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.50019317D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91105 0.08895 Iteration 1 RMS(Cart)= 0.00194863 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00041 -0.00004 0.00034 0.00030 2.63349 R2 2.64591 0.00049 0.00014 -0.00004 0.00010 2.64601 R3 2.05722 0.00015 0.00002 0.00036 0.00038 2.05761 R4 2.65918 -0.00001 0.00012 -0.00002 0.00011 2.65928 R5 2.05721 0.00001 0.00003 -0.00004 -0.00001 2.05721 R6 2.65605 -0.00100 -0.00011 0.00054 0.00043 2.65648 R7 2.80889 0.00089 0.00008 0.00054 0.00063 2.80952 R8 2.65791 -0.00031 0.00002 -0.00012 -0.00010 2.65780 R9 2.83777 -0.00003 0.00025 0.00145 0.00171 2.83948 R10 2.63335 0.00044 0.00002 0.00043 0.00045 2.63380 R11 2.05917 0.00004 0.00004 0.00001 0.00005 2.05921 R12 2.05616 0.00018 0.00002 0.00043 0.00044 2.05660 R13 2.09210 0.00033 0.00006 0.00090 0.00095 2.09306 R14 2.09023 -0.00036 -0.00006 -0.00007 -0.00013 2.09011 R15 2.10145 -0.00028 -0.00031 0.00010 -0.00021 2.10124 R16 2.70408 -0.00100 0.00019 -0.00177 -0.00158 2.70250 R17 2.09991 0.00030 0.00007 0.00047 0.00054 2.10045 R18 3.17310 -0.00082 -0.00041 -0.00092 -0.00133 3.17177 R19 2.76037 -0.00037 0.00042 -0.00037 0.00005 2.76042 A1 2.09397 -0.00001 -0.00002 -0.00034 -0.00036 2.09361 A2 2.09592 -0.00007 0.00006 -0.00036 -0.00030 2.09562 A3 2.09328 0.00008 -0.00004 0.00070 0.00066 2.09394 A4 2.10377 -0.00024 -0.00001 0.00058 0.00057 2.10433 A5 2.09037 0.00008 0.00007 -0.00063 -0.00057 2.08980 A6 2.08905 0.00016 -0.00006 0.00006 0.00000 2.08905 A7 2.08628 0.00007 0.00000 -0.00015 -0.00015 2.08613 A8 2.08288 0.00152 -0.00014 -0.00005 -0.00019 2.08270 A9 2.11401 -0.00159 0.00013 0.00020 0.00034 2.11435 A10 2.08423 0.00072 0.00006 -0.00053 -0.00047 2.08376 A11 2.15868 -0.00336 -0.00001 -0.00036 -0.00038 2.15830 A12 2.04027 0.00264 -0.00004 0.00089 0.00085 2.04112 A13 2.10622 -0.00044 -0.00003 0.00075 0.00072 2.10694 A14 2.09026 0.00022 -0.00008 -0.00016 -0.00024 2.09002 A15 2.08670 0.00022 0.00011 -0.00060 -0.00048 2.08622 A16 2.09185 -0.00010 0.00000 -0.00029 -0.00030 2.09156 A17 2.09478 0.00008 -0.00007 0.00049 0.00042 2.09520 A18 2.09654 0.00002 0.00007 -0.00020 -0.00012 2.09641 A19 1.92981 0.00023 0.00014 -0.00031 -0.00017 1.92964 A20 1.95366 0.00056 0.00002 0.00134 0.00136 1.95502 A21 1.85346 -0.00002 0.00022 0.00017 0.00039 1.85385 A22 1.93771 0.00048 0.00056 -0.00056 0.00000 1.93771 A23 2.03494 -0.00404 0.00026 -0.00012 0.00015 2.03509 A24 1.93929 0.00121 -0.00049 -0.00063 -0.00113 1.93816 A25 1.84176 0.00207 -0.00049 0.00156 0.00107 1.84283 A26 1.91217 -0.00038 0.00022 -0.00175 -0.00153 1.91064 A27 1.78911 0.00077 -0.00010 0.00157 0.00147 1.79058 A28 2.12615 -0.00271 -0.00003 0.00041 0.00037 2.12653 A29 1.95134 0.00014 -0.00041 0.00032 -0.00009 1.95125 D1 -0.00551 -0.00010 -0.00015 0.00053 0.00038 -0.00513 D2 3.13232 -0.00023 -0.00029 0.00070 0.00041 3.13273 D3 3.14003 0.00005 0.00000 0.00082 0.00082 3.14084 D4 -0.00533 -0.00008 -0.00014 0.00099 0.00085 -0.00448 D5 -0.00034 0.00009 0.00017 -0.00058 -0.00041 -0.00075 D6 -3.13691 0.00011 0.00031 -0.00040 -0.00009 -3.13700 D7 3.13732 -0.00006 0.00002 -0.00087 -0.00085 3.13647 D8 0.00075 -0.00004 0.00016 -0.00069 -0.00053 0.00022 D9 0.00371 -0.00008 -0.00008 0.00062 0.00054 0.00424 D10 -3.14102 -0.00049 -0.00070 0.00196 0.00126 -3.13976 D11 -3.13412 0.00005 0.00006 0.00045 0.00051 -3.13362 D12 0.00434 -0.00036 -0.00056 0.00179 0.00123 0.00557 D13 0.00386 0.00026 0.00029 -0.00170 -0.00140 0.00246 D14 -3.13647 -0.00002 0.00027 -0.00137 -0.00110 -3.13757 D15 -3.13454 0.00067 0.00092 -0.00307 -0.00214 -3.13669 D16 0.00832 0.00040 0.00090 -0.00274 -0.00184 0.00648 D17 1.70399 0.00042 -0.00112 0.00197 0.00085 1.70484 D18 -0.35871 -0.00006 -0.00151 0.00111 -0.00040 -0.35910 D19 -1.44079 0.00001 -0.00175 0.00333 0.00159 -1.43920 D20 2.77970 -0.00047 -0.00214 0.00248 0.00034 2.78004 D21 -0.00975 -0.00027 -0.00028 0.00166 0.00138 -0.00836 D22 3.13011 -0.00016 -0.00037 0.00117 0.00080 3.13090 D23 3.13067 -0.00001 -0.00026 0.00136 0.00110 3.13176 D24 -0.01267 0.00010 -0.00035 0.00086 0.00051 -0.01215 D25 -2.30475 0.00119 0.00011 0.00151 0.00162 -2.30313 D26 -0.19519 0.00134 0.00010 0.00307 0.00318 -0.19202 D27 1.84567 0.00049 -0.00022 0.00458 0.00435 1.85003 D28 0.83808 0.00092 0.00008 0.00183 0.00192 0.84000 D29 2.94764 0.00107 0.00008 0.00339 0.00348 2.95111 D30 -1.29469 0.00022 -0.00024 0.00490 0.00465 -1.29003 D31 0.00800 0.00009 0.00005 -0.00052 -0.00047 0.00753 D32 -3.13862 0.00007 -0.00010 -0.00070 -0.00079 -3.13941 D33 -3.13185 -0.00002 0.00014 -0.00002 0.00011 -3.13174 D34 0.00471 -0.00004 -0.00001 -0.00020 -0.00021 0.00450 D35 -0.39269 0.00120 0.00029 -0.00120 -0.00092 -0.39360 D36 1.76700 0.00076 0.00081 -0.00077 0.00004 1.76704 D37 -2.51465 0.00142 0.00083 -0.00148 -0.00065 -2.51531 D38 -1.05744 0.00093 -0.00172 0.00192 0.00020 -1.05724 Item Value Threshold Converged? Maximum Force 0.004044 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.005807 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-8.151746D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024350 0.100106 0.058972 2 6 0 0.014956 0.093704 1.452511 3 6 0 1.221567 0.069301 2.176248 4 6 0 2.444755 0.056476 1.483589 5 6 0 2.441768 0.071276 0.077220 6 6 0 1.242110 0.088399 -0.632051 7 1 0 1.289913 -0.971499 4.048640 8 1 0 -0.914112 0.118325 -0.492865 9 1 0 -0.933723 0.111222 1.986188 10 6 0 1.179349 0.060652 3.662358 11 6 0 3.785422 0.025381 2.161395 12 1 0 3.386672 0.071563 -0.465530 13 1 0 1.251234 0.097707 -1.720279 14 1 0 4.467741 0.790726 1.731195 15 8 0 3.794599 0.252562 3.573306 16 16 0 2.546811 1.065431 4.347511 17 8 0 2.393901 2.428725 3.845665 18 1 0 4.253477 -0.979025 2.074511 19 1 0 0.214032 0.434502 4.051868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393586 0.000000 3 C 2.432517 1.407232 0.000000 4 C 2.808878 2.430283 1.405749 0.000000 5 C 2.417659 2.789506 2.427924 1.406449 0.000000 6 C 1.400210 2.418953 2.808439 2.433784 1.393749 7 H 4.320583 3.082216 2.143312 2.994975 4.264542 8 H 1.088838 2.155983 3.418728 3.897716 3.404283 9 H 2.152252 1.088627 2.164059 3.416096 3.878104 10 C 3.784174 2.498065 1.486735 2.519585 3.800925 11 C 4.309459 3.837135 2.564275 1.502590 2.480181 12 H 3.403106 3.879155 3.415652 2.164832 1.089689 13 H 2.161245 3.405142 3.896743 3.419204 2.156171 14 H 4.797605 4.515618 3.355022 2.166312 2.712528 15 O 5.156410 4.336901 2.933572 2.495485 3.753083 16 S 5.068159 3.966809 2.731836 3.038167 4.385746 17 O 5.037488 4.103522 3.119006 3.348068 4.445338 18 H 4.807539 4.416185 3.209644 2.166316 2.893889 19 H 4.011362 2.629151 2.160197 3.422732 4.570839 6 7 8 9 10 6 C 0.000000 7 H 4.799430 0.000000 8 H 2.160917 5.164370 0.000000 9 H 3.404401 3.220333 2.479142 0.000000 10 C 4.294957 1.107598 4.653148 2.697623 0.000000 11 C 3.778326 3.283752 5.398089 4.723176 3.007616 12 H 2.151083 5.085479 4.301126 4.967726 4.681010 13 H 1.088306 5.867292 2.489115 4.302571 5.383244 14 H 4.059912 4.309823 5.861989 5.450005 3.882773 15 O 4.922110 2.828023 6.222839 4.989583 2.623794 16 S 5.239549 2.412094 6.025301 4.312826 1.830019 17 O 5.182054 3.580713 5.924841 4.461115 2.667678 18 H 4.187266 3.560892 5.873634 5.301271 3.612818 19 H 4.807892 1.770415 4.693323 2.385138 1.106037 11 12 13 14 15 11 C 0.000000 12 H 2.657418 0.000000 13 H 4.636242 2.476929 0.000000 14 H 1.111928 2.551765 4.768529 0.000000 15 O 1.430100 4.063417 5.874923 2.033743 0.000000 16 S 2.719369 4.985830 6.279577 3.257384 1.678430 17 O 3.247947 5.012804 6.141584 3.384500 2.602272 18 H 1.111511 2.882168 4.957141 1.815432 1.993430 19 H 4.061539 5.532112 5.874257 4.858648 3.616986 16 17 18 19 16 S 0.000000 17 O 1.460754 0.000000 18 H 3.501291 4.267056 0.000000 19 H 2.434612 2.961634 4.714352 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 -2.887776 -0.885413 0.149868 2 6 0 -1.662780 -1.434255 -0.224616 3 6 0 -0.531083 -0.614001 -0.388159 4 6 0 -0.640438 0.769751 -0.165892 5 6 0 -1.879993 1.311083 0.219548 6 6 0 -2.997676 0.492602 0.372551 7 1 0 0.917305 -1.126699 -1.882514 8 1 0 -3.758377 -1.527564 0.273413 9 1 0 -1.579393 -2.507199 -0.388773 10 6 0 0.761584 -1.228332 -0.790637 11 6 0 0.504562 1.730788 -0.318085 12 1 0 -1.968963 2.381511 0.403097 13 1 0 -3.952584 0.922194 0.669216 14 1 0 0.577735 2.406627 0.561841 15 8 0 1.805713 1.157517 -0.471556 16 16 0 2.155930 -0.397384 0.054521 17 8 0 1.954797 -0.541125 1.494203 18 1 0 0.396353 2.337375 -1.243179 19 1 0 0.790558 -2.312574 -0.574078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409973 0.7640399 0.6400513 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 343.7935300653 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 0.000003 -0.000063 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776193410015E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023741 -0.000017113 -0.000090967 2 6 0.000126475 0.000011678 0.000100299 3 6 0.000216740 0.000176977 -0.000241825 4 6 -0.000521927 -0.000341984 -0.000637996 5 6 -0.000003163 -0.000054317 0.000339393 6 6 -0.000091182 -0.000001019 -0.000019576 7 1 0.000020107 -0.000183578 0.000074321 8 1 -0.000035762 0.000012571 0.000012831 9 1 -0.000017190 0.000003230 0.000002559 10 6 0.000157347 0.000411608 0.000375080 11 6 0.000470237 0.000891422 0.000593703 12 1 0.000034289 -0.000008006 -0.000009414 13 1 0.000016229 0.000002174 -0.000028786 14 1 -0.000169007 -0.000158823 0.000077217 15 8 -0.000778342 -0.000349865 0.000302811 16 16 0.000075118 -0.000088133 -0.000521165 17 8 -0.000130369 -0.000280593 -0.000047605 18 1 0.000154250 -0.000104246 -0.000293812 19 1 0.000452408 0.000078018 0.000012931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891422 RMS 0.000279002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002559527 RMS 0.000563565 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 13 12 14 15 16 17 18 19 DE= -1.19D-05 DEPred=-8.15D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 6.8779D-01 3.2727D-02 Trust test= 1.47D+00 RLast= 1.09D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00804 0.01251 0.01831 0.01974 0.02010 Eigenvalues --- 0.02123 0.02153 0.02190 0.02265 0.02550 Eigenvalues --- 0.03313 0.05595 0.06929 0.07362 0.09859 Eigenvalues --- 0.11514 0.13118 0.15686 0.16000 0.16002 Eigenvalues --- 0.16010 0.17075 0.17589 0.17714 0.22000 Eigenvalues --- 0.22623 0.23656 0.24466 0.24820 0.31211 Eigenvalues --- 0.33618 0.33649 0.33685 0.33743 0.34953 Eigenvalues --- 0.36523 0.37438 0.38308 0.39667 0.40355 Eigenvalues --- 0.41269 0.41508 0.42159 0.46352 0.47849 Eigenvalues --- 0.48604 0.51873 0.54467 0.96260 1.15346 Eigenvalues --- 10.64642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.17819524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95767 -0.86378 -0.09389 Iteration 1 RMS(Cart)= 0.00395988 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63349 0.00021 0.00033 0.00007 0.00040 2.63389 R2 2.64601 0.00021 -0.00006 -0.00040 -0.00046 2.64556 R3 2.05761 0.00002 0.00034 -0.00006 0.00028 2.05789 R4 2.65928 -0.00017 -0.00003 -0.00051 -0.00054 2.65874 R5 2.05721 0.00002 -0.00004 0.00009 0.00006 2.05726 R6 2.65648 -0.00091 0.00053 -0.00021 0.00032 2.65680 R7 2.80952 0.00044 0.00051 0.00000 0.00051 2.81003 R8 2.65780 -0.00041 -0.00012 -0.00100 -0.00112 2.65669 R9 2.83948 -0.00029 0.00137 0.00047 0.00184 2.84132 R10 2.63380 0.00017 0.00041 -0.00005 0.00036 2.63417 R11 2.05921 0.00003 0.00000 0.00012 0.00012 2.05934 R12 2.05660 0.00003 0.00041 -0.00007 0.00034 2.05694 R13 2.09306 0.00020 0.00085 0.00058 0.00143 2.09448 R14 2.09011 -0.00036 -0.00006 -0.00043 -0.00049 2.08962 R15 2.10124 -0.00024 0.00013 -0.00051 -0.00038 2.10086 R16 2.70250 -0.00038 -0.00172 0.00012 -0.00159 2.70090 R17 2.10045 0.00018 0.00044 0.00016 0.00060 2.10105 R18 3.17177 -0.00040 -0.00084 -0.00174 -0.00258 3.16919 R19 2.76042 -0.00023 -0.00040 0.00012 -0.00028 2.76015 A1 2.09361 0.00001 -0.00033 -0.00004 -0.00036 2.09325 A2 2.09562 -0.00004 -0.00035 -0.00021 -0.00057 2.09506 A3 2.09394 0.00002 0.00068 0.00025 0.00093 2.09487 A4 2.10433 -0.00024 0.00055 -0.00009 0.00046 2.10479 A5 2.08980 0.00011 -0.00061 -0.00005 -0.00066 2.08914 A6 2.08905 0.00013 0.00006 0.00014 0.00020 2.08925 A7 2.08613 0.00007 -0.00014 -0.00004 -0.00019 2.08595 A8 2.08270 0.00104 -0.00003 0.00008 0.00004 2.08274 A9 2.11435 -0.00111 0.00018 -0.00004 0.00014 2.11449 A10 2.08376 0.00058 -0.00051 0.00022 -0.00030 2.08346 A11 2.15830 -0.00228 -0.00035 -0.00033 -0.00068 2.15762 A12 2.04112 0.00170 0.00086 0.00011 0.00098 2.04210 A13 2.10694 -0.00038 0.00072 -0.00002 0.00070 2.10764 A14 2.09002 0.00018 -0.00014 0.00002 -0.00012 2.08991 A15 2.08622 0.00020 -0.00058 0.00000 -0.00058 2.08564 A16 2.09156 -0.00005 -0.00028 -0.00003 -0.00031 2.09125 A17 2.09520 0.00004 0.00048 0.00023 0.00070 2.09590 A18 2.09641 0.00001 -0.00020 -0.00020 -0.00040 2.09602 A19 1.92964 0.00002 -0.00031 -0.00108 -0.00139 1.92825 A20 1.95502 0.00031 0.00128 -0.00057 0.00071 1.95573 A21 1.85385 0.00001 0.00014 -0.00040 -0.00027 1.85358 A22 1.93771 0.00041 -0.00059 0.00005 -0.00053 1.93718 A23 2.03509 -0.00256 -0.00014 0.00009 -0.00005 2.03504 A24 1.93816 0.00063 -0.00056 -0.00095 -0.00151 1.93665 A25 1.84283 0.00115 0.00155 0.00065 0.00220 1.84503 A26 1.91064 -0.00022 -0.00170 -0.00045 -0.00216 1.90848 A27 1.79058 0.00066 0.00152 0.00066 0.00218 1.79276 A28 2.12653 -0.00168 0.00040 -0.00023 0.00016 2.12669 A29 1.95125 0.00007 0.00035 0.00119 0.00154 1.95279 D1 -0.00513 -0.00005 0.00052 -0.00006 0.00047 -0.00466 D2 3.13273 -0.00009 0.00070 0.00015 0.00085 3.13358 D3 3.14084 0.00001 0.00078 0.00007 0.00085 -3.14149 D4 -0.00448 -0.00003 0.00096 0.00028 0.00124 -0.00325 D5 -0.00075 0.00003 -0.00057 -0.00072 -0.00130 -0.00205 D6 -3.13700 0.00005 -0.00041 -0.00033 -0.00075 -3.13774 D7 3.13647 -0.00003 -0.00084 -0.00085 -0.00169 3.13478 D8 0.00022 -0.00001 -0.00068 -0.00046 -0.00114 -0.00091 D9 0.00424 -0.00001 0.00060 0.00123 0.00183 0.00607 D10 -3.13976 -0.00018 0.00195 0.00055 0.00250 -3.13726 D11 -3.13362 0.00003 0.00042 0.00102 0.00145 -3.13217 D12 0.00557 -0.00014 0.00177 0.00034 0.00212 0.00768 D13 0.00246 0.00009 -0.00166 -0.00161 -0.00327 -0.00081 D14 -3.13757 -0.00011 -0.00134 -0.00350 -0.00484 3.14078 D15 -3.13669 0.00026 -0.00303 -0.00092 -0.00395 -3.14063 D16 0.00648 0.00007 -0.00271 -0.00281 -0.00552 0.00096 D17 1.70484 0.00008 0.00199 -0.00092 0.00108 1.70591 D18 -0.35910 -0.00014 0.00121 0.00066 0.00187 -0.35723 D19 -1.43920 -0.00009 0.00336 -0.00161 0.00175 -1.43745 D20 2.78004 -0.00032 0.00258 -0.00003 0.00255 2.78259 D21 -0.00836 -0.00011 0.00162 0.00085 0.00247 -0.00589 D22 3.13090 -0.00008 0.00115 0.00069 0.00184 3.13275 D23 3.13176 0.00007 0.00132 0.00261 0.00394 3.13570 D24 -0.01215 0.00010 0.00086 0.00246 0.00331 -0.00884 D25 -2.30313 0.00065 0.00144 0.00504 0.00648 -2.29665 D26 -0.19202 0.00062 0.00293 0.00603 0.00896 -0.18305 D27 1.85003 0.00021 0.00441 0.00624 0.01064 1.86067 D28 0.84000 0.00046 0.00175 0.00319 0.00494 0.84494 D29 2.95111 0.00043 0.00324 0.00418 0.00743 2.95854 D30 -1.29003 0.00002 0.00471 0.00439 0.00910 -1.28093 D31 0.00753 0.00005 -0.00050 0.00032 -0.00018 0.00736 D32 -3.13941 0.00003 -0.00066 -0.00007 -0.00073 -3.14014 D33 -3.13174 0.00002 -0.00004 0.00048 0.00045 -3.13129 D34 0.00450 0.00000 -0.00020 0.00009 -0.00010 0.00440 D35 -0.39360 0.00041 -0.00118 -0.00630 -0.00748 -0.40109 D36 1.76704 0.00014 -0.00082 -0.00565 -0.00648 1.76056 D37 -2.51531 0.00060 -0.00150 -0.00564 -0.00714 -2.52245 D38 -1.05724 0.00053 0.00201 0.00313 0.00514 -1.05210 Item Value Threshold Converged? Maximum Force 0.002560 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.013581 0.001800 NO RMS Displacement 0.003963 0.001200 NO Predicted change in Energy=-8.723643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024247 0.101413 0.058563 2 6 0 0.015410 0.096875 1.452325 3 6 0 1.221678 0.070494 2.176011 4 6 0 2.444922 0.055998 1.483140 5 6 0 2.441330 0.067140 0.077330 6 6 0 1.241723 0.085247 -0.632381 7 1 0 1.290002 -0.973006 4.046683 8 1 0 -0.914821 0.122006 -0.492456 9 1 0 -0.933388 0.117064 1.985755 10 6 0 1.179365 0.060687 3.662382 11 6 0 3.786123 0.028768 2.162212 12 1 0 3.386111 0.064377 -0.465759 13 1 0 1.251573 0.092371 -1.720799 14 1 0 4.465255 0.797503 1.733537 15 8 0 3.793129 0.250197 3.574195 16 16 0 2.546990 1.062366 4.348830 17 8 0 2.392184 2.425982 3.848872 18 1 0 4.258749 -0.973301 2.069257 19 1 0 0.214238 0.433353 4.052757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393797 0.000000 3 C 2.432773 1.406947 0.000000 4 C 2.809118 2.430050 1.405918 0.000000 5 C 2.417398 2.788652 2.427349 1.405858 0.000000 6 C 1.399968 2.418672 2.808502 2.433920 1.393942 7 H 4.319909 3.082195 2.143122 2.994068 4.261833 8 H 1.088988 2.155953 3.418772 3.898103 3.404617 9 H 2.152064 1.088657 2.163950 3.416040 3.877279 10 C 3.784636 2.498090 1.487005 2.520070 3.800683 11 C 4.310723 3.837559 2.564822 1.503564 2.481265 12 H 3.402707 3.878366 3.415224 2.164281 1.089755 13 H 2.161606 3.405412 3.896986 3.419156 2.156253 14 H 4.797148 4.513433 3.353374 2.166627 2.715275 15 O 5.156187 4.335550 2.932502 2.495573 3.753522 16 S 5.068930 3.966209 2.731557 3.038976 4.387180 17 O 5.037578 4.100882 3.117190 3.349074 4.448716 18 H 4.809252 4.419480 3.213208 2.166324 2.890208 19 H 4.012464 2.629638 2.160736 3.423636 4.571440 6 7 8 9 10 6 C 0.000000 7 H 4.797486 0.000000 8 H 2.161391 5.163727 0.000000 9 H 3.403932 3.221668 2.478285 0.000000 10 C 4.295286 1.108354 4.653177 2.697774 0.000000 11 C 3.779804 3.284113 5.399522 4.723634 3.007776 12 H 2.150953 5.082516 4.301401 4.966967 4.680949 13 H 1.088486 5.865182 2.490576 4.302698 5.383759 14 H 4.061531 4.309011 5.861447 5.447197 3.880775 15 O 4.922617 2.825794 6.222449 4.988068 2.622108 16 S 5.241273 2.411234 6.025485 4.311699 1.828926 17 O 5.185000 3.578694 5.923826 4.456651 2.664645 18 H 4.185907 3.567026 5.876045 5.306049 3.617981 19 H 4.809098 1.770636 4.693684 2.385284 1.105778 11 12 13 14 15 11 C 0.000000 12 H 2.658479 0.000000 13 H 4.637431 2.476320 0.000000 14 H 1.111727 2.557132 4.770471 0.000000 15 O 1.429256 4.064654 5.875489 2.034532 0.000000 16 S 2.717550 4.988023 6.281671 3.254175 1.677063 17 O 3.245693 5.018078 6.145565 3.379972 2.602333 18 H 1.111826 2.874817 4.954118 1.814139 1.994640 19 H 4.061554 5.532984 5.875907 4.856185 3.615388 16 17 18 19 16 S 0.000000 17 O 1.460607 0.000000 18 H 3.502930 4.266875 0.000000 19 H 2.434143 2.958985 4.719219 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 -2.887796 -0.886541 0.150073 2 6 0 -1.661586 -1.434399 -0.222662 3 6 0 -0.530760 -0.613553 -0.386813 4 6 0 -0.641277 0.770315 -0.164776 5 6 0 -1.881778 1.310564 0.216964 6 6 0 -2.999363 0.491578 0.369741 7 1 0 0.916338 -1.123176 -1.883196 8 1 0 -3.757201 -1.530365 0.274651 9 1 0 -1.577389 -2.507555 -0.385210 10 6 0 0.762248 -1.227009 -0.790528 11 6 0 0.505622 1.731365 -0.312112 12 1 0 -1.972269 2.381244 0.398677 13 1 0 -3.954919 0.921569 0.664395 14 1 0 0.578946 2.402372 0.571240 15 8 0 1.804941 1.157587 -0.471242 16 16 0 2.156429 -0.396262 0.052733 17 8 0 1.955686 -0.544008 1.491915 18 1 0 0.394627 2.344995 -1.232599 19 1 0 0.792119 -2.311442 -0.576389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0429006 0.7640037 0.6398004 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 343.8105369387 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 -0.000004 -0.000146 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776313429109E-01 A.U. after 15 cycles NFock= 14 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 -0.000041282 0.000021302 -0.000050520 2 6 -0.000045212 -0.000063877 0.000074501 3 6 0.000227727 0.000231974 -0.000071450 4 6 -0.000239628 -0.000287985 0.000011188 5 6 0.000214893 0.000011302 -0.000005727 6 6 -0.000072953 0.000010857 -0.000094801 7 1 -0.000071182 0.000060994 -0.000013849 8 1 0.000072741 -0.000017814 0.000006466 9 1 -0.000007421 0.000008732 0.000031049 10 6 0.000087227 -0.000280699 0.000222085 11 6 0.000085531 0.000477562 -0.000371749 12 1 0.000038775 -0.000002272 -0.000013485 13 1 -0.000022843 -0.000012881 0.000074859 14 1 -0.000185746 0.000009253 0.000144842 15 8 -0.000256003 -0.000575154 0.000256276 16 16 -0.000248678 0.000232815 -0.000078253 17 8 0.000011943 0.000030135 -0.000079092 18 1 0.000085900 -0.000000143 -0.000041534 19 1 0.000366213 0.000145898 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575154 RMS 0.000171320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468203 RMS 0.000329711 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 13 12 14 15 16 17 18 19 20 DE= -1.20D-05 DEPred=-8.72D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 6.8779D-01 8.3533D-02 Trust test= 1.38D+00 RLast= 2.78D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00596 0.01012 0.01836 0.01974 0.02009 Eigenvalues --- 0.02124 0.02153 0.02188 0.02266 0.02551 Eigenvalues --- 0.03170 0.05365 0.07042 0.07891 0.09897 Eigenvalues --- 0.11599 0.12920 0.15938 0.16001 0.16006 Eigenvalues --- 0.16033 0.17035 0.17554 0.18961 0.22001 Eigenvalues --- 0.22913 0.23630 0.23991 0.25084 0.31714 Eigenvalues --- 0.33609 0.33649 0.33685 0.34202 0.34518 Eigenvalues --- 0.36617 0.37655 0.38218 0.39535 0.40208 Eigenvalues --- 0.41248 0.41797 0.42178 0.46778 0.48029 Eigenvalues --- 0.48622 0.51984 0.54930 0.96196 1.26537 Eigenvalues --- 9.68632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-4.76894351D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73907 -0.91588 0.19841 -0.02160 Iteration 1 RMS(Cart)= 0.00460530 RMS(Int)= 0.00001495 Iteration 2 RMS(Cart)= 0.00003751 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63389 0.00017 0.00025 0.00040 0.00065 2.63455 R2 2.64556 0.00017 -0.00039 0.00000 -0.00039 2.64517 R3 2.05789 -0.00007 0.00014 -0.00007 0.00007 2.05796 R4 2.65874 -0.00006 -0.00045 -0.00005 -0.00049 2.65825 R5 2.05726 0.00002 0.00004 0.00007 0.00010 2.05736 R6 2.65680 -0.00059 0.00019 0.00037 0.00056 2.65736 R7 2.81003 0.00020 0.00025 -0.00003 0.00021 2.81025 R8 2.65669 -0.00008 -0.00081 0.00024 -0.00057 2.65611 R9 2.84132 -0.00053 0.00100 0.00001 0.00100 2.84233 R10 2.63417 0.00014 0.00018 0.00050 0.00069 2.63486 R11 2.05934 0.00004 0.00007 0.00015 0.00022 2.05956 R12 2.05694 -0.00008 0.00017 -0.00006 0.00011 2.05705 R13 2.09448 -0.00007 0.00087 -0.00003 0.00084 2.09532 R14 2.08962 -0.00027 -0.00033 -0.00035 -0.00068 2.08894 R15 2.10086 -0.00016 -0.00017 -0.00022 -0.00039 2.10047 R16 2.70090 0.00005 -0.00095 0.00030 -0.00064 2.70026 R17 2.10105 0.00004 0.00033 -0.00005 0.00028 2.10133 R18 3.16919 0.00023 -0.00157 -0.00039 -0.00196 3.16723 R19 2.76015 0.00005 -0.00032 0.00054 0.00022 2.76037 A1 2.09325 0.00007 -0.00020 0.00012 -0.00008 2.09316 A2 2.09506 0.00000 -0.00038 -0.00006 -0.00044 2.09462 A3 2.09487 -0.00007 0.00058 -0.00006 0.00052 2.09539 A4 2.10479 -0.00021 0.00024 -0.00007 0.00018 2.10497 A5 2.08914 0.00013 -0.00040 0.00000 -0.00040 2.08874 A6 2.08925 0.00008 0.00016 0.00006 0.00022 2.08947 A7 2.08595 0.00005 -0.00011 -0.00001 -0.00012 2.08583 A8 2.08274 0.00063 0.00010 0.00007 0.00017 2.08291 A9 2.11449 -0.00068 0.00001 -0.00006 -0.00005 2.11445 A10 2.08346 0.00045 -0.00015 0.00016 0.00001 2.08347 A11 2.15762 -0.00137 -0.00043 0.00005 -0.00038 2.15724 A12 2.04210 0.00092 0.00058 -0.00021 0.00037 2.04247 A13 2.10764 -0.00037 0.00040 -0.00024 0.00016 2.10779 A14 2.08991 0.00017 -0.00003 0.00025 0.00023 2.09013 A15 2.08564 0.00019 -0.00037 -0.00001 -0.00038 2.08526 A16 2.09125 0.00000 -0.00018 0.00004 -0.00014 2.09111 A17 2.09590 -0.00002 0.00046 -0.00001 0.00045 2.09635 A18 2.09602 0.00002 -0.00029 -0.00002 -0.00031 2.09571 A19 1.92825 0.00004 -0.00103 0.00028 -0.00075 1.92750 A20 1.95573 0.00021 0.00028 0.00065 0.00093 1.95666 A21 1.85358 0.00002 -0.00032 0.00045 0.00013 1.85371 A22 1.93718 0.00038 -0.00053 -0.00022 -0.00076 1.93642 A23 2.03504 -0.00147 -0.00013 0.00004 -0.00008 2.03496 A24 1.93665 0.00031 -0.00080 0.00053 -0.00026 1.93639 A25 1.84503 0.00046 0.00155 -0.00001 0.00155 1.84658 A26 1.90848 -0.00006 -0.00138 0.00025 -0.00114 1.90734 A27 1.79276 0.00042 0.00137 -0.00061 0.00076 1.79352 A28 2.12669 -0.00099 0.00006 -0.00124 -0.00118 2.12551 A29 1.95279 -0.00015 0.00125 0.00014 0.00139 1.95418 D1 -0.00466 -0.00002 0.00032 0.00015 0.00047 -0.00419 D2 3.13358 -0.00001 0.00063 0.00007 0.00069 3.13428 D3 -3.14149 -0.00002 0.00049 -0.00005 0.00044 -3.14105 D4 -0.00325 -0.00001 0.00080 -0.00014 0.00066 -0.00258 D5 -0.00205 0.00000 -0.00093 -0.00025 -0.00117 -0.00323 D6 -3.13774 0.00000 -0.00061 -0.00069 -0.00130 -3.13904 D7 3.13478 0.00000 -0.00110 -0.00004 -0.00114 3.13363 D8 -0.00091 0.00001 -0.00079 -0.00048 -0.00127 -0.00218 D9 0.00607 0.00002 0.00128 -0.00005 0.00122 0.00730 D10 -3.13726 0.00000 0.00179 0.00112 0.00291 -3.13435 D11 -3.13217 0.00001 0.00097 0.00003 0.00100 -3.13117 D12 0.00768 -0.00001 0.00148 0.00121 0.00269 0.01037 D13 -0.00081 0.00001 -0.00224 0.00004 -0.00219 -0.00301 D14 3.14078 -0.00010 -0.00345 -0.00147 -0.00492 3.13586 D15 -3.14063 0.00002 -0.00276 -0.00115 -0.00391 3.13864 D16 0.00096 -0.00009 -0.00398 -0.00266 -0.00663 -0.00568 D17 1.70591 -0.00006 0.00092 0.00059 0.00150 1.70742 D18 -0.35723 -0.00025 0.00182 -0.00058 0.00124 -0.35599 D19 -1.43745 -0.00008 0.00144 0.00178 0.00322 -1.43423 D20 2.78259 -0.00026 0.00234 0.00061 0.00295 2.78555 D21 -0.00589 -0.00003 0.00165 -0.00014 0.00151 -0.00438 D22 3.13275 -0.00003 0.00131 0.00034 0.00165 3.13440 D23 3.13570 0.00007 0.00278 0.00127 0.00405 3.13976 D24 -0.00884 0.00007 0.00244 0.00175 0.00419 -0.00465 D25 -2.29665 0.00033 0.00447 0.00637 0.01084 -2.28581 D26 -0.18305 0.00015 0.00604 0.00621 0.01225 -0.17080 D27 1.86067 -0.00006 0.00715 0.00584 0.01299 1.87366 D28 0.84494 0.00022 0.00329 0.00489 0.00818 0.85312 D29 2.95854 0.00005 0.00485 0.00473 0.00958 2.96812 D30 -1.28093 -0.00017 0.00597 0.00436 0.01032 -1.27060 D31 0.00736 0.00002 -0.00006 0.00024 0.00018 0.00754 D32 -3.14014 0.00002 -0.00037 0.00068 0.00031 -3.13983 D33 -3.13129 0.00003 0.00028 -0.00024 0.00004 -3.13125 D34 0.00440 0.00002 -0.00004 0.00020 0.00017 0.00456 D35 -0.40109 -0.00014 -0.00544 -0.00753 -0.01297 -0.41405 D36 1.76056 -0.00027 -0.00499 -0.00779 -0.01278 1.74778 D37 -2.52245 0.00000 -0.00536 -0.00778 -0.01314 -2.53559 D38 -1.05210 0.00010 0.00418 0.00502 0.00920 -1.04290 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.017763 0.001800 NO RMS Displacement 0.004610 0.001200 NO Predicted change in Energy=-6.371027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024131 0.102693 0.058035 2 6 0 0.015335 0.100065 1.452146 3 6 0 1.221217 0.071912 2.175903 4 6 0 2.444721 0.055172 1.482942 5 6 0 2.441168 0.063197 0.077414 6 6 0 1.241408 0.082235 -0.632727 7 1 0 1.290316 -0.974289 4.044915 8 1 0 -0.915172 0.125106 -0.492586 9 1 0 -0.933658 0.122945 1.985230 10 6 0 1.178856 0.060442 3.662373 11 6 0 3.786166 0.032074 2.162863 12 1 0 3.385924 0.057125 -0.465925 13 1 0 1.251790 0.086627 -1.721211 14 1 0 4.460430 0.806903 1.738029 15 8 0 3.790879 0.244554 3.575884 16 16 0 2.547856 1.059704 4.350147 17 8 0 2.393943 2.423489 3.850030 18 1 0 4.265313 -0.966395 2.063027 19 1 0 0.214196 0.431975 4.053964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394142 0.000000 3 C 2.432966 1.406686 0.000000 4 C 2.809247 2.429995 1.406214 0.000000 5 C 2.417437 2.788532 2.427347 1.405555 0.000000 6 C 1.399762 2.418733 2.808722 2.434081 1.394305 7 H 4.319529 3.082574 2.143016 2.992682 4.259331 8 H 1.089026 2.156028 3.418745 3.898266 3.404960 9 H 2.152174 1.088711 2.163896 3.416187 3.877214 10 C 3.785027 2.498090 1.487118 2.520389 3.800707 11 C 4.311403 3.837826 2.565292 1.504095 2.481750 12 H 3.402685 3.878365 3.415470 2.164243 1.089871 13 H 2.161740 3.405759 3.897261 3.419161 2.156437 14 H 4.795731 4.510013 3.350291 2.166392 2.718117 15 O 5.155946 4.334267 2.931368 2.495679 3.754185 16 S 5.070235 3.966481 2.731857 3.039834 4.388697 17 O 5.037988 4.099502 3.115751 3.348823 4.450376 18 H 4.811504 4.424118 3.218283 2.166715 2.886212 19 H 4.013976 2.630431 2.161215 3.424526 4.572565 6 7 8 9 10 6 C 0.000000 7 H 4.795725 0.000000 8 H 2.161554 5.163503 0.000000 9 H 3.403861 3.223707 2.477886 0.000000 10 C 4.295611 1.108797 4.653259 2.698043 0.000000 11 C 3.780692 3.283924 5.400245 4.724040 3.007890 12 H 2.151140 5.079672 4.301717 4.967020 4.681240 13 H 1.088542 5.863040 2.491330 4.302930 5.384142 14 H 4.062971 4.306273 5.859829 5.442894 3.876730 15 O 4.923267 2.821061 6.222028 4.986604 2.619932 16 S 5.243213 2.410747 6.026450 4.311762 1.829130 17 O 5.186996 3.577830 5.923776 4.454538 2.663764 18 H 4.184581 3.574710 5.878772 5.312440 3.624710 19 H 4.810671 1.770790 4.694758 2.385944 1.105418 11 12 13 14 15 11 C 0.000000 12 H 2.659200 0.000000 13 H 4.638110 2.476114 0.000000 14 H 1.111520 2.564009 4.772893 0.000000 15 O 1.428915 4.066367 5.876319 2.035251 0.000000 16 S 2.715446 4.990198 6.283952 3.247308 1.676025 17 O 3.240940 5.021073 6.148509 3.368126 2.602758 18 H 1.111975 2.866446 4.950821 1.813361 1.995049 19 H 4.061423 5.534417 5.877798 4.851251 3.613357 16 17 18 19 16 S 0.000000 17 O 1.460725 0.000000 18 H 3.505090 4.264589 0.000000 19 H 2.434694 2.959563 4.725550 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 -2.888205 -0.886836 0.150498 2 6 0 -1.661038 -1.434775 -0.220252 3 6 0 -0.530654 -0.613892 -0.385018 4 6 0 -0.641804 0.770423 -0.164214 5 6 0 -1.882945 1.310753 0.214202 6 6 0 -3.000811 0.491511 0.366863 7 1 0 0.915462 -1.120687 -1.883160 8 1 0 -3.756989 -1.531414 0.275839 9 1 0 -1.576508 -2.508257 -0.380819 10 6 0 0.762276 -1.226860 -0.790139 11 6 0 0.506905 1.730897 -0.306549 12 1 0 -1.974533 2.381868 0.393483 13 1 0 -3.956977 0.922178 0.658744 14 1 0 0.582509 2.394480 0.581943 15 8 0 1.804302 1.156110 -0.474422 16 16 0 2.157205 -0.395548 0.051768 17 8 0 1.956016 -0.543441 1.490993 18 1 0 0.393763 2.353223 -1.221096 19 1 0 0.793094 -2.311318 -0.578122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0446747 0.7638245 0.6396129 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 343.8199534582 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000002 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776416702664E-01 A.U. after 14 cycles NFock= 13 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 -0.000045094 0.000040066 0.000108253 2 6 -0.000129145 -0.000093562 -0.000082693 3 6 0.000325549 0.000163682 -0.000030169 4 6 -0.000168290 -0.000168151 0.000313209 5 6 0.000166956 0.000008354 -0.000175932 6 6 0.000072373 -0.000012361 -0.000009312 7 1 -0.000152189 0.000200708 -0.000080261 8 1 0.000114401 -0.000031673 -0.000002280 9 1 0.000021866 0.000008707 0.000028415 10 6 0.000277016 -0.000506476 0.000247599 11 6 -0.000080495 0.000210207 -0.000845855 12 1 -0.000010978 0.000018781 0.000027296 13 1 -0.000039755 0.000000774 0.000119398 14 1 -0.000148246 0.000129706 0.000145442 15 8 0.000160270 -0.000721169 0.000078306 16 16 -0.000816649 0.000445124 0.000111697 17 8 0.000139586 0.000040963 -0.000044934 18 1 0.000031734 0.000049652 0.000096735 19 1 0.000281090 0.000216668 -0.000004913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845855 RMS 0.000241154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001709154 RMS 0.000372387 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 13 12 14 15 16 17 18 19 20 21 DE= -1.03D-05 DEPred=-6.37D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 6.8779D-01 1.1566D-01 Trust test= 1.62D+00 RLast= 3.86D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00310 0.00956 0.01833 0.01973 0.02015 Eigenvalues --- 0.02125 0.02153 0.02187 0.02267 0.02521 Eigenvalues --- 0.02977 0.05234 0.06927 0.08107 0.10107 Eigenvalues --- 0.11409 0.13196 0.15975 0.16001 0.16005 Eigenvalues --- 0.16061 0.16947 0.17573 0.19640 0.22002 Eigenvalues --- 0.23065 0.23558 0.24393 0.25316 0.31670 Eigenvalues --- 0.33647 0.33684 0.33704 0.34205 0.35626 Eigenvalues --- 0.36936 0.37657 0.38219 0.39877 0.40233 Eigenvalues --- 0.41315 0.41832 0.42223 0.47289 0.48366 Eigenvalues --- 0.48971 0.54771 0.58477 0.96333 1.30754 Eigenvalues --- 9.21863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-6.21490044D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15886 -0.91639 -0.52494 0.22182 0.06065 Iteration 1 RMS(Cart)= 0.00856963 RMS(Int)= 0.00005660 Iteration 2 RMS(Cart)= 0.00013770 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63455 0.00002 0.00074 0.00000 0.00074 2.63529 R2 2.64517 0.00016 -0.00049 -0.00014 -0.00063 2.64453 R3 2.05796 -0.00010 0.00006 -0.00004 0.00002 2.05798 R4 2.65825 -0.00003 -0.00065 0.00005 -0.00060 2.65765 R5 2.05736 0.00000 0.00015 -0.00007 0.00008 2.05745 R6 2.65736 -0.00067 0.00053 0.00005 0.00057 2.65793 R7 2.81025 0.00015 0.00025 0.00000 0.00025 2.81050 R8 2.65611 -0.00008 -0.00089 -0.00001 -0.00091 2.65521 R9 2.84233 -0.00085 0.00130 0.00004 0.00134 2.84367 R10 2.63486 -0.00005 0.00077 0.00005 0.00082 2.63567 R11 2.05956 -0.00002 0.00030 -0.00015 0.00015 2.05970 R12 2.05705 -0.00012 0.00009 -0.00006 0.00003 2.05707 R13 2.09532 -0.00023 0.00109 -0.00009 0.00100 2.09632 R14 2.08894 -0.00017 -0.00091 -0.00002 -0.00093 2.08801 R15 2.10047 -0.00006 -0.00070 0.00002 -0.00068 2.09979 R16 2.70026 0.00011 -0.00056 -0.00006 -0.00061 2.69964 R17 2.10133 -0.00004 0.00037 0.00004 0.00041 2.10173 R18 3.16723 0.00077 -0.00281 -0.00006 -0.00286 3.16436 R19 2.76037 0.00004 0.00046 -0.00010 0.00037 2.76073 A1 2.09316 0.00010 -0.00009 0.00000 -0.00010 2.09307 A2 2.09462 0.00001 -0.00052 0.00000 -0.00051 2.09411 A3 2.09539 -0.00011 0.00061 0.00000 0.00061 2.09600 A4 2.10497 -0.00024 0.00015 0.00006 0.00020 2.10517 A5 2.08874 0.00016 -0.00042 -0.00011 -0.00053 2.08821 A6 2.08947 0.00008 0.00027 0.00006 0.00032 2.08979 A7 2.08583 0.00002 -0.00014 -0.00009 -0.00023 2.08559 A8 2.08291 0.00062 0.00017 -0.00044 -0.00027 2.08264 A9 2.11445 -0.00064 -0.00003 0.00053 0.00050 2.11495 A10 2.08347 0.00049 0.00011 0.00003 0.00013 2.08360 A11 2.15724 -0.00138 -0.00051 0.00058 0.00006 2.15731 A12 2.04247 0.00089 0.00040 -0.00061 -0.00021 2.04226 A13 2.10779 -0.00041 0.00013 -0.00001 0.00012 2.10791 A14 2.09013 0.00018 0.00024 0.00009 0.00033 2.09046 A15 2.08526 0.00022 -0.00037 -0.00008 -0.00045 2.08481 A16 2.09111 0.00003 -0.00015 0.00002 -0.00014 2.09097 A17 2.09635 -0.00006 0.00052 0.00001 0.00053 2.09688 A18 2.09571 0.00002 -0.00037 -0.00002 -0.00039 2.09531 A19 1.92750 0.00002 -0.00106 -0.00045 -0.00151 1.92599 A20 1.95666 0.00013 0.00088 -0.00008 0.00080 1.95746 A21 1.85371 0.00003 0.00013 0.00017 0.00030 1.85402 A22 1.93642 0.00047 -0.00062 -0.00034 -0.00097 1.93546 A23 2.03496 -0.00171 0.00003 -0.00064 -0.00061 2.03435 A24 1.93639 0.00039 -0.00069 0.00040 -0.00029 1.93610 A25 1.84658 0.00048 0.00169 0.00083 0.00252 1.84910 A26 1.90734 -0.00003 -0.00126 0.00059 -0.00067 1.90667 A27 1.79352 0.00043 0.00092 -0.00077 0.00015 1.79367 A28 2.12551 -0.00112 -0.00146 -0.00100 -0.00246 2.12305 A29 1.95418 -0.00035 0.00173 -0.00081 0.00092 1.95510 D1 -0.00419 -0.00002 0.00045 0.00007 0.00052 -0.00367 D2 3.13428 0.00000 0.00070 -0.00008 0.00061 3.13489 D3 -3.14105 -0.00002 0.00048 0.00008 0.00056 -3.14049 D4 -0.00258 -0.00001 0.00073 -0.00008 0.00065 -0.00193 D5 -0.00323 -0.00001 -0.00144 -0.00019 -0.00163 -0.00486 D6 -3.13904 0.00001 -0.00145 0.00009 -0.00136 -3.14040 D7 3.13363 0.00000 -0.00148 -0.00020 -0.00168 3.13195 D8 -0.00218 0.00002 -0.00148 0.00008 -0.00141 -0.00359 D9 0.00730 0.00002 0.00166 0.00014 0.00179 0.00909 D10 -3.13435 0.00001 0.00315 0.00048 0.00362 -3.13072 D11 -3.13117 0.00001 0.00141 0.00029 0.00170 -3.12947 D12 0.01037 -0.00001 0.00290 0.00063 0.00353 0.01390 D13 -0.00301 0.00000 -0.00274 -0.00022 -0.00296 -0.00597 D14 3.13586 -0.00009 -0.00637 -0.00104 -0.00741 3.12845 D15 3.13864 0.00001 -0.00426 -0.00057 -0.00483 3.13381 D16 -0.00568 -0.00008 -0.00789 -0.00139 -0.00928 -0.01496 D17 1.70742 -0.00013 0.00100 -0.00315 -0.00215 1.70527 D18 -0.35599 -0.00027 0.00097 -0.00302 -0.00205 -0.35804 D19 -1.43423 -0.00015 0.00251 -0.00280 -0.00029 -1.43451 D20 2.78555 -0.00029 0.00249 -0.00267 -0.00018 2.78536 D21 -0.00438 -0.00002 0.00177 0.00010 0.00187 -0.00251 D22 3.13440 -0.00003 0.00188 -0.00021 0.00167 3.13607 D23 3.13976 0.00007 0.00517 0.00087 0.00603 -3.13739 D24 -0.00465 0.00006 0.00528 0.00055 0.00583 0.00118 D25 -2.28581 0.00036 0.01375 0.00719 0.02094 -2.26486 D26 -0.17080 0.00011 0.01554 0.00755 0.02309 -0.14771 D27 1.87366 -0.00020 0.01625 0.00641 0.02265 1.89631 D28 0.85312 0.00027 0.01019 0.00639 0.01659 0.86971 D29 2.96812 0.00002 0.01198 0.00676 0.01874 2.98686 D30 -1.27060 -0.00029 0.01269 0.00561 0.01830 -1.25230 D31 0.00754 0.00002 0.00033 0.00010 0.00044 0.00797 D32 -3.13983 0.00001 0.00034 -0.00017 0.00017 -3.13966 D33 -3.13125 0.00004 0.00022 0.00042 0.00064 -3.13061 D34 0.00456 0.00002 0.00022 0.00015 0.00037 0.00493 D35 -0.41405 -0.00021 -0.01639 -0.00901 -0.02539 -0.43945 D36 1.74778 -0.00037 -0.01584 -0.00923 -0.02507 1.72271 D37 -2.53559 -0.00004 -0.01621 -0.00859 -0.02479 -2.56038 D38 -1.04290 -0.00019 0.01068 0.00457 0.01525 -1.02765 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.034965 0.001800 NO RMS Displacement 0.008605 0.001200 NO Predicted change in Energy=-9.664149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023938 0.102890 0.057130 2 6 0 0.015033 0.103675 1.451634 3 6 0 1.220358 0.073834 2.175635 4 6 0 2.444148 0.054093 1.482641 5 6 0 2.440845 0.057238 0.077573 6 6 0 1.240964 0.076640 -0.633201 7 1 0 1.285188 -0.974998 4.042669 8 1 0 -0.915536 0.127192 -0.493141 9 1 0 -0.934251 0.130490 1.984106 10 6 0 1.177057 0.061416 3.662204 11 6 0 3.786313 0.038274 2.162921 12 1 0 3.385564 0.047247 -0.465928 13 1 0 1.252094 0.077056 -1.721700 14 1 0 4.450934 0.825405 1.746533 15 8 0 3.787376 0.232075 3.578305 16 16 0 2.550699 1.052846 4.353512 17 8 0 2.402863 2.418177 3.855218 18 1 0 4.277218 -0.953327 2.050205 19 1 0 0.214014 0.435309 4.054137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394533 0.000000 3 C 2.433172 1.406370 0.000000 4 C 2.809249 2.429819 1.406518 0.000000 5 C 2.417425 2.788327 2.427288 1.405075 0.000000 6 C 1.399428 2.418714 2.808912 2.434122 1.394737 7 H 4.317072 3.080632 2.142445 2.992651 4.257117 8 H 1.089037 2.156076 3.418663 3.898274 3.405276 9 H 2.152237 1.088754 2.163847 3.416268 3.877049 10 C 3.785229 2.497740 1.487252 2.521124 3.800889 11 C 4.312076 3.838328 2.566233 1.504805 2.481798 12 H 3.402530 3.878235 3.415652 2.164078 1.089948 13 H 2.161775 3.406036 3.897465 3.418965 2.156597 14 H 4.793161 4.503895 3.344489 2.166045 2.723226 15 O 5.155465 4.332411 2.929523 2.495545 3.754841 16 S 5.074035 3.968806 2.733390 3.041506 4.391691 17 O 5.044335 4.103153 3.116932 3.349586 4.454894 18 H 4.814388 4.431903 3.227257 2.167295 2.878330 19 H 4.015307 2.631082 2.161519 3.425115 4.573267 6 7 8 9 10 6 C 0.000000 7 H 4.792876 0.000000 8 H 2.161635 5.160580 0.000000 9 H 3.403639 3.222684 2.477320 0.000000 10 C 4.295907 1.109324 4.652974 2.697852 0.000000 11 C 3.781346 3.288739 5.400922 4.724850 3.009419 12 H 2.151314 5.077796 4.301929 4.966931 4.681792 13 H 1.088556 5.859681 2.492085 4.303017 5.384450 14 H 4.065426 4.305304 5.856845 5.435031 3.869333 15 O 4.923937 2.816665 6.221339 4.984531 2.617236 16 S 5.247446 2.410455 6.030063 4.313896 1.829681 17 O 5.194104 3.577426 5.930313 4.457679 2.663490 18 H 4.180950 3.594806 5.882247 5.323387 3.638577 19 H 4.811902 1.771020 4.695589 2.386724 1.104925 11 12 13 14 15 11 C 0.000000 12 H 2.659235 0.000000 13 H 4.638325 2.475793 0.000000 14 H 1.111159 2.575951 4.777159 0.000000 15 O 1.428590 4.068345 5.877222 2.036600 0.000000 16 S 2.711971 4.993519 6.288620 3.234032 1.674509 17 O 3.231369 5.025865 6.156877 3.343362 2.602422 18 H 1.112190 2.850811 4.943717 1.812811 1.995047 19 H 4.061485 5.535369 5.879306 4.840320 3.610628 16 17 18 19 16 S 0.000000 17 O 1.460918 0.000000 18 H 3.508678 4.258911 0.000000 19 H 2.435380 2.960134 4.738532 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 -2.890060 -0.886379 0.151328 2 6 0 -1.661688 -1.435495 -0.215136 3 6 0 -0.531306 -0.615328 -0.380778 4 6 0 -0.642799 0.769767 -0.163122 5 6 0 -1.884668 1.311292 0.209367 6 6 0 -3.003439 0.492491 0.361708 7 1 0 0.911820 -1.125489 -1.879841 8 1 0 -3.758486 -1.531248 0.277746 9 1 0 -1.577135 -2.509633 -0.371549 10 6 0 0.761267 -1.229495 -0.785712 11 6 0 0.508550 1.729314 -0.297666 12 1 0 -1.977113 2.383068 0.384692 13 1 0 -3.960308 0.924760 0.648935 14 1 0 0.589821 2.379124 0.600006 15 8 0 1.802345 1.152635 -0.483160 16 16 0 2.159038 -0.394482 0.048985 17 8 0 1.961057 -0.537529 1.489340 18 1 0 0.391364 2.366230 -1.201863 19 1 0 0.793072 -2.312944 -0.571268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0486287 0.7630828 0.6389810 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 343.8209396438 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000670 -0.000213 -0.000057 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776567724537E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000102090 0.000056610 0.000299471 2 6 -0.000236694 -0.000139138 -0.000268764 3 6 0.000443389 0.000155970 0.000049739 4 6 0.000005574 0.000009573 0.000742946 5 6 0.000068494 0.000010467 -0.000469905 6 6 0.000284241 -0.000018404 0.000045523 7 1 -0.000226739 0.000379348 -0.000118778 8 1 0.000143004 -0.000050704 -0.000020999 9 1 0.000048008 -0.000002234 0.000034691 10 6 0.000600275 -0.000710300 0.000295131 11 6 -0.000342608 -0.000196012 -0.001266256 12 1 -0.000042093 0.000029154 0.000053907 13 1 -0.000057999 0.000005966 0.000139391 14 1 -0.000078513 0.000282376 0.000121845 15 8 0.000786620 -0.000978629 -0.000260861 16 16 -0.001686341 0.000686364 0.000385518 17 8 0.000248532 0.000032112 -0.000016131 18 1 -0.000009585 0.000135967 0.000233370 19 1 0.000154526 0.000311512 0.000020162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001686341 RMS 0.000414164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408318 RMS 0.000517753 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 13 12 14 15 16 17 18 19 20 21 22 DE= -1.51D-05 DEPred=-9.66D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-02 DXNew= 6.8779D-01 2.1012D-01 Trust test= 1.56D+00 RLast= 7.00D-02 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00174 0.00887 0.01832 0.01972 0.02014 Eigenvalues --- 0.02125 0.02153 0.02186 0.02265 0.02448 Eigenvalues --- 0.02899 0.05181 0.06844 0.07936 0.10298 Eigenvalues --- 0.11306 0.13269 0.15967 0.16001 0.16006 Eigenvalues --- 0.16057 0.16788 0.17576 0.19799 0.22001 Eigenvalues --- 0.22949 0.23624 0.24659 0.25280 0.31525 Eigenvalues --- 0.33647 0.33684 0.33701 0.34122 0.36205 Eigenvalues --- 0.37234 0.37542 0.38183 0.40039 0.40367 Eigenvalues --- 0.41387 0.41929 0.42260 0.47455 0.48468 Eigenvalues --- 0.49330 0.54796 0.73242 0.96226 1.27856 Eigenvalues --- 8.96482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.10613752D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.21340 -4.06276 1.65536 0.69927 -0.50528 Iteration 1 RMS(Cart)= 0.01533321 RMS(Int)= 0.00016836 Iteration 2 RMS(Cart)= 0.00036284 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63529 -0.00009 0.00051 0.00018 0.00068 2.63597 R2 2.64453 0.00026 -0.00054 0.00011 -0.00043 2.64410 R3 2.05798 -0.00011 0.00005 -0.00007 -0.00001 2.05797 R4 2.65765 0.00003 -0.00025 0.00000 -0.00025 2.65740 R5 2.05745 -0.00002 -0.00002 0.00009 0.00006 2.05751 R6 2.65793 -0.00083 0.00039 -0.00015 0.00024 2.65817 R7 2.81050 0.00018 0.00038 0.00022 0.00060 2.81110 R8 2.65521 0.00005 -0.00079 0.00026 -0.00052 2.65468 R9 2.84367 -0.00133 0.00162 -0.00013 0.00149 2.84516 R10 2.63567 -0.00022 0.00070 0.00007 0.00076 2.63643 R11 2.05970 -0.00006 -0.00008 0.00016 0.00008 2.05978 R12 2.05707 -0.00014 0.00002 -0.00005 -0.00003 2.05704 R13 2.09632 -0.00042 0.00086 0.00011 0.00097 2.09729 R14 2.08801 -0.00002 -0.00078 0.00006 -0.00071 2.08730 R15 2.09979 0.00011 -0.00082 -0.00011 -0.00092 2.09886 R16 2.69964 0.00007 -0.00066 0.00007 -0.00059 2.69906 R17 2.10173 -0.00015 0.00054 -0.00009 0.00045 2.10218 R18 3.16436 0.00159 -0.00288 0.00043 -0.00245 3.16191 R19 2.76073 0.00001 0.00048 0.00023 0.00071 2.76145 A1 2.09307 0.00015 -0.00017 0.00008 -0.00009 2.09297 A2 2.09411 0.00002 -0.00037 0.00001 -0.00036 2.09375 A3 2.09600 -0.00017 0.00054 -0.00009 0.00045 2.09645 A4 2.10517 -0.00029 0.00032 0.00001 0.00033 2.10550 A5 2.08821 0.00020 -0.00059 0.00008 -0.00051 2.08771 A6 2.08979 0.00009 0.00027 -0.00009 0.00018 2.08997 A7 2.08559 0.00000 -0.00033 -0.00011 -0.00044 2.08515 A8 2.08264 0.00075 -0.00101 -0.00040 -0.00142 2.08122 A9 2.11495 -0.00075 0.00134 0.00051 0.00186 2.11680 A10 2.08360 0.00059 0.00010 0.00024 0.00034 2.08394 A11 2.15731 -0.00174 0.00079 0.00011 0.00090 2.15820 A12 2.04226 0.00115 -0.00092 -0.00036 -0.00127 2.04099 A13 2.10791 -0.00050 0.00021 -0.00015 0.00006 2.10797 A14 2.09046 0.00022 0.00021 0.00011 0.00033 2.09079 A15 2.08481 0.00028 -0.00042 0.00004 -0.00038 2.08442 A16 2.09097 0.00005 -0.00014 -0.00006 -0.00020 2.09077 A17 2.09688 -0.00008 0.00042 0.00005 0.00047 2.09735 A18 2.09531 0.00003 -0.00029 0.00002 -0.00026 2.09505 A19 1.92599 0.00008 -0.00177 -0.00025 -0.00202 1.92397 A20 1.95746 0.00006 0.00060 -0.00066 -0.00005 1.95741 A21 1.85402 0.00003 0.00068 -0.00023 0.00045 1.85447 A22 1.93546 0.00058 -0.00063 -0.00053 -0.00117 1.93429 A23 2.03435 -0.00241 -0.00112 -0.00040 -0.00152 2.03283 A24 1.93610 0.00068 -0.00042 0.00074 0.00032 1.93642 A25 1.84910 0.00074 0.00284 0.00014 0.00298 1.85208 A26 1.90667 -0.00004 0.00026 0.00035 0.00061 1.90728 A27 1.79367 0.00050 -0.00075 -0.00026 -0.00101 1.79266 A28 2.12305 -0.00151 -0.00310 -0.00139 -0.00449 2.11856 A29 1.95510 -0.00053 -0.00088 -0.00069 -0.00156 1.95354 D1 -0.00367 -0.00003 0.00038 -0.00003 0.00035 -0.00333 D2 3.13489 -0.00002 0.00012 0.00052 0.00064 3.13553 D3 -3.14049 -0.00003 0.00067 -0.00060 0.00007 -3.14042 D4 -0.00193 -0.00002 0.00041 -0.00005 0.00037 -0.00156 D5 -0.00486 0.00001 -0.00140 0.00021 -0.00120 -0.00606 D6 -3.14040 0.00002 -0.00052 -0.00103 -0.00155 3.14123 D7 3.13195 0.00001 -0.00170 0.00078 -0.00092 3.13103 D8 -0.00359 0.00002 -0.00082 -0.00046 -0.00128 -0.00487 D9 0.00909 0.00000 0.00162 -0.00033 0.00129 0.01038 D10 -3.13072 -0.00004 0.00279 0.00150 0.00428 -3.12644 D11 -3.12947 0.00000 0.00188 -0.00089 0.00099 -3.12847 D12 0.01390 -0.00005 0.00305 0.00095 0.00399 0.01789 D13 -0.00597 0.00003 -0.00257 0.00052 -0.00205 -0.00802 D14 3.12845 -0.00005 -0.00694 -0.00023 -0.00717 3.12127 D15 3.13381 0.00008 -0.00376 -0.00135 -0.00512 3.12869 D16 -0.01496 -0.00001 -0.00813 -0.00210 -0.01024 -0.02520 D17 1.70527 -0.00017 -0.00731 -0.00565 -0.01296 1.69231 D18 -0.35804 -0.00030 -0.00738 -0.00478 -0.01216 -0.37020 D19 -1.43451 -0.00022 -0.00612 -0.00378 -0.00990 -1.44442 D20 2.78536 -0.00035 -0.00619 -0.00291 -0.00910 2.77626 D21 -0.00251 -0.00005 0.00157 -0.00035 0.00122 -0.00129 D22 3.13607 -0.00005 0.00069 0.00079 0.00147 3.13754 D23 -3.13739 0.00004 0.00565 0.00035 0.00600 -3.13140 D24 0.00118 0.00004 0.00477 0.00149 0.00625 0.00743 D25 -2.26486 0.00052 0.02587 0.00922 0.03509 -2.22978 D26 -0.14771 0.00019 0.02833 0.00868 0.03701 -0.11070 D27 1.89631 -0.00029 0.02626 0.00863 0.03489 1.93120 D28 0.86971 0.00043 0.02160 0.00849 0.03009 0.89980 D29 2.98686 0.00010 0.02406 0.00795 0.03201 3.01887 D30 -1.25230 -0.00038 0.02199 0.00790 0.02989 -1.22241 D31 0.00797 0.00003 0.00043 -0.00002 0.00041 0.00838 D32 -3.13966 0.00002 -0.00046 0.00122 0.00076 -3.13890 D33 -3.13061 0.00003 0.00131 -0.00115 0.00016 -3.13046 D34 0.00493 0.00002 0.00042 0.00009 0.00051 0.00545 D35 -0.43945 -0.00006 -0.03124 -0.01011 -0.04135 -0.48080 D36 1.72271 -0.00034 -0.03058 -0.01097 -0.04154 1.68117 D37 -2.56038 0.00010 -0.02952 -0.01063 -0.04016 -2.60054 D38 -1.02765 -0.00041 0.01584 0.00571 0.02154 -1.00610 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.058456 0.001800 NO RMS Displacement 0.015461 0.001200 NO Predicted change in Energy=-7.928613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023458 0.099675 0.055566 2 6 0 0.014354 0.106268 1.450415 3 6 0 1.219171 0.077411 2.175043 4 6 0 2.443091 0.054304 1.482123 5 6 0 2.440299 0.050647 0.077333 6 6 0 1.240392 0.068089 -0.634240 7 1 0 1.267615 -0.973125 4.040704 8 1 0 -0.916084 0.123352 -0.494601 9 1 0 -0.935267 0.136625 1.982166 10 6 0 1.172916 0.065738 3.661846 11 6 0 3.786629 0.048153 2.161589 12 1 0 3.385054 0.036623 -0.466097 13 1 0 1.252252 0.062494 -1.722701 14 1 0 4.435093 0.856339 1.761687 15 8 0 3.783085 0.208396 3.580847 16 16 0 2.557192 1.037928 4.361043 17 8 0 2.425866 2.407559 3.868861 18 1 0 4.295839 -0.931705 2.027149 19 1 0 0.213863 0.450763 4.051720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394894 0.000000 3 C 2.433600 1.406237 0.000000 4 C 2.809225 2.429499 1.406645 0.000000 5 C 2.417436 2.788128 2.427397 1.404798 0.000000 6 C 1.399200 2.418763 2.809378 2.434269 1.395140 7 H 4.310470 3.073329 2.141650 2.997280 4.258122 8 H 1.089029 2.156177 3.418834 3.898239 3.405540 9 H 2.152279 1.088788 2.163865 3.416155 3.876883 10 C 3.785189 2.496865 1.487568 2.522829 3.802002 11 C 4.312707 3.839167 2.567660 1.505592 2.481277 12 H 3.402417 3.878078 3.415894 2.164063 1.089989 13 H 2.161840 3.406314 3.897913 3.418927 2.156785 14 H 4.790189 4.494710 3.334628 2.165522 2.732286 15 O 5.155019 4.330416 2.926960 2.494789 3.755339 16 S 5.083036 3.975647 2.737059 3.044456 4.397563 17 O 5.063507 4.118277 3.123255 3.351809 4.464406 18 H 4.817066 4.443098 3.241307 2.168396 2.865279 19 H 4.016063 2.631590 2.161470 3.424830 4.573058 6 7 8 9 10 6 C 0.000000 7 H 4.789569 0.000000 8 H 2.161699 5.151680 0.000000 9 H 3.403493 3.212758 2.476877 0.000000 10 C 4.296616 1.109836 4.652236 2.696440 0.000000 11 C 3.781584 3.304469 5.401529 4.726132 3.013731 12 H 2.151473 5.080787 4.302107 4.966806 4.683408 13 H 1.088541 5.855731 2.492712 4.303112 5.385133 14 H 4.070370 4.309730 5.853477 5.422855 3.857129 15 O 4.924625 2.816922 6.220829 4.982347 2.615319 16 S 5.256177 2.410385 6.039651 4.320726 1.830369 17 O 5.211179 3.577722 5.951977 4.473698 2.663994 18 H 4.173527 3.636793 5.885279 5.339271 3.663301 19 H 4.812320 1.771432 4.696064 2.387935 1.104550 11 12 13 14 15 11 C 0.000000 12 H 2.658219 0.000000 13 H 4.637994 2.475595 0.000000 14 H 1.110671 2.595676 4.785564 0.000000 15 O 1.428280 4.070098 5.878268 2.038207 0.000000 16 S 2.707169 4.998925 6.298118 3.211874 1.673213 17 O 3.214537 5.033214 6.175943 3.299009 2.600253 18 H 1.112426 2.825502 4.930844 1.812998 1.994173 19 H 4.061939 5.535218 5.879876 4.819494 3.608298 16 17 18 19 16 S 0.000000 17 O 1.461294 0.000000 18 H 3.514172 4.247280 0.000000 19 H 2.435495 2.958960 4.761579 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 -2.895132 -0.884307 0.151848 2 6 0 -1.665258 -1.436701 -0.205926 3 6 0 -0.533244 -0.618919 -0.371090 4 6 0 -0.644298 0.767391 -0.160226 5 6 0 -1.887225 1.312409 0.202462 6 6 0 -3.008193 0.495673 0.353422 7 1 0 0.903259 -1.148283 -1.868720 8 1 0 -3.764468 -1.528008 0.277889 9 1 0 -1.581543 -2.511841 -0.356013 10 6 0 0.758468 -1.238246 -0.772052 11 6 0 0.510196 1.725613 -0.285769 12 1 0 -1.979669 2.385292 0.371138 13 1 0 -3.966050 0.931121 0.632378 14 1 0 0.603291 2.353340 0.625759 15 8 0 1.797808 1.146384 -0.501483 16 16 0 2.162944 -0.393204 0.042564 17 8 0 1.975826 -0.520544 1.486223 18 1 0 0.385978 2.383843 -1.173909 19 1 0 0.791149 -2.318394 -0.543486 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0562360 0.7611616 0.6373859 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 343.7856819834 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002191 -0.000639 -0.000059 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776857128499E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 -0.000106641 0.000071054 0.000510687 2 6 -0.000288266 -0.000177135 -0.000494605 3 6 0.000497338 0.000139758 0.000170888 4 6 0.000280870 0.000173091 0.001025490 5 6 -0.000145711 -0.000016927 -0.000694655 6 6 0.000494113 -0.000047698 0.000168315 7 1 -0.000263514 0.000570911 -0.000144762 8 1 0.000162209 -0.000055023 -0.000031408 9 1 0.000069173 -0.000009958 0.000034364 10 6 0.000997280 -0.000778475 0.000317264 11 6 -0.000678264 -0.000568247 -0.001467852 12 1 -0.000063718 0.000046675 0.000081283 13 1 -0.000071404 0.000028840 0.000149313 14 1 0.000042797 0.000425720 -0.000001160 15 8 0.001415793 -0.001351993 -0.000582889 16 16 -0.002615434 0.000948280 0.000552845 17 8 0.000282185 -0.000036151 0.000051865 18 1 -0.000045133 0.000258224 0.000303739 19 1 0.000036325 0.000379055 0.000051277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615434 RMS 0.000604037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003576428 RMS 0.000756492 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 13 14 15 16 17 18 19 20 21 22 23 DE= -2.89D-05 DEPred=-7.93D-06 R= 3.65D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 6.8779D-01 3.4239D-01 Trust test= 3.65D+00 RLast= 1.14D-01 DXMaxT set to 4.09D-01 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00083 0.00782 0.01828 0.01970 0.02018 Eigenvalues --- 0.02125 0.02153 0.02187 0.02266 0.02391 Eigenvalues --- 0.02965 0.05235 0.06762 0.07707 0.10487 Eigenvalues --- 0.11348 0.13290 0.15965 0.16001 0.16006 Eigenvalues --- 0.16037 0.16619 0.17602 0.19930 0.22000 Eigenvalues --- 0.22856 0.23607 0.24846 0.25050 0.31486 Eigenvalues --- 0.33648 0.33685 0.33703 0.34092 0.36429 Eigenvalues --- 0.37343 0.37393 0.38162 0.40048 0.40528 Eigenvalues --- 0.41468 0.41840 0.42266 0.47512 0.48473 Eigenvalues --- 0.49805 0.54791 0.88435 0.94657 1.21900 Eigenvalues --- 9.01702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.24266189D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.50334 -6.89072 3.55292 0.70232 -0.86786 Iteration 1 RMS(Cart)= 0.03405957 RMS(Int)= 0.00079157 Iteration 2 RMS(Cart)= 0.00155556 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 -0.00024 0.00034 -0.00016 0.00018 2.63615 R2 2.64410 0.00033 0.00017 -0.00059 -0.00042 2.64369 R3 2.05797 -0.00013 0.00014 -0.00031 -0.00017 2.05780 R4 2.65740 0.00004 0.00060 -0.00043 0.00017 2.65757 R5 2.05751 -0.00004 0.00001 0.00004 0.00005 2.05756 R6 2.65817 -0.00109 -0.00073 0.00024 -0.00049 2.65768 R7 2.81110 0.00020 0.00172 -0.00037 0.00135 2.81245 R8 2.65468 0.00006 0.00017 -0.00038 -0.00021 2.65447 R9 2.84516 -0.00194 0.00243 -0.00113 0.00130 2.84645 R10 2.63643 -0.00044 0.00033 -0.00003 0.00030 2.63674 R11 2.05978 -0.00010 -0.00008 0.00006 -0.00002 2.05976 R12 2.05704 -0.00015 0.00012 -0.00030 -0.00018 2.05686 R13 2.09729 -0.00061 0.00140 -0.00050 0.00089 2.09818 R14 2.08730 0.00012 0.00013 -0.00019 -0.00006 2.08723 R15 2.09886 0.00034 -0.00132 0.00085 -0.00047 2.09840 R16 2.69906 -0.00003 -0.00147 0.00083 -0.00064 2.69842 R17 2.10218 -0.00028 0.00075 -0.00080 -0.00005 2.10213 R18 3.16191 0.00244 -0.00144 0.00290 0.00145 3.16337 R19 2.76145 -0.00008 0.00105 0.00019 0.00124 2.76268 A1 2.09297 0.00020 -0.00033 0.00016 -0.00017 2.09280 A2 2.09375 0.00001 -0.00008 0.00000 -0.00008 2.09367 A3 2.09645 -0.00021 0.00041 -0.00016 0.00025 2.09670 A4 2.10550 -0.00036 0.00090 -0.00021 0.00069 2.10620 A5 2.08771 0.00025 -0.00063 0.00002 -0.00061 2.08709 A6 2.08997 0.00012 -0.00027 0.00019 -0.00008 2.08989 A7 2.08515 -0.00002 -0.00095 0.00007 -0.00089 2.08426 A8 2.08122 0.00107 -0.00400 -0.00018 -0.00418 2.07705 A9 2.11680 -0.00104 0.00492 0.00011 0.00503 2.12183 A10 2.08394 0.00074 0.00048 0.00006 0.00055 2.08448 A11 2.15820 -0.00248 0.00227 0.00012 0.00239 2.16059 A12 2.04099 0.00173 -0.00283 -0.00022 -0.00304 2.03794 A13 2.10797 -0.00063 0.00042 -0.00029 0.00013 2.10810 A14 2.09079 0.00027 -0.00003 0.00008 0.00005 2.09084 A15 2.08442 0.00035 -0.00039 0.00021 -0.00018 2.08424 A16 2.09077 0.00007 -0.00052 0.00020 -0.00032 2.09045 A17 2.09735 -0.00011 0.00052 -0.00019 0.00033 2.09768 A18 2.09505 0.00004 0.00002 -0.00003 -0.00001 2.09504 A19 1.92397 0.00016 -0.00330 -0.00005 -0.00336 1.92062 A20 1.95741 0.00001 -0.00214 0.00023 -0.00191 1.95549 A21 1.85447 0.00002 0.00035 0.00005 0.00040 1.85487 A22 1.93429 0.00069 -0.00141 -0.00143 -0.00284 1.93145 A23 2.03283 -0.00358 -0.00330 -0.00051 -0.00382 2.02901 A24 1.93642 0.00113 0.00074 0.00184 0.00257 1.93899 A25 1.85208 0.00130 0.00407 0.00138 0.00545 1.85753 A26 1.90728 -0.00013 0.00235 -0.00057 0.00177 1.90905 A27 1.79266 0.00066 -0.00202 -0.00068 -0.00271 1.78995 A28 2.11856 -0.00218 -0.00747 -0.00393 -0.01140 2.10716 A29 1.95354 -0.00051 -0.00704 0.00037 -0.00667 1.94687 D1 -0.00333 -0.00004 -0.00005 0.00116 0.00110 -0.00223 D2 3.13553 -0.00007 0.00102 -0.00053 0.00049 3.13602 D3 -3.14042 -0.00002 -0.00082 0.00154 0.00072 -3.13970 D4 -0.00156 -0.00004 0.00025 -0.00014 0.00011 -0.00146 D5 -0.00606 0.00003 0.00003 -0.00119 -0.00116 -0.00721 D6 3.14123 0.00005 -0.00167 0.00039 -0.00128 3.13995 D7 3.13103 0.00001 0.00079 -0.00157 -0.00078 3.13025 D8 -0.00487 0.00002 -0.00090 0.00000 -0.00090 -0.00577 D9 0.01038 -0.00003 0.00022 -0.00004 0.00019 0.01057 D10 -3.12644 -0.00015 0.00538 0.00039 0.00576 -3.12068 D11 -3.12847 0.00000 -0.00085 0.00165 0.00080 -3.12767 D12 0.01789 -0.00013 0.00431 0.00208 0.00637 0.02427 D13 -0.00802 0.00010 -0.00036 -0.00104 -0.00140 -0.00943 D14 3.12127 -0.00001 -0.00503 -0.00439 -0.00943 3.11185 D15 3.12869 0.00024 -0.00565 -0.00148 -0.00715 3.12155 D16 -0.02520 0.00013 -0.01032 -0.00483 -0.01517 -0.04037 D17 1.69231 -0.00014 -0.03694 0.00001 -0.03692 1.65539 D18 -0.37020 -0.00028 -0.03384 -0.00017 -0.03401 -0.40421 D19 -1.44442 -0.00028 -0.03167 0.00045 -0.03121 -1.47563 D20 2.77626 -0.00041 -0.02857 0.00027 -0.02830 2.74796 D21 -0.00129 -0.00011 0.00034 0.00102 0.00136 0.00007 D22 3.13754 -0.00009 0.00139 -0.00051 0.00088 3.13842 D23 -3.13140 0.00002 0.00466 0.00414 0.00879 -3.12260 D24 0.00743 0.00004 0.00570 0.00261 0.00831 0.01574 D25 -2.22978 0.00078 0.05939 0.01400 0.07339 -2.15638 D26 -0.11070 0.00041 0.06124 0.01431 0.07555 -0.03515 D27 1.93120 -0.00031 0.05689 0.01445 0.07133 2.00254 D28 0.89980 0.00067 0.05486 0.01073 0.06559 0.96539 D29 3.01887 0.00030 0.05671 0.01103 0.06774 3.08662 D30 -1.22241 -0.00042 0.05236 0.01118 0.06353 -1.15888 D31 0.00838 0.00004 -0.00017 0.00010 -0.00007 0.00831 D32 -3.13890 0.00002 0.00153 -0.00148 0.00005 -3.13885 D33 -3.13046 0.00002 -0.00121 0.00162 0.00041 -3.13005 D34 0.00545 0.00001 0.00049 0.00005 0.00053 0.00598 D35 -0.48080 0.00031 -0.06748 -0.01749 -0.08496 -0.56576 D36 1.68117 -0.00019 -0.06835 -0.01861 -0.08697 1.59419 D37 -2.60054 0.00045 -0.06507 -0.01901 -0.08408 -2.68462 D38 -1.00610 -0.00053 0.02981 0.01075 0.04055 -0.96555 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.119490 0.001800 NO RMS Displacement 0.034644 0.001200 NO Predicted change in Energy=-2.407467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022490 0.088959 0.052500 2 6 0 0.012934 0.107103 1.447340 3 6 0 1.217100 0.084602 2.173446 4 6 0 2.440893 0.056337 1.481024 5 6 0 2.439027 0.039544 0.076440 6 6 0 1.239549 0.050669 -0.636299 7 1 0 1.220968 -0.964424 4.038918 8 1 0 -0.916827 0.108502 -0.498035 9 1 0 -0.937198 0.142185 1.977940 10 6 0 1.162977 0.077879 3.660728 11 6 0 3.786677 0.067920 2.157486 12 1 0 3.384108 0.020626 -0.466256 13 1 0 1.252276 0.034841 -1.724553 14 1 0 4.400141 0.919570 1.794999 15 8 0 3.776509 0.155302 3.582716 16 16 0 2.573083 1.003611 4.379180 17 8 0 2.482963 2.382756 3.902595 18 1 0 4.333509 -0.883914 1.977442 19 1 0 0.213643 0.493464 4.042840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394990 0.000000 3 C 2.434240 1.406326 0.000000 4 C 2.808988 2.428723 1.406384 0.000000 5 C 2.417160 2.787446 2.427462 1.404686 0.000000 6 C 1.398979 2.418536 2.810039 2.434402 1.395302 7 H 4.293890 3.053489 2.140200 3.012141 4.265309 8 H 1.088939 2.156140 3.419214 3.897906 3.405368 9 H 2.152012 1.088815 2.163917 3.415522 3.876226 10 C 3.784197 2.494503 1.488282 2.526785 3.804852 11 C 4.312831 3.840179 2.569681 1.506277 2.479460 12 H 3.402095 3.877388 3.415851 2.163984 1.089979 13 H 2.161763 3.406184 3.898476 3.418917 2.156844 14 H 4.784354 4.475327 3.312423 2.163887 2.752066 15 O 5.153589 4.327430 2.922604 2.492143 3.754495 16 S 5.105122 3.994218 2.747459 3.051903 4.411459 17 O 5.112598 4.160278 3.142273 3.358274 4.486874 18 H 4.820453 4.464357 3.269318 2.170829 2.838247 19 H 4.015343 2.631764 2.160724 3.422664 4.570636 6 7 8 9 10 6 C 0.000000 7 H 4.784183 0.000000 8 H 2.161578 5.128867 0.000000 9 H 3.403064 3.182749 2.476288 0.000000 10 C 4.297795 1.110309 4.649929 2.691960 0.000000 11 C 3.780661 3.344904 5.401517 4.727869 3.023845 12 H 2.151499 5.093730 4.301950 4.966140 4.687078 13 H 1.088444 5.849540 2.492946 4.302763 5.386194 14 H 4.081120 4.323396 5.846879 5.396757 3.829963 15 O 4.924144 2.827136 6.219495 4.979408 2.615841 16 S 5.276498 2.411877 6.063655 4.339363 1.833452 17 O 5.252263 3.579780 6.008023 4.519065 2.667080 18 H 4.156642 3.734177 5.888879 5.369658 3.716284 19 H 4.810706 1.772049 4.695285 2.389904 1.104517 11 12 13 14 15 11 C 0.000000 12 H 2.654867 0.000000 13 H 4.636218 2.475524 0.000000 14 H 1.110425 2.636987 4.804066 0.000000 15 O 1.427942 4.070170 5.878211 2.041801 0.000000 16 S 2.698935 5.010216 6.319700 3.165943 1.673982 17 O 3.178607 5.047631 6.220297 3.202881 2.595599 18 H 1.112397 2.773304 4.903354 1.813913 1.991763 19 H 4.062293 5.532393 5.878088 4.770862 3.608335 16 17 18 19 16 S 0.000000 17 O 1.461949 0.000000 18 H 3.525648 4.219226 0.000000 19 H 2.437279 2.956164 4.810025 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 -2.907564 -0.878460 0.151990 2 6 0 -1.675777 -1.438694 -0.186885 3 6 0 -0.538629 -0.627207 -0.348552 4 6 0 -0.647313 0.761262 -0.152955 5 6 0 -1.892163 1.314764 0.189281 6 6 0 -3.018025 0.503861 0.336722 7 1 0 0.882697 -1.211655 -1.838086 8 1 0 -3.780157 -1.517990 0.275971 9 1 0 -1.594712 -2.515761 -0.324267 10 6 0 0.750865 -1.260854 -0.736729 11 6 0 0.512288 1.716216 -0.263679 12 1 0 -1.982500 2.389748 0.345177 13 1 0 -3.977237 0.945979 0.599696 14 1 0 0.632179 2.297534 0.674798 15 8 0 1.785690 1.133808 -0.543440 16 16 0 2.172751 -0.391475 0.027448 17 8 0 2.013788 -0.478117 1.478144 18 1 0 0.374067 2.416702 -1.116698 19 1 0 0.783730 -2.331817 -0.468561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726978 0.7563728 0.6334504 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 343.6618438080 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005571 -0.001669 -0.000071 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777548137852E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167546 0.000070184 0.000638466 2 6 -0.000383192 -0.000121909 -0.000640532 3 6 0.000513431 0.000125345 0.000624195 4 6 0.000612219 0.000246101 0.001155326 5 6 -0.000344753 -0.000004016 -0.000906395 6 6 0.000695281 -0.000048996 0.000199180 7 1 -0.000186097 0.000817697 -0.000143711 8 1 0.000131753 -0.000063779 -0.000052339 9 1 0.000069817 -0.000047647 0.000037106 10 6 0.001962012 -0.000348084 0.000631029 11 6 -0.000896790 -0.000621321 -0.001278152 12 1 -0.000065823 0.000033106 0.000079690 13 1 -0.000073645 0.000031812 0.000109752 14 1 0.000187205 0.000476161 -0.000164497 15 8 0.001735017 -0.001660071 -0.000759578 16 16 -0.004074499 0.000529428 -0.000158486 17 8 0.000231723 -0.000182040 0.000211169 18 1 -0.000077507 0.000314162 0.000323749 19 1 0.000131395 0.000453866 0.000094028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074499 RMS 0.000805782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008636640 RMS 0.001725809 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.91D-05 DEPred=-2.41D-07 R= 2.87D+02 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 6.8779D-01 7.2144D-01 Trust test= 2.87D+02 RLast= 2.40D-01 DXMaxT set to 6.88D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00663 0.01825 0.01969 0.02016 Eigenvalues --- 0.02126 0.02153 0.02187 0.02264 0.02362 Eigenvalues --- 0.03015 0.05358 0.06734 0.07647 0.10418 Eigenvalues --- 0.11442 0.13356 0.15866 0.16001 0.16003 Eigenvalues --- 0.16030 0.16574 0.17701 0.19266 0.22000 Eigenvalues --- 0.22747 0.23540 0.24500 0.25030 0.31391 Eigenvalues --- 0.33648 0.33684 0.33701 0.34059 0.36457 Eigenvalues --- 0.37112 0.37326 0.38073 0.40028 0.40807 Eigenvalues --- 0.41548 0.41727 0.42226 0.47479 0.48481 Eigenvalues --- 0.49750 0.54987 0.81662 0.88817 1.07681 Eigenvalues --- 11.14036 RFO step: Lambda=-3.97595039D-05 EMin= 9.04925798D-04 Quartic linear search produced a step of 0.20260. Iteration 1 RMS(Cart)= 0.01797853 RMS(Int)= 0.00018709 Iteration 2 RMS(Cart)= 0.00030982 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63615 -0.00003 0.00004 -0.00001 0.00003 2.63618 R2 2.64369 0.00083 -0.00008 0.00024 0.00016 2.64384 R3 2.05780 -0.00009 -0.00003 -0.00017 -0.00020 2.05759 R4 2.65757 0.00004 0.00003 0.00059 0.00062 2.65819 R5 2.05756 -0.00004 0.00001 0.00004 0.00005 2.05761 R6 2.65768 -0.00203 -0.00010 -0.00027 -0.00037 2.65731 R7 2.81245 0.00051 0.00027 0.00056 0.00083 2.81328 R8 2.65447 -0.00004 -0.00004 0.00042 0.00037 2.65484 R9 2.84645 -0.00342 0.00026 -0.00002 0.00025 2.84670 R10 2.63674 -0.00042 0.00006 -0.00002 0.00004 2.63678 R11 2.05976 -0.00010 0.00000 -0.00001 -0.00002 2.05974 R12 2.05686 -0.00011 -0.00004 -0.00022 -0.00025 2.05661 R13 2.09818 -0.00083 0.00018 -0.00009 0.00010 2.09828 R14 2.08723 0.00009 -0.00001 0.00041 0.00040 2.08763 R15 2.09840 0.00052 -0.00009 -0.00017 -0.00026 2.09814 R16 2.69842 -0.00077 -0.00013 -0.00036 -0.00049 2.69793 R17 2.10213 -0.00036 -0.00001 -0.00005 -0.00006 2.10207 R18 3.16337 0.00296 0.00029 -0.00016 0.00013 3.16350 R19 2.76268 -0.00025 0.00025 0.00013 0.00038 2.76306 A1 2.09280 0.00035 -0.00003 0.00012 0.00009 2.09289 A2 2.09367 -0.00006 -0.00002 0.00019 0.00018 2.09385 A3 2.09670 -0.00029 0.00005 -0.00031 -0.00026 2.09644 A4 2.10620 -0.00075 0.00014 0.00009 0.00023 2.10643 A5 2.08709 0.00044 -0.00012 0.00004 -0.00009 2.08701 A6 2.08989 0.00030 -0.00002 -0.00013 -0.00014 2.08975 A7 2.08426 -0.00002 -0.00018 -0.00045 -0.00063 2.08363 A8 2.07705 0.00275 -0.00085 -0.00199 -0.00284 2.07421 A9 2.12183 -0.00273 0.00102 0.00243 0.00344 2.12527 A10 2.08448 0.00159 0.00011 0.00056 0.00067 2.08515 A11 2.16059 -0.00625 0.00048 0.00055 0.00103 2.16162 A12 2.03794 0.00465 -0.00062 -0.00111 -0.00173 2.03622 A13 2.10810 -0.00127 0.00003 -0.00029 -0.00026 2.10784 A14 2.09084 0.00060 0.00001 0.00006 0.00006 2.09090 A15 2.08424 0.00067 -0.00004 0.00023 0.00020 2.08444 A16 2.09045 0.00009 -0.00006 -0.00002 -0.00009 2.09037 A17 2.09768 -0.00012 0.00007 -0.00016 -0.00010 2.09758 A18 2.09504 0.00003 0.00000 0.00019 0.00019 2.09522 A19 1.92062 0.00033 -0.00068 -0.00075 -0.00144 1.91918 A20 1.95549 0.00013 -0.00039 -0.00126 -0.00165 1.95384 A21 1.85487 0.00001 0.00008 0.00018 0.00026 1.85513 A22 1.93145 0.00129 -0.00057 -0.00007 -0.00065 1.93081 A23 2.02901 -0.00864 -0.00077 -0.00222 -0.00300 2.02602 A24 1.93899 0.00284 0.00052 0.00115 0.00167 1.94066 A25 1.85753 0.00360 0.00110 0.00062 0.00172 1.85925 A26 1.90905 -0.00049 0.00036 0.00148 0.00183 1.91089 A27 1.78995 0.00163 -0.00055 -0.00082 -0.00136 1.78859 A28 2.10716 -0.00510 -0.00231 -0.00242 -0.00473 2.10243 A29 1.94687 -0.00019 -0.00135 -0.00258 -0.00393 1.94294 D1 -0.00223 -0.00013 0.00022 0.00000 0.00022 -0.00200 D2 3.13602 -0.00024 0.00010 0.00024 0.00034 3.13636 D3 -3.13970 0.00000 0.00015 -0.00046 -0.00031 -3.14001 D4 -0.00146 -0.00011 0.00002 -0.00022 -0.00020 -0.00165 D5 -0.00721 0.00012 -0.00023 0.00045 0.00022 -0.00700 D6 3.13995 0.00013 -0.00026 -0.00027 -0.00053 3.13943 D7 3.13025 -0.00001 -0.00016 0.00092 0.00076 3.13101 D8 -0.00577 0.00000 -0.00018 0.00020 0.00001 -0.00575 D9 0.01057 -0.00010 0.00004 -0.00077 -0.00074 0.00983 D10 -3.12068 -0.00054 0.00117 0.00087 0.00203 -3.11865 D11 -3.12767 0.00001 0.00016 -0.00102 -0.00085 -3.12852 D12 0.02427 -0.00043 0.00129 0.00063 0.00191 0.02618 D13 -0.00943 0.00033 -0.00028 0.00108 0.00079 -0.00863 D14 3.11185 0.00008 -0.00191 0.00076 -0.00115 3.11070 D15 3.12155 0.00081 -0.00145 -0.00064 -0.00210 3.11945 D16 -0.04037 0.00057 -0.00307 -0.00096 -0.00404 -0.04440 D17 1.65539 0.00010 -0.00748 -0.01912 -0.02660 1.62879 D18 -0.40421 -0.00021 -0.00689 -0.01806 -0.02495 -0.42916 D19 -1.47563 -0.00037 -0.00632 -0.01742 -0.02374 -1.49937 D20 2.74796 -0.00068 -0.00573 -0.01636 -0.02209 2.72587 D21 0.00007 -0.00035 0.00028 -0.00063 -0.00036 -0.00028 D22 3.13842 -0.00022 0.00018 0.00003 0.00021 3.13863 D23 -3.12260 0.00001 0.00178 -0.00036 0.00142 -3.12118 D24 0.01574 0.00013 0.00168 0.00031 0.00198 0.01772 D25 -2.15638 0.00190 0.01487 0.01904 0.03391 -2.12248 D26 -0.03515 0.00133 0.01531 0.01816 0.03346 -0.00169 D27 2.00254 -0.00030 0.01445 0.01643 0.03088 2.03342 D28 0.96539 0.00163 0.01329 0.01875 0.03204 0.99743 D29 3.08662 0.00106 0.01372 0.01787 0.03160 3.11821 D30 -1.15888 -0.00057 0.01287 0.01615 0.02902 -1.12986 D31 0.00831 0.00012 -0.00001 -0.00014 -0.00015 0.00815 D32 -3.13885 0.00011 0.00001 0.00058 0.00059 -3.13826 D33 -3.13005 -0.00001 0.00008 -0.00080 -0.00072 -3.13076 D34 0.00598 -0.00002 0.00011 -0.00008 0.00003 0.00601 D35 -0.56576 0.00189 -0.01721 -0.01902 -0.03623 -0.60199 D36 1.59419 0.00051 -0.01762 -0.02014 -0.03776 1.55643 D37 -2.68462 0.00203 -0.01703 -0.01862 -0.03565 -2.72027 D38 -0.96555 -0.00064 0.00822 0.00583 0.01405 -0.95150 Item Value Threshold Converged? Maximum Force 0.008637 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.057193 0.001800 NO RMS Displacement 0.018100 0.001200 NO Predicted change in Energy=-2.839890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022127 0.081682 0.051330 2 6 0 0.012582 0.105531 1.446098 3 6 0 1.216931 0.088470 2.172688 4 6 0 2.440290 0.058965 1.479945 5 6 0 2.438776 0.036480 0.075243 6 6 0 1.239241 0.042771 -0.637502 7 1 0 1.190703 -0.958262 4.038557 8 1 0 -0.917067 0.096749 -0.499345 9 1 0 -0.937673 0.140746 1.976524 10 6 0 1.158257 0.085160 3.660250 11 6 0 3.787173 0.077362 2.154359 12 1 0 3.383963 0.016375 -0.467208 13 1 0 1.251748 0.022013 -1.725543 14 1 0 4.384392 0.948308 1.811552 15 8 0 3.774137 0.130096 3.581007 16 16 0 2.581057 0.983351 4.387834 17 8 0 2.511589 2.368149 3.923733 18 1 0 4.350219 -0.860751 1.953650 19 1 0 0.216373 0.522340 4.037280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395005 0.000000 3 C 2.434699 1.406655 0.000000 4 C 2.808731 2.428391 1.406190 0.000000 5 C 2.417190 2.787549 2.427938 1.404883 0.000000 6 C 1.399061 2.418682 2.810650 2.434412 1.395324 7 H 4.283110 3.039814 2.139580 3.023692 4.272594 8 H 1.088832 2.156171 3.419616 3.897546 3.405211 9 H 2.151994 1.088842 2.164147 3.415248 3.876358 10 C 3.783531 2.493081 1.488723 2.529432 3.807148 11 C 4.312577 3.840567 2.570331 1.506408 2.478420 12 H 3.402218 3.877486 3.416178 2.164194 1.089970 13 H 2.161668 3.406144 3.898952 3.418940 2.156866 14 H 4.783177 4.467275 3.301901 2.163429 2.762539 15 O 5.151557 4.325244 2.919657 2.489712 3.752643 16 S 5.115310 4.002679 2.751096 3.054525 4.417607 17 O 5.140122 4.183676 3.152655 3.362962 4.500317 18 H 4.820725 4.472852 3.281233 2.172119 2.826138 19 H 4.014936 2.632391 2.160108 3.420598 4.568684 6 7 8 9 10 6 C 0.000000 7 H 4.782254 0.000000 8 H 2.161403 5.113540 0.000000 9 H 3.403188 3.160661 2.476346 0.000000 10 C 4.298724 1.110359 4.648584 2.689042 0.000000 11 C 3.779899 3.371109 5.401147 4.728616 3.029681 12 H 2.151633 5.105117 4.301900 4.966269 4.689819 13 H 1.088311 5.847180 2.492570 4.302669 5.386974 14 H 4.087766 4.335229 5.845584 5.385513 3.817153 15 O 4.922310 2.840424 6.217538 4.977513 2.617466 16 S 5.285751 2.413491 6.075151 4.348087 1.833163 17 O 5.275520 3.580912 6.039748 4.544266 2.667015 18 H 4.148325 3.786673 5.888828 5.381944 3.741103 19 H 4.809349 1.772428 4.695400 2.392520 1.104728 11 12 13 14 15 11 C 0.000000 12 H 2.653094 0.000000 13 H 4.635200 2.475839 0.000000 14 H 1.110286 2.657462 4.814822 0.000000 15 O 1.427682 4.068563 5.876529 2.042756 0.000000 16 S 2.695170 5.015090 6.329661 3.144913 1.674053 17 O 3.163148 5.056900 6.245468 3.159850 2.592368 18 H 1.112367 2.750192 4.890425 1.814953 1.990461 19 H 4.061282 5.529922 5.876432 4.744228 3.608286 16 17 18 19 16 S 0.000000 17 O 1.462150 0.000000 18 H 3.529291 4.205661 0.000000 19 H 2.434574 2.947528 4.831474 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 -2.913709 -0.875825 0.150790 2 6 0 -1.680855 -1.439791 -0.177923 3 6 0 -0.540760 -0.631178 -0.336058 4 6 0 -0.648809 0.758177 -0.147933 5 6 0 -1.894752 1.315845 0.184223 6 6 0 -3.022933 0.507583 0.328617 7 1 0 0.870723 -1.251755 -1.819434 8 1 0 -3.788335 -1.512960 0.271795 9 1 0 -1.601052 -2.517615 -0.310227 10 6 0 0.747710 -1.272817 -0.716111 11 6 0 0.512270 1.712100 -0.253723 12 1 0 -1.984035 2.391778 0.333994 13 1 0 -3.983019 0.952414 0.583135 14 1 0 0.646006 2.272265 0.695522 15 8 0 1.778038 1.128433 -0.562654 16 16 0 2.176766 -0.390152 0.018182 17 8 0 2.036033 -0.457123 1.472001 18 1 0 0.367852 2.430018 -1.091038 19 1 0 0.782063 -2.336768 -0.420724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0812599 0.7541426 0.6314045 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 343.6043760718 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002860 -0.000951 -0.000132 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777949213880E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.000098927 0.000063700 0.000735884 2 6 -0.000270890 -0.000097938 -0.000739131 3 6 0.000330327 0.000044963 0.000597355 4 6 0.000744008 0.000198680 0.001020169 5 6 -0.000587630 -0.000030876 -0.000863556 6 6 0.000758654 -0.000060306 0.000320427 7 1 -0.000035502 0.000920554 -0.000091383 8 1 0.000078229 -0.000047772 -0.000059204 9 1 0.000085321 -0.000050181 0.000018760 10 6 0.002037022 -0.000154307 0.000472096 11 6 -0.001022796 -0.000560616 -0.001055640 12 1 -0.000081517 0.000044104 0.000089703 13 1 -0.000062394 0.000048961 0.000047497 14 1 0.000279956 0.000471533 -0.000332799 15 8 0.001918204 -0.001905941 -0.000685862 16 16 -0.004166498 0.000469502 -0.000001287 17 8 0.000139879 -0.000085495 0.000192634 18 1 -0.000086400 0.000368380 0.000256145 19 1 0.000040954 0.000363055 0.000078194 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166498 RMS 0.000827403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008540989 RMS 0.001746349 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 18 19 20 21 22 23 24 25 DE= -4.01D-05 DEPred=-2.84D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.1567D+00 3.3953D-01 Trust test= 1.41D+00 RLast= 1.13D-01 DXMaxT set to 6.88D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 1 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.00633 0.01822 0.01967 0.02017 Eigenvalues --- 0.02127 0.02153 0.02187 0.02264 0.02346 Eigenvalues --- 0.03030 0.05388 0.06767 0.07706 0.10585 Eigenvalues --- 0.11448 0.13405 0.15573 0.16001 0.16002 Eigenvalues --- 0.16026 0.16394 0.17706 0.18887 0.22001 Eigenvalues --- 0.22786 0.23733 0.24403 0.25207 0.31367 Eigenvalues --- 0.33648 0.33685 0.33704 0.33992 0.36232 Eigenvalues --- 0.36513 0.37326 0.37941 0.39958 0.40676 Eigenvalues --- 0.41511 0.41644 0.42262 0.46794 0.48474 Eigenvalues --- 0.50035 0.55326 0.60631 0.92824 1.06468 Eigenvalues --- 6.61606 RFO step: Lambda=-7.02509487D-05 EMin= 1.08567771D-03 Quartic linear search produced a step of 1.61337. Iteration 1 RMS(Cart)= 0.03106129 RMS(Int)= 0.00060093 Iteration 2 RMS(Cart)= 0.00098751 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63618 -0.00016 0.00004 -0.00060 -0.00055 2.63562 R2 2.64384 0.00078 0.00025 -0.00008 0.00017 2.64401 R3 2.05759 -0.00004 -0.00033 -0.00015 -0.00048 2.05712 R4 2.65819 -0.00005 0.00100 -0.00017 0.00084 2.65903 R5 2.05761 -0.00007 0.00008 -0.00014 -0.00006 2.05756 R6 2.65731 -0.00215 -0.00059 -0.00029 -0.00088 2.65643 R7 2.81328 0.00038 0.00134 -0.00014 0.00120 2.81448 R8 2.65484 -0.00011 0.00060 0.00030 0.00090 2.65574 R9 2.84670 -0.00337 0.00040 -0.00218 -0.00178 2.84492 R10 2.63678 -0.00053 0.00007 -0.00067 -0.00060 2.63618 R11 2.05974 -0.00012 -0.00003 -0.00027 -0.00030 2.05945 R12 2.05661 -0.00005 -0.00041 -0.00015 -0.00056 2.05605 R13 2.09828 -0.00090 0.00015 -0.00136 -0.00121 2.09707 R14 2.08763 0.00014 0.00065 0.00065 0.00129 2.08893 R15 2.09814 0.00062 -0.00042 0.00192 0.00150 2.09963 R16 2.69793 -0.00053 -0.00079 0.00168 0.00089 2.69882 R17 2.10207 -0.00040 -0.00009 -0.00136 -0.00145 2.10062 R18 3.16350 0.00316 0.00022 0.00658 0.00679 3.17030 R19 2.76306 -0.00015 0.00061 -0.00005 0.00056 2.76363 A1 2.09289 0.00032 0.00014 0.00011 0.00025 2.09314 A2 2.09385 -0.00007 0.00028 0.00032 0.00061 2.09445 A3 2.09644 -0.00026 -0.00042 -0.00043 -0.00086 2.09558 A4 2.10643 -0.00073 0.00037 -0.00015 0.00023 2.10666 A5 2.08701 0.00042 -0.00014 0.00024 0.00010 2.08711 A6 2.08975 0.00031 -0.00023 -0.00010 -0.00033 2.08941 A7 2.08363 0.00003 -0.00102 0.00017 -0.00085 2.08278 A8 2.07421 0.00291 -0.00458 0.00003 -0.00456 2.06965 A9 2.12527 -0.00294 0.00555 -0.00020 0.00535 2.13062 A10 2.08515 0.00151 0.00108 -0.00013 0.00095 2.08610 A11 2.16162 -0.00638 0.00166 -0.00060 0.00105 2.16267 A12 2.03622 0.00487 -0.00279 0.00072 -0.00207 2.03414 A13 2.10784 -0.00120 -0.00042 -0.00014 -0.00056 2.10728 A14 2.09090 0.00056 0.00010 -0.00013 -0.00002 2.09088 A15 2.08444 0.00064 0.00032 0.00027 0.00059 2.08503 A16 2.09037 0.00007 -0.00014 0.00014 0.00000 2.09037 A17 2.09758 -0.00010 -0.00016 -0.00032 -0.00047 2.09711 A18 2.09522 0.00003 0.00030 0.00017 0.00047 2.09570 A19 1.91918 0.00048 -0.00232 0.00094 -0.00138 1.91780 A20 1.95384 0.00006 -0.00267 -0.00118 -0.00385 1.94999 A21 1.85513 0.00000 0.00041 -0.00044 -0.00004 1.85509 A22 1.93081 0.00113 -0.00104 -0.00109 -0.00213 1.92867 A23 2.02602 -0.00854 -0.00484 -0.00114 -0.00598 2.02004 A24 1.94066 0.00286 0.00269 0.00359 0.00627 1.94693 A25 1.85925 0.00379 0.00277 -0.00026 0.00250 1.86175 A26 1.91089 -0.00055 0.00296 -0.00049 0.00247 1.91336 A27 1.78859 0.00153 -0.00220 -0.00070 -0.00289 1.78570 A28 2.10243 -0.00481 -0.00763 -0.00316 -0.01079 2.09164 A29 1.94294 0.00001 -0.00634 -0.00094 -0.00728 1.93566 D1 -0.00200 -0.00014 0.00036 0.00025 0.00061 -0.00140 D2 3.13636 -0.00028 0.00055 -0.00013 0.00041 3.13677 D3 -3.14001 0.00002 -0.00050 0.00013 -0.00037 -3.14038 D4 -0.00165 -0.00012 -0.00032 -0.00024 -0.00056 -0.00222 D5 -0.00700 0.00014 0.00035 0.00029 0.00064 -0.00635 D6 3.13943 0.00015 -0.00085 0.00038 -0.00047 3.13896 D7 3.13101 -0.00002 0.00122 0.00040 0.00162 3.13263 D8 -0.00575 0.00000 0.00002 0.00049 0.00051 -0.00525 D9 0.00983 -0.00014 -0.00119 -0.00078 -0.00196 0.00787 D10 -3.11865 -0.00065 0.00328 -0.00090 0.00236 -3.11629 D11 -3.12852 0.00001 -0.00137 -0.00040 -0.00177 -3.13029 D12 0.02618 -0.00050 0.00309 -0.00052 0.00255 0.02873 D13 -0.00863 0.00039 0.00128 0.00077 0.00205 -0.00658 D14 3.11070 0.00017 -0.00185 -0.00006 -0.00191 3.10879 D15 3.11945 0.00096 -0.00338 0.00089 -0.00250 3.11695 D16 -0.04440 0.00074 -0.00651 0.00007 -0.00647 -0.05087 D17 1.62879 0.00028 -0.04292 -0.00188 -0.04479 1.58399 D18 -0.42916 -0.00006 -0.04025 -0.00120 -0.04146 -0.47062 D19 -1.49937 -0.00027 -0.03830 -0.00200 -0.04029 -1.53966 D20 2.72587 -0.00061 -0.03564 -0.00132 -0.03696 2.68891 D21 -0.00028 -0.00039 -0.00057 -0.00025 -0.00082 -0.00111 D22 3.13863 -0.00024 0.00034 -0.00065 -0.00031 3.13831 D23 -3.12118 -0.00004 0.00229 0.00054 0.00282 -3.11837 D24 0.01772 0.00010 0.00320 0.00013 0.00333 0.02105 D25 -2.12248 0.00188 0.05471 0.00702 0.06172 -2.06075 D26 -0.00169 0.00152 0.05399 0.00495 0.05895 0.05726 D27 2.03342 -0.00016 0.04983 0.00593 0.05574 2.08916 D28 0.99743 0.00163 0.05170 0.00620 0.05790 1.05533 D29 3.11821 0.00127 0.05098 0.00413 0.05512 -3.10985 D30 -1.12986 -0.00041 0.04681 0.00511 0.05192 -1.07794 D31 0.00815 0.00012 -0.00025 -0.00029 -0.00053 0.00762 D32 -3.13826 0.00011 0.00095 -0.00038 0.00058 -3.13769 D33 -3.13076 -0.00003 -0.00115 0.00011 -0.00104 -3.13181 D34 0.00601 -0.00004 0.00004 0.00002 0.00007 0.00607 D35 -0.60199 0.00211 -0.05845 -0.00556 -0.06399 -0.66598 D36 1.55643 0.00073 -0.06093 -0.00796 -0.06888 1.48755 D37 -2.72027 0.00222 -0.05752 -0.00890 -0.06643 -2.78670 D38 -0.95150 -0.00053 0.02266 0.00238 0.02504 -0.92646 Item Value Threshold Converged? Maximum Force 0.008541 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.094542 0.001800 NO RMS Displacement 0.031421 0.001200 NO Predicted change in Energy=-6.068094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021740 0.069418 0.049849 2 6 0 0.012390 0.102606 1.444135 3 6 0 1.217150 0.094713 2.171058 4 6 0 2.439592 0.062492 1.477762 5 6 0 2.438317 0.030693 0.072763 6 6 0 1.238738 0.029454 -0.639311 7 1 0 1.140673 -0.944494 4.038677 8 1 0 -0.917066 0.077079 -0.501141 9 1 0 -0.937793 0.138199 1.974605 10 6 0 1.151612 0.098184 3.658969 11 6 0 3.786856 0.092259 2.148897 12 1 0 3.383493 0.008745 -0.469322 13 1 0 1.250300 0.001003 -1.726892 14 1 0 4.354205 0.997220 1.842869 15 8 0 3.768741 0.083527 3.576908 16 16 0 2.591912 0.948693 4.402175 17 8 0 2.560731 2.341747 3.958121 18 1 0 4.380354 -0.817764 1.913789 19 1 0 0.222876 0.571761 4.026542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.434989 1.407098 0.000000 4 C 2.808022 2.427766 1.405724 0.000000 5 C 2.416996 2.787643 2.428618 1.405359 0.000000 6 C 1.399150 2.418682 2.811209 2.434161 1.395006 7 H 4.265065 3.016802 2.138646 3.042943 4.285248 8 H 1.088579 2.156070 3.419917 3.896591 3.404426 9 H 2.151771 1.088813 2.164316 3.414574 3.876426 10 C 3.781955 2.490649 1.489358 2.533344 3.810648 11 C 4.310756 3.839711 2.569802 1.505466 2.476424 12 H 3.402147 3.877429 3.416436 2.164480 1.089814 13 H 2.161215 3.405606 3.899216 3.418771 2.156623 14 H 4.779748 4.450919 3.280753 2.161658 2.781739 15 O 5.145907 4.319636 2.913272 2.484652 3.748580 16 S 5.130463 4.014947 2.756291 3.059534 4.428332 17 O 5.185030 4.222311 3.169852 3.370735 4.522384 18 H 4.822746 4.488514 3.302221 2.175208 2.807269 19 H 4.013339 2.633104 2.158467 3.416060 4.564351 6 7 8 9 10 6 C 0.000000 7 H 4.779306 0.000000 8 H 2.160752 5.088011 0.000000 9 H 3.403185 3.122922 2.476586 0.000000 10 C 4.299712 1.109719 4.646115 2.684082 0.000000 11 C 3.777691 3.412977 5.399056 4.728086 3.037246 12 H 2.151581 5.124545 4.301219 4.966190 4.693834 13 H 1.088014 5.843609 2.491130 4.302052 5.387641 14 H 4.099259 4.349554 5.841861 5.362883 3.789867 15 O 4.917351 2.859510 6.211868 4.972105 2.618456 16 S 5.300251 2.412961 6.092220 4.359910 1.830351 17 O 5.313261 3.580843 6.091700 4.585807 2.666211 18 H 4.135922 3.876434 5.890271 5.403726 3.782776 19 H 4.805856 1.772436 4.695113 2.396993 1.105412 11 12 13 14 15 11 C 0.000000 12 H 2.650424 0.000000 13 H 4.632945 2.476298 0.000000 14 H 1.111077 2.695476 4.834239 0.000000 15 O 1.428153 4.065217 5.871937 2.045604 0.000000 16 S 2.690471 5.024101 6.345353 3.107746 1.677648 17 O 3.136378 5.071694 6.286149 3.081979 2.589241 18 H 1.111601 2.712207 4.870541 1.816557 1.988055 19 H 4.056775 5.524426 5.872254 4.692263 3.607451 16 17 18 19 16 S 0.000000 17 O 1.462448 0.000000 18 H 3.537084 4.180051 0.000000 19 H 2.428067 2.933104 4.866121 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 -2.922663 -0.872456 0.147740 2 6 0 -1.688088 -1.441496 -0.164095 3 6 0 -0.543721 -0.636804 -0.315159 4 6 0 -0.651470 0.753691 -0.139166 5 6 0 -1.899656 1.317181 0.176338 6 6 0 -3.030677 0.512449 0.315050 7 1 0 0.853548 -1.316903 -1.784482 8 1 0 -3.800431 -1.505875 0.263107 9 1 0 -1.609536 -2.520311 -0.288598 10 6 0 0.743740 -1.290361 -0.680528 11 6 0 0.511223 1.705134 -0.235766 12 1 0 -1.987671 2.394319 0.316774 13 1 0 -3.992436 0.960523 0.555933 14 1 0 0.670078 2.225205 0.733142 15 8 0 1.763033 1.120104 -0.596782 16 16 0 2.182953 -0.389380 0.002909 17 8 0 2.072950 -0.420725 1.460878 18 1 0 0.358997 2.455425 -1.041712 19 1 0 0.780217 -2.341372 -0.339970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0955124 0.7507310 0.6282886 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 343.5362724520 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004605 -0.001564 -0.000358 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778806384136E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 -0.000113249 0.000033096 0.000715050 2 6 -0.000200975 -0.000020976 -0.000740634 3 6 0.000100751 -0.000183011 0.000537779 4 6 0.000576854 0.000007180 0.000415710 5 6 -0.000817130 -0.000056761 -0.000617322 6 6 0.000771484 -0.000076396 0.000318036 7 1 0.000161071 0.000613993 0.000039343 8 1 -0.000078355 -0.000016192 -0.000076807 9 1 0.000055818 -0.000060098 0.000001274 10 6 0.001442522 0.000381258 0.000158452 11 6 -0.000581078 0.000316540 0.000260816 12 1 -0.000035952 0.000040515 0.000068262 13 1 -0.000030818 0.000064482 -0.000122791 14 1 0.000304835 0.000142457 -0.000477615 15 8 0.001563830 -0.001675363 -0.000571395 16 16 -0.002906725 0.000026390 -0.000092031 17 8 0.000037579 0.000073022 0.000127284 18 1 -0.000099372 0.000210245 0.000009488 19 1 -0.000151092 0.000179617 0.000047102 ------------------------------------------------------------------- Cartesian Forces: Max 0.002906725 RMS 0.000613140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005786028 RMS 0.001223946 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 -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 DE= -8.57D-05 DEPred=-6.07D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.1567D+00 6.0436D-01 Trust test= 1.41D+00 RLast= 2.01D-01 DXMaxT set to 6.88D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 0 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00600 0.01823 0.01965 0.02018 Eigenvalues --- 0.02127 0.02153 0.02186 0.02262 0.02340 Eigenvalues --- 0.03042 0.05396 0.06890 0.07892 0.10673 Eigenvalues --- 0.11459 0.13473 0.15318 0.16001 0.16003 Eigenvalues --- 0.16031 0.16378 0.17721 0.18829 0.22002 Eigenvalues --- 0.22835 0.23748 0.24370 0.25359 0.31400 Eigenvalues --- 0.33647 0.33684 0.33702 0.33911 0.35390 Eigenvalues --- 0.36475 0.37370 0.37905 0.39826 0.40418 Eigenvalues --- 0.41442 0.41628 0.42258 0.46068 0.48478 Eigenvalues --- 0.50457 0.54571 0.55677 0.94397 1.07888 Eigenvalues --- 4.93880 RFO step: Lambda=-5.85226882D-05 EMin= 9.59097048D-04 Quartic linear search produced a step of 1.88210. Iteration 1 RMS(Cart)= 0.07915992 RMS(Int)= 0.00344083 Iteration 2 RMS(Cart)= 0.00570460 RMS(Int)= 0.00003165 Iteration 3 RMS(Cart)= 0.00002129 RMS(Int)= 0.00002621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00025 -0.00104 -0.00075 -0.00179 2.63383 R2 2.64401 0.00065 0.00032 0.00019 0.00050 2.64451 R3 2.05712 0.00011 -0.00090 0.00081 -0.00009 2.05703 R4 2.65903 0.00009 0.00157 0.00058 0.00216 2.66119 R5 2.05756 -0.00005 -0.00010 -0.00007 -0.00018 2.05738 R6 2.65643 -0.00135 -0.00166 0.00025 -0.00140 2.65503 R7 2.81448 0.00018 0.00226 -0.00027 0.00199 2.81647 R8 2.65574 -0.00003 0.00169 0.00006 0.00175 2.65750 R9 2.84492 -0.00185 -0.00335 0.00254 -0.00080 2.84411 R10 2.63618 -0.00048 -0.00113 -0.00074 -0.00187 2.63431 R11 2.05945 -0.00007 -0.00056 0.00003 -0.00052 2.05893 R12 2.05605 0.00012 -0.00105 0.00095 -0.00010 2.05595 R13 2.09707 -0.00057 -0.00228 0.00106 -0.00122 2.09584 R14 2.08893 0.00022 0.00243 0.00081 0.00324 2.09216 R15 2.09963 0.00040 0.00281 0.00023 0.00304 2.10267 R16 2.69882 -0.00051 0.00168 -0.00326 -0.00158 2.69723 R17 2.10062 -0.00023 -0.00272 0.00036 -0.00236 2.09826 R18 3.17030 0.00208 0.01279 0.00056 0.01334 3.18364 R19 2.76363 0.00003 0.00106 0.00020 0.00126 2.76489 A1 2.09314 0.00016 0.00047 -0.00071 -0.00023 2.09291 A2 2.09445 -0.00005 0.00114 -0.00027 0.00087 2.09533 A3 2.09558 -0.00011 -0.00161 0.00098 -0.00064 2.09495 A4 2.10666 -0.00043 0.00043 0.00116 0.00159 2.10825 A5 2.08711 0.00024 0.00020 -0.00088 -0.00068 2.08643 A6 2.08941 0.00019 -0.00063 -0.00028 -0.00090 2.08851 A7 2.08278 0.00004 -0.00160 -0.00028 -0.00189 2.08089 A8 2.06965 0.00205 -0.00858 -0.00180 -0.01041 2.05924 A9 2.13062 -0.00208 0.01007 0.00206 0.01210 2.14272 A10 2.08610 0.00084 0.00179 -0.00146 0.00032 2.08642 A11 2.16267 -0.00439 0.00197 0.00032 0.00227 2.16494 A12 2.03414 0.00355 -0.00390 0.00115 -0.00276 2.03138 A13 2.10728 -0.00065 -0.00106 0.00186 0.00080 2.10807 A14 2.09088 0.00028 -0.00004 -0.00108 -0.00112 2.08976 A15 2.08503 0.00037 0.00110 -0.00078 0.00032 2.08535 A16 2.09037 0.00003 0.00001 -0.00056 -0.00056 2.08982 A17 2.09711 -0.00005 -0.00089 0.00054 -0.00035 2.09676 A18 2.09570 0.00002 0.00089 0.00002 0.00091 2.09660 A19 1.91780 0.00050 -0.00261 -0.00223 -0.00487 1.91292 A20 1.94999 -0.00007 -0.00725 -0.00233 -0.00961 1.94037 A21 1.85509 -0.00001 -0.00007 -0.00046 -0.00061 1.85448 A22 1.92867 0.00063 -0.00402 -0.00125 -0.00526 1.92342 A23 2.02004 -0.00579 -0.01125 -0.00109 -0.01234 2.00769 A24 1.94693 0.00186 0.01181 -0.00384 0.00795 1.95488 A25 1.86175 0.00300 0.00470 0.01044 0.01512 1.87687 A26 1.91336 -0.00047 0.00465 -0.00389 0.00076 1.91412 A27 1.78570 0.00091 -0.00545 -0.00003 -0.00545 1.78025 A28 2.09164 -0.00331 -0.02031 -0.00312 -0.02343 2.06821 A29 1.93566 0.00019 -0.01370 -0.00153 -0.01523 1.92043 D1 -0.00140 -0.00011 0.00114 0.00082 0.00195 0.00056 D2 3.13677 -0.00027 0.00077 0.00242 0.00317 3.13993 D3 -3.14038 0.00005 -0.00069 0.00063 -0.00007 -3.14044 D4 -0.00222 -0.00011 -0.00106 0.00223 0.00115 -0.00107 D5 -0.00635 0.00014 0.00121 0.00006 0.00128 -0.00507 D6 3.13896 0.00015 -0.00088 0.00121 0.00034 3.13929 D7 3.13263 -0.00002 0.00305 0.00025 0.00330 3.13593 D8 -0.00525 -0.00001 0.00096 0.00141 0.00236 -0.00289 D9 0.00787 -0.00015 -0.00370 0.00000 -0.00369 0.00418 D10 -3.11629 -0.00064 0.00444 0.00161 0.00595 -3.11034 D11 -3.13029 0.00001 -0.00333 -0.00160 -0.00490 -3.13519 D12 0.02873 -0.00049 0.00480 0.00001 0.00474 0.03347 D13 -0.00658 0.00037 0.00387 -0.00168 0.00219 -0.00438 D14 3.10879 0.00027 -0.00360 -0.00129 -0.00489 3.10390 D15 3.11695 0.00093 -0.00471 -0.00339 -0.00817 3.10878 D16 -0.05087 0.00083 -0.01218 -0.00300 -0.01525 -0.06613 D17 1.58399 0.00043 -0.08430 -0.02005 -0.10433 1.47966 D18 -0.47062 0.00017 -0.07803 -0.01661 -0.09467 -0.56529 D19 -1.53966 -0.00010 -0.07584 -0.01837 -0.09417 -1.63383 D20 2.68891 -0.00036 -0.06956 -0.01492 -0.08451 2.60440 D21 -0.00111 -0.00035 -0.00155 0.00258 0.00101 -0.00009 D22 3.13831 -0.00020 -0.00059 0.00043 -0.00016 3.13815 D23 -3.11837 -0.00014 0.00531 0.00223 0.00749 -3.11087 D24 0.02105 0.00001 0.00627 0.00007 0.00632 0.02737 D25 -2.06075 0.00122 0.11617 0.02433 0.14047 -1.92028 D26 0.05726 0.00147 0.11094 0.03642 0.14739 0.20465 D27 2.08916 0.00009 0.10492 0.03282 0.13771 2.22688 D28 1.05533 0.00109 0.10897 0.02467 0.13363 1.18896 D29 -3.10985 0.00134 0.10375 0.03677 0.14056 -2.96929 D30 -1.07794 -0.00004 0.09772 0.03317 0.13088 -0.94707 D31 0.00762 0.00009 -0.00101 -0.00176 -0.00277 0.00485 D32 -3.13769 0.00008 0.00108 -0.00291 -0.00182 -3.13951 D33 -3.13181 -0.00006 -0.00196 0.00038 -0.00159 -3.13340 D34 0.00607 -0.00006 0.00012 -0.00077 -0.00065 0.00542 D35 -0.66598 0.00164 -0.12044 -0.03729 -0.15765 -0.82363 D36 1.48755 0.00087 -0.12965 -0.03156 -0.16123 1.32631 D37 -2.78670 0.00189 -0.12504 -0.03191 -0.15700 -2.94370 D38 -0.92646 -0.00034 0.04714 0.00859 0.05573 -0.87073 Item Value Threshold Converged? Maximum Force 0.005786 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.261696 0.001800 NO RMS Displacement 0.081618 0.001200 NO Predicted change in Energy=-8.565555D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019020 0.035195 0.042083 2 6 0 0.008718 0.094624 1.434542 3 6 0 1.212987 0.112601 2.164306 4 6 0 2.435112 0.074948 1.472231 5 6 0 2.434783 0.014765 0.067233 6 6 0 1.237033 -0.008034 -0.645621 7 1 0 1.018479 -0.899403 4.034733 8 1 0 -0.919044 0.022972 -0.509992 9 1 0 -0.942309 0.129603 1.963347 10 6 0 1.128871 0.135728 3.652160 11 6 0 3.783078 0.136243 2.138847 12 1 0 3.380735 -0.011308 -0.472756 13 1 0 1.249242 -0.056630 -1.732428 14 1 0 4.276550 1.109016 1.919141 15 8 0 3.763506 -0.025497 3.556832 16 16 0 2.642826 0.858861 4.451391 17 8 0 2.699214 2.270397 4.070481 18 1 0 4.443032 -0.697988 1.820415 19 1 0 0.232987 0.689442 3.993508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393764 0.000000 3 C 2.436263 1.408241 0.000000 4 C 2.807918 2.426766 1.404982 0.000000 5 C 2.415980 2.785983 2.429006 1.406287 0.000000 6 C 1.399415 2.417927 2.812618 2.434662 1.394018 7 H 4.220621 2.961199 2.135529 3.085875 4.310763 8 H 1.088532 2.155711 3.421325 3.896444 3.403147 9 H 2.150423 1.088720 2.164711 3.413379 3.874685 10 C 3.778165 2.484806 1.490410 2.542056 3.817295 11 C 4.309845 3.839736 2.570326 1.505040 2.474721 12 H 3.401228 3.875500 3.415930 2.164398 1.089538 13 H 2.161197 3.404626 3.900576 3.419568 2.156243 14 H 4.775248 4.413413 3.230846 2.158684 2.831793 15 O 5.135983 4.314739 2.909183 2.473920 3.734224 16 S 5.196612 4.077249 2.798589 3.087565 4.469522 17 O 5.329874 4.349820 3.240133 3.411840 4.602586 18 H 4.824096 4.521092 3.347911 2.179542 2.759480 19 H 4.010932 2.636743 2.153863 3.403498 4.551783 6 7 8 9 10 6 C 0.000000 7 H 4.769488 0.000000 8 H 2.160561 5.025863 0.000000 9 H 3.402233 3.032191 2.475746 0.000000 10 C 4.301545 1.109073 4.640063 2.672437 0.000000 11 C 3.775768 3.508555 5.398068 4.728650 3.055312 12 H 2.150663 5.165891 4.300077 4.964188 4.701855 13 H 1.087962 5.832981 2.490412 4.300737 5.389368 14 H 4.130916 4.373157 5.837326 5.310150 3.722704 15 O 4.903467 2.920149 6.202232 4.970709 2.641283 16 S 5.357919 2.429733 6.164492 4.424407 1.858427 17 O 5.437908 3.588005 6.254874 4.720562 2.682868 18 H 4.103145 4.083055 5.890878 5.450435 3.877374 19 H 4.797510 1.772886 4.696049 2.411700 1.107126 11 12 13 14 15 11 C 0.000000 12 H 2.646530 0.000000 13 H 4.630799 2.476306 0.000000 14 H 1.112686 2.789046 4.884391 0.000000 15 O 1.427314 4.047752 5.856515 2.057271 0.000000 16 S 2.677725 5.054595 6.404672 3.023892 1.684710 17 O 3.075807 5.129488 6.418040 2.909477 2.582185 18 H 1.110351 2.618901 4.820200 1.817340 1.982207 19 H 4.043383 5.508801 5.863083 4.563928 3.628551 16 17 18 19 16 S 0.000000 17 O 1.463115 0.000000 18 H 3.547753 4.112785 0.000000 19 H 2.458798 2.930464 4.936778 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 -2.957320 -0.856465 0.140916 2 6 0 -1.721618 -1.443142 -0.126349 3 6 0 -0.562550 -0.654335 -0.258583 4 6 0 -0.661106 0.739592 -0.112875 5 6 0 -1.912538 1.321872 0.156402 6 6 0 -3.054908 0.532586 0.280113 7 1 0 0.797619 -1.481206 -1.682208 8 1 0 -3.845373 -1.477818 0.241830 9 1 0 -1.652364 -2.524514 -0.231940 10 6 0 0.718492 -1.342758 -0.584658 11 6 0 0.512194 1.679376 -0.185808 12 1 0 -1.991994 2.402216 0.273174 13 1 0 -4.018047 0.994510 0.486632 14 1 0 0.726783 2.104903 0.819652 15 8 0 1.721314 1.099107 -0.674218 16 16 0 2.214408 -0.382678 -0.042224 17 8 0 2.190639 -0.336775 1.419977 18 1 0 0.341572 2.502400 -0.911340 19 1 0 0.751776 -2.356657 -0.141231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352939 0.7362018 0.6160479 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 342.9430147423 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.011389 -0.004934 -0.000058 Ang= 1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775237692843E-01 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193410 -0.000038772 0.000378252 2 6 -0.000180353 0.000030604 -0.000455805 3 6 0.000902823 -0.000024461 0.001909858 4 6 0.000212453 -0.000154257 -0.000407891 5 6 -0.000611667 0.000144564 -0.000135571 6 6 0.000499219 -0.000038373 0.000003810 7 1 0.000723822 0.001026379 0.000258299 8 1 -0.000124842 0.000032562 -0.000063286 9 1 -0.000019847 0.000000015 0.000051932 10 6 0.007202903 0.002975899 0.003512378 11 6 -0.000584332 0.001151000 0.000766257 12 1 0.000088788 -0.000023741 -0.000029710 13 1 -0.000013846 0.000023261 -0.000150124 14 1 0.000264076 -0.000369504 -0.000127369 15 8 0.000333327 -0.000445625 0.001086722 16 16 -0.010709625 -0.004198082 -0.007409822 17 8 -0.000007409 -0.000330906 0.000711107 18 1 0.000086068 -0.000139179 -0.000350331 19 1 0.002131852 0.000378618 0.000451294 ------------------------------------------------------------------- Cartesian Forces: Max 0.010709625 RMS 0.002206090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042676160 RMS 0.008632832 Search for a local minimum. Step number 27 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 23 24 25 27 26 DE= 3.57D-04 DEPred=-8.57D-06 R=-4.17D+01 Trust test=-4.17D+01 RLast= 4.82D-01 DXMaxT set to 3.44D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 1 ITU= 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73203. Iteration 1 RMS(Cart)= 0.06155209 RMS(Int)= 0.00183655 Iteration 2 RMS(Cart)= 0.00297043 RMS(Int)= 0.00000651 Iteration 3 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63383 0.00231 0.00131 0.00000 0.00131 2.63514 R2 2.64451 0.00402 -0.00037 0.00000 -0.00037 2.64415 R3 2.05703 0.00014 0.00007 0.00000 0.00007 2.05709 R4 2.66119 -0.00085 -0.00158 0.00000 -0.00158 2.65961 R5 2.05738 0.00004 0.00013 0.00000 0.00013 2.05751 R6 2.65503 -0.01002 0.00103 0.00000 0.00103 2.65606 R7 2.81647 0.00372 -0.00145 0.00000 -0.00145 2.81501 R8 2.65750 -0.00230 -0.00128 0.00000 -0.00128 2.65621 R9 2.84411 -0.01204 0.00059 0.00000 0.00059 2.84470 R10 2.63431 0.00103 0.00137 0.00000 0.00137 2.63568 R11 2.05893 0.00009 0.00038 0.00000 0.00038 2.05931 R12 2.05595 0.00015 0.00007 0.00000 0.00007 2.05602 R13 2.09584 -0.00094 0.00089 0.00000 0.00089 2.09674 R14 2.09216 -0.00140 -0.00237 0.00000 -0.00237 2.08979 R15 2.10267 -0.00018 -0.00223 0.00000 -0.00223 2.10045 R16 2.69723 -0.00487 0.00116 0.00000 0.00116 2.69839 R17 2.09826 0.00026 0.00173 0.00000 0.00173 2.09999 R18 3.18364 0.00119 -0.00977 0.00000 -0.00977 3.17387 R19 2.76489 -0.00050 -0.00092 0.00000 -0.00092 2.76396 A1 2.09291 0.00124 0.00017 0.00000 0.00017 2.09308 A2 2.09533 -0.00063 -0.00064 0.00000 -0.00064 2.09469 A3 2.09495 -0.00061 0.00047 0.00000 0.00047 2.09541 A4 2.10825 -0.00367 -0.00117 0.00000 -0.00117 2.10708 A5 2.08643 0.00187 0.00050 0.00000 0.00050 2.08693 A6 2.08851 0.00180 0.00066 0.00000 0.00066 2.08917 A7 2.08089 0.00031 0.00139 0.00000 0.00139 2.08227 A8 2.05924 0.01563 0.00762 0.00000 0.00762 2.06687 A9 2.14272 -0.01590 -0.00886 0.00000 -0.00885 2.13387 A10 2.08642 0.00832 -0.00024 0.00000 -0.00024 2.08619 A11 2.16494 -0.03465 -0.00166 0.00000 -0.00166 2.16328 A12 2.03138 0.02629 0.00202 0.00000 0.00203 2.03340 A13 2.10807 -0.00615 -0.00058 0.00000 -0.00058 2.10749 A14 2.08976 0.00306 0.00082 0.00000 0.00082 2.09058 A15 2.08535 0.00309 -0.00023 0.00000 -0.00023 2.08511 A16 2.08982 -0.00005 0.00041 0.00000 0.00041 2.09022 A17 2.09676 0.00001 0.00026 0.00000 0.00026 2.09702 A18 2.09660 0.00004 -0.00066 0.00000 -0.00067 2.09594 A19 1.91292 0.00125 0.00357 0.00000 0.00357 1.91650 A20 1.94037 0.00192 0.00704 0.00000 0.00704 1.94742 A21 1.85448 0.00007 0.00044 0.00000 0.00045 1.85493 A22 1.92342 0.00504 0.00385 0.00000 0.00384 1.92726 A23 2.00769 -0.04268 0.00904 0.00000 0.00904 2.01673 A24 1.95488 0.01440 -0.00582 0.00000 -0.00581 1.94907 A25 1.87687 0.01662 -0.01107 0.00000 -0.01107 1.86580 A26 1.91412 -0.00279 -0.00056 0.00000 -0.00056 1.91356 A27 1.78025 0.01046 0.00399 0.00000 0.00399 1.78423 A28 2.06821 -0.02274 0.01715 0.00000 0.01715 2.08536 A29 1.92043 0.00112 0.01115 0.00000 0.01115 1.93158 D1 0.00056 -0.00049 -0.00143 0.00000 -0.00143 -0.00087 D2 3.13993 -0.00096 -0.00232 0.00000 -0.00231 3.13762 D3 -3.14044 0.00011 0.00005 0.00000 0.00005 -3.14040 D4 -0.00107 -0.00036 -0.00084 0.00000 -0.00084 -0.00191 D5 -0.00507 0.00038 -0.00094 0.00000 -0.00094 -0.00601 D6 3.13929 0.00051 -0.00025 0.00000 -0.00025 3.13905 D7 3.13593 -0.00022 -0.00242 0.00000 -0.00241 3.13352 D8 -0.00289 -0.00009 -0.00172 0.00000 -0.00172 -0.00461 D9 0.00418 -0.00032 0.00270 0.00000 0.00270 0.00688 D10 -3.11034 -0.00195 -0.00436 0.00000 -0.00435 -3.11468 D11 -3.13519 0.00015 0.00359 0.00000 0.00359 -3.13161 D12 0.03347 -0.00148 -0.00347 0.00000 -0.00346 0.03002 D13 -0.00438 0.00121 -0.00161 0.00000 -0.00161 -0.00599 D14 3.10390 0.00041 0.00358 0.00000 0.00358 3.10748 D15 3.10878 0.00345 0.00598 0.00000 0.00599 3.11477 D16 -0.06613 0.00265 0.01117 0.00000 0.01118 -0.05495 D17 1.47966 0.00160 0.07638 0.00000 0.07637 1.55603 D18 -0.56529 -0.00040 0.06930 0.00000 0.06931 -0.49598 D19 -1.63383 -0.00038 0.06893 0.00000 0.06893 -1.56490 D20 2.60440 -0.00239 0.06186 0.00000 0.06186 2.66627 D21 -0.00009 -0.00134 -0.00074 0.00000 -0.00074 -0.00083 D22 3.13815 -0.00089 0.00012 0.00000 0.00012 3.13827 D23 -3.11087 0.00052 -0.00548 0.00000 -0.00548 -3.11635 D24 0.02737 0.00097 -0.00463 0.00000 -0.00462 0.02275 D25 -1.92028 0.00882 -0.10283 0.00000 -0.10282 -2.02311 D26 0.20465 0.00385 -0.10790 0.00000 -0.10790 0.09675 D27 2.22688 -0.00116 -0.10081 0.00000 -0.10081 2.12607 D28 1.18896 0.00778 -0.09782 0.00000 -0.09782 1.09114 D29 -2.96929 0.00280 -0.10289 0.00000 -0.10290 -3.07219 D30 -0.94707 -0.00220 -0.09581 0.00000 -0.09580 -1.04287 D31 0.00485 0.00054 0.00202 0.00000 0.00202 0.00688 D32 -3.13951 0.00041 0.00134 0.00000 0.00133 -3.13818 D33 -3.13340 0.00009 0.00117 0.00000 0.00117 -3.13223 D34 0.00542 -0.00004 0.00048 0.00000 0.00048 0.00590 D35 -0.82363 0.01427 0.11541 0.00000 0.11540 -0.70823 D36 1.32631 0.00437 0.11803 0.00000 0.11803 1.44435 D37 -2.94370 0.01236 0.11493 0.00000 0.11493 -2.82877 D38 -0.87073 -0.00115 -0.04080 0.00000 -0.04080 -0.91153 Item Value Threshold Converged? Maximum Force 0.042676 0.000450 NO RMS Force 0.008633 0.000300 NO Maximum Displacement 0.195067 0.001800 NO RMS Displacement 0.060260 0.001200 NO Predicted change in Energy=-2.239866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021086 0.060604 0.048027 2 6 0 0.011728 0.100696 1.441877 3 6 0 1.216493 0.099447 2.169424 4 6 0 2.438729 0.065624 1.476245 5 6 0 2.437457 0.026354 0.071187 6 6 0 1.238238 0.019615 -0.640945 7 1 0 1.108486 -0.933440 4.038042 8 1 0 -0.917625 0.063155 -0.503147 9 1 0 -0.938597 0.136240 1.972047 10 6 0 1.146223 0.108081 3.657380 11 6 0 3.786328 0.103563 2.146039 12 1 0 3.382747 0.003182 -0.470498 13 1 0 1.249781 -0.014134 -1.728360 14 1 0 4.334490 1.028008 1.862541 15 8 0 3.766471 0.053759 3.572960 16 16 0 2.602864 0.924922 4.414357 17 8 0 2.595989 2.323756 3.987166 18 1 0 4.398167 -0.787464 1.887898 19 1 0 0.225765 0.603568 4.018212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394458 0.000000 3 C 2.435330 1.407404 0.000000 4 C 2.807995 2.427498 1.405525 0.000000 5 C 2.416725 2.787200 2.428722 1.405607 0.000000 6 C 1.399221 2.418481 2.811586 2.434295 1.394742 7 H 4.253326 3.002063 2.137816 3.054583 4.292237 8 H 1.088567 2.155974 3.420294 3.896552 3.404084 9 H 2.151410 1.088788 2.164422 3.414255 3.875962 10 C 3.780955 2.489094 1.489640 2.535690 3.812446 11 C 4.310516 3.839721 2.569944 1.505352 2.475970 12 H 3.401901 3.876914 3.416300 2.164458 1.089740 13 H 2.161210 3.405344 3.899580 3.418985 2.156521 14 H 4.778471 4.441074 3.267767 2.160859 2.794815 15 O 5.143259 4.317617 2.911081 2.481785 3.745590 16 S 5.145626 4.028520 2.764626 3.065589 4.438233 17 O 5.221954 4.254280 3.186651 3.380623 4.542915 18 H 4.823192 4.497623 3.314953 2.176376 2.794122 19 H 4.012365 2.633665 2.157243 3.412944 4.561114 6 7 8 9 10 6 C 0.000000 7 H 4.776825 0.000000 8 H 2.160701 5.071560 0.000000 9 H 3.402931 3.098886 2.476362 0.000000 10 C 4.300220 1.109546 4.644510 2.680972 0.000000 11 C 3.777180 3.438879 5.398796 4.728240 3.042092 12 H 2.151335 5.135801 4.300914 4.965656 4.696000 13 H 1.088000 5.840931 2.490938 4.301700 5.388122 14 H 4.107441 4.357428 5.840559 5.349082 3.772632 15 O 4.914278 2.873282 6.209307 4.970653 2.622170 16 S 5.313931 2.414185 6.108873 4.373653 1.833588 17 O 5.345275 3.581143 6.133410 4.619440 2.668295 18 H 4.126933 3.932738 5.890526 5.416766 3.808964 19 H 4.803524 1.772564 4.694898 2.400192 1.105871 11 12 13 14 15 11 C 0.000000 12 H 2.649381 0.000000 13 H 4.632375 2.476300 0.000000 14 H 1.111508 2.720138 4.847274 0.000000 15 O 1.427928 4.061940 5.868760 2.048741 0.000000 16 S 2.687096 5.031862 6.359689 3.085599 1.679540 17 O 3.120242 5.086730 6.320225 3.035684 2.587370 18 H 1.111266 2.686676 4.856717 1.816765 1.986487 19 H 4.053720 5.520463 5.869690 4.659258 3.610698 16 17 18 19 16 S 0.000000 17 O 1.462627 0.000000 18 H 3.540957 4.163468 0.000000 19 H 2.431214 2.928819 4.886936 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 -2.930918 -0.869249 0.145984 2 6 0 -1.695573 -1.442279 -0.154140 3 6 0 -0.547726 -0.641113 -0.300316 4 6 0 -0.653973 0.750287 -0.132333 5 6 0 -1.903504 1.318067 0.171030 6 6 0 -3.037087 0.516748 0.305861 7 1 0 0.840262 -1.359729 -1.758855 8 1 0 -3.811080 -1.499990 0.257592 9 1 0 -1.618790 -2.521761 -0.273649 10 6 0 0.738553 -1.303240 -0.655426 11 6 0 0.511047 1.699311 -0.222699 12 1 0 -1.989971 2.396054 0.305201 13 1 0 -3.999582 0.967958 0.537720 14 1 0 0.684792 2.194569 0.757088 15 8 0 1.752321 1.114750 -0.618306 16 16 0 2.189807 -0.387915 -0.008828 17 8 0 2.103280 -0.398011 1.451202 18 1 0 0.352867 2.469730 -1.007777 19 1 0 0.774869 -2.345303 -0.287003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1059740 0.7472888 0.6253176 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 343.4135249575 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003005 -0.001271 -0.000143 Ang= 0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008373 0.003660 -0.000086 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778999275702E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000134572 0.000014660 0.000620059 2 6 -0.000185532 -0.000010428 -0.000656531 3 6 0.000222351 -0.000160355 0.000714638 4 6 0.000463333 -0.000058905 0.000214169 5 6 -0.000759525 -0.000005014 -0.000484029 6 6 0.000697450 -0.000063196 0.000241061 7 1 0.000231410 0.000584112 0.000078961 8 1 -0.000091439 -0.000003076 -0.000073110 9 1 0.000034446 -0.000045172 0.000014197 10 6 0.002155908 0.000868487 0.000628698 11 6 -0.000550253 0.000560081 0.000438236 12 1 0.000000628 0.000024128 0.000045102 13 1 -0.000026153 0.000053502 -0.000132931 14 1 0.000272494 0.000010774 -0.000379623 15 8 0.001324928 -0.001416261 -0.000298770 16 16 -0.003795042 -0.000732450 -0.001193843 17 8 0.000022030 0.000061315 0.000196834 18 1 -0.000057093 0.000109360 -0.000072621 19 1 0.000174632 0.000208438 0.000099505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795042 RMS 0.000733967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010765191 RMS 0.002196508 Search for a local minimum. Step number 28 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 24 25 27 26 28 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 -1 ITU= 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00669 0.01827 0.01963 0.02020 Eigenvalues --- 0.02127 0.02153 0.02187 0.02261 0.02339 Eigenvalues --- 0.03051 0.05804 0.06948 0.07958 0.10798 Eigenvalues --- 0.11482 0.13504 0.15179 0.16001 0.16003 Eigenvalues --- 0.16035 0.16529 0.17809 0.18233 0.22002 Eigenvalues --- 0.22827 0.23759 0.24189 0.25208 0.31419 Eigenvalues --- 0.33269 0.33650 0.33686 0.33707 0.34212 Eigenvalues --- 0.36476 0.37380 0.37949 0.39441 0.40205 Eigenvalues --- 0.41226 0.41672 0.42271 0.44952 0.48458 Eigenvalues --- 0.48965 0.51446 0.55563 0.93885 1.08314 Eigenvalues --- 6.01641 RFO step: Lambda=-2.23840449D-04 EMin= 9.80337320D-04 Quartic linear search produced a step of -0.02215. Iteration 1 RMS(Cart)= 0.04936982 RMS(Int)= 0.00126443 Iteration 2 RMS(Cart)= 0.00162241 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 0.00014 0.00001 -0.00308 -0.00307 2.63208 R2 2.64415 0.00110 0.00000 0.00180 0.00180 2.64594 R3 2.05709 0.00012 0.00000 0.00002 0.00002 2.05712 R4 2.65961 -0.00003 -0.00001 0.00320 0.00319 2.66280 R5 2.05751 -0.00002 0.00000 -0.00029 -0.00029 2.05723 R6 2.65606 -0.00246 0.00001 -0.00183 -0.00182 2.65423 R7 2.81501 0.00070 -0.00001 0.00098 0.00097 2.81598 R8 2.65621 -0.00035 -0.00001 0.00294 0.00293 2.65915 R9 2.84470 -0.00311 0.00000 -0.00293 -0.00292 2.84178 R10 2.63568 -0.00022 0.00001 -0.00330 -0.00329 2.63239 R11 2.05931 -0.00002 0.00000 -0.00064 -0.00063 2.05868 R12 2.05602 0.00013 0.00000 0.00000 0.00000 2.05602 R13 2.09674 -0.00053 0.00001 -0.00302 -0.00302 2.09372 R14 2.08979 -0.00002 -0.00002 0.00460 0.00458 2.09438 R15 2.10045 0.00024 -0.00002 0.00362 0.00360 2.10405 R16 2.69839 -0.00119 0.00001 -0.00092 -0.00091 2.69748 R17 2.09999 -0.00010 0.00001 -0.00258 -0.00257 2.09742 R18 3.17387 0.00177 -0.00008 0.01532 0.01524 3.18911 R19 2.76396 0.00000 -0.00001 0.00012 0.00011 2.76408 A1 2.09308 0.00030 0.00000 0.00010 0.00010 2.09318 A2 2.09469 -0.00013 -0.00001 0.00165 0.00164 2.09633 A3 2.09541 -0.00017 0.00000 -0.00174 -0.00174 2.09368 A4 2.10708 -0.00085 -0.00001 0.00081 0.00079 2.10788 A5 2.08693 0.00045 0.00000 0.00050 0.00051 2.08744 A6 2.08917 0.00039 0.00001 -0.00131 -0.00130 2.08787 A7 2.08227 0.00007 0.00001 -0.00122 -0.00122 2.08105 A8 2.06687 0.00382 0.00006 -0.00782 -0.00776 2.05911 A9 2.13387 -0.00387 -0.00007 0.00899 0.00891 2.14278 A10 2.08619 0.00184 0.00000 0.00009 0.00008 2.08627 A11 2.16328 -0.00838 -0.00001 -0.00025 -0.00026 2.16302 A12 2.03340 0.00653 0.00002 0.00027 0.00029 2.03369 A13 2.10749 -0.00137 0.00000 0.00042 0.00041 2.10790 A14 2.09058 0.00064 0.00001 -0.00171 -0.00170 2.08888 A15 2.08511 0.00073 0.00000 0.00129 0.00129 2.08640 A16 2.09022 0.00001 0.00000 -0.00014 -0.00013 2.09009 A17 2.09702 -0.00003 0.00000 -0.00143 -0.00143 2.09559 A18 2.09594 0.00002 -0.00001 0.00157 0.00156 2.09750 A19 1.91650 0.00056 0.00003 -0.00063 -0.00062 1.91588 A20 1.94742 0.00022 0.00006 -0.00989 -0.00984 1.93757 A21 1.85493 0.00000 0.00000 -0.00083 -0.00085 1.85408 A22 1.92726 0.00129 0.00003 -0.00164 -0.00160 1.92566 A23 2.01673 -0.01077 0.00007 -0.01036 -0.01029 2.00644 A24 1.94907 0.00349 -0.00005 0.00565 0.00559 1.95466 A25 1.86580 0.00487 -0.00009 0.00954 0.00945 1.87525 A26 1.91356 -0.00079 0.00000 0.00036 0.00035 1.91392 A27 1.78423 0.00217 0.00003 -0.00316 -0.00312 1.78111 A28 2.08536 -0.00619 0.00014 -0.01375 -0.01361 2.07176 A29 1.93158 0.00034 0.00009 -0.01275 -0.01266 1.91892 D1 -0.00087 -0.00017 -0.00001 0.00082 0.00081 -0.00006 D2 3.13762 -0.00038 -0.00002 0.00206 0.00204 3.13966 D3 -3.14040 0.00006 0.00000 -0.00097 -0.00097 -3.14136 D4 -0.00191 -0.00015 -0.00001 0.00028 0.00026 -0.00164 D5 -0.00601 0.00018 -0.00001 0.00423 0.00423 -0.00178 D6 3.13905 0.00020 0.00000 0.00361 0.00361 -3.14053 D7 3.13352 -0.00005 -0.00002 0.00603 0.00600 3.13952 D8 -0.00461 -0.00003 -0.00001 0.00540 0.00538 0.00077 D9 0.00688 -0.00018 0.00002 -0.00648 -0.00646 0.00042 D10 -3.11468 -0.00086 -0.00004 -0.00328 -0.00333 -3.11802 D11 -3.13161 0.00004 0.00003 -0.00773 -0.00769 -3.13930 D12 0.03002 -0.00065 -0.00003 -0.00453 -0.00457 0.02545 D13 -0.00599 0.00050 -0.00001 0.00705 0.00703 0.00104 D14 3.10748 0.00026 0.00003 0.01229 0.01232 3.11979 D15 3.11477 0.00131 0.00005 0.00351 0.00355 3.11832 D16 -0.05495 0.00107 0.00009 0.00875 0.00883 -0.04612 D17 1.55603 0.00060 0.00062 -0.08583 -0.08520 1.47083 D18 -0.49598 0.00012 0.00056 -0.07835 -0.07780 -0.57378 D19 -1.56490 -0.00016 0.00056 -0.08240 -0.08183 -1.64674 D20 2.66627 -0.00064 0.00050 -0.07492 -0.07442 2.59184 D21 -0.00083 -0.00050 -0.00001 -0.00207 -0.00208 -0.00291 D22 3.13827 -0.00030 0.00000 -0.00324 -0.00324 3.13503 D23 -3.11635 -0.00005 -0.00004 -0.00692 -0.00697 -3.12332 D24 0.02275 0.00015 -0.00004 -0.00809 -0.00813 0.01462 D25 -2.02311 0.00229 -0.00083 0.06772 0.06688 -1.95623 D26 0.09675 0.00192 -0.00087 0.07152 0.07066 0.16741 D27 2.12607 -0.00003 -0.00082 0.06450 0.06368 2.18975 D28 1.09114 0.00200 -0.00079 0.07281 0.07201 1.16315 D29 -3.07219 0.00162 -0.00083 0.07662 0.07579 -2.99640 D30 -1.04287 -0.00032 -0.00078 0.06960 0.06881 -0.97406 D31 0.00688 0.00015 0.00002 -0.00361 -0.00360 0.00328 D32 -3.13818 0.00013 0.00001 -0.00299 -0.00298 -3.14116 D33 -3.13223 -0.00004 0.00001 -0.00244 -0.00243 -3.13467 D34 0.00590 -0.00006 0.00000 -0.00182 -0.00182 0.00408 D35 -0.70823 0.00324 0.00094 -0.07212 -0.07116 -0.77939 D36 1.44435 0.00137 0.00096 -0.07392 -0.07297 1.37137 D37 -2.82877 0.00330 0.00093 -0.07125 -0.07034 -2.89911 D38 -0.91153 -0.00043 -0.00033 0.00744 0.00711 -0.90442 Item Value Threshold Converged? Maximum Force 0.010765 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.177605 0.001800 NO RMS Displacement 0.049963 0.001200 NO Predicted change in Energy=-1.195111D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020167 0.034226 0.046836 2 6 0 0.012619 0.087686 1.438626 3 6 0 1.219382 0.109931 2.165791 4 6 0 2.439641 0.078049 1.470994 5 6 0 2.436037 0.025875 0.064806 6 6 0 1.237359 0.002050 -0.644462 7 1 0 1.022287 -0.895085 4.040942 8 1 0 -0.918530 0.017702 -0.504145 9 1 0 -0.936813 0.114337 1.970603 10 6 0 1.138717 0.136372 3.653523 11 6 0 3.786731 0.124588 2.137785 12 1 0 3.381095 0.007270 -0.476787 13 1 0 1.245886 -0.038721 -1.731664 14 1 0 4.301622 1.083509 1.903152 15 8 0 3.760584 -0.010571 3.558577 16 16 0 2.612835 0.862837 4.434840 17 8 0 2.670056 2.276083 4.062133 18 1 0 4.429745 -0.728156 1.835699 19 1 0 0.245402 0.697552 3.993205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392836 0.000000 3 C 2.435943 1.409093 0.000000 4 C 2.807846 2.427257 1.404560 0.000000 5 C 2.415951 2.786424 2.429290 1.407160 0.000000 6 C 1.400173 2.417969 2.812380 2.434422 1.393003 7 H 4.221463 2.959277 2.136609 3.092008 4.319319 8 H 1.088579 2.155526 3.421656 3.896424 3.402483 9 H 2.150141 1.088637 2.165016 3.413410 3.875049 10 C 3.777536 2.485204 1.490152 2.541503 3.817609 11 C 4.308972 3.838503 2.567543 1.503805 2.476159 12 H 3.401580 3.875810 3.415664 2.164531 1.089405 13 H 2.161197 3.404066 3.900379 3.419899 2.155908 14 H 4.783070 4.427527 3.242998 2.159788 2.824626 15 O 5.130794 4.307098 2.900359 2.471993 3.736601 16 S 5.163633 4.042188 2.767158 3.070875 4.452972 17 O 5.307584 4.328262 3.223784 3.405649 4.593128 18 H 4.819298 4.509353 3.334333 2.177955 2.771190 19 H 4.008062 2.636665 2.152528 3.400002 4.547785 6 7 8 9 10 6 C 0.000000 7 H 4.775366 0.000000 8 H 2.160507 5.025711 0.000000 9 H 3.402675 3.023791 2.476702 0.000000 10 C 4.301215 1.107949 4.640318 2.672177 0.000000 11 C 3.775608 3.507690 5.397286 4.726513 3.051160 12 H 2.150290 5.175722 4.299724 4.964425 4.701530 13 H 1.088000 5.840064 2.488912 4.300510 5.389099 14 H 4.129115 4.386231 5.846452 5.327762 3.736956 15 O 4.902281 2.917758 6.196823 4.960122 2.627698 16 S 5.332185 2.403183 6.130119 4.385512 1.819679 17 O 5.419952 3.573780 6.231303 4.696505 2.662767 18 H 4.108007 4.062233 5.885169 5.433961 3.857818 19 H 4.793293 1.772659 4.695007 2.414268 1.108296 11 12 13 14 15 11 C 0.000000 12 H 2.648451 0.000000 13 H 4.631976 2.477085 0.000000 14 H 1.113416 2.769434 4.879427 0.000000 15 O 1.427445 4.053207 5.857572 2.056737 0.000000 16 S 2.683189 5.044432 6.380214 3.051253 1.687604 17 O 3.094997 5.123952 6.399583 2.957269 2.582946 18 H 1.109908 2.643503 4.830979 1.817441 1.982678 19 H 4.038797 5.503625 5.858088 4.579324 3.612042 16 17 18 19 16 S 0.000000 17 O 1.462686 0.000000 18 H 3.547951 4.132670 0.000000 19 H 2.413939 2.894039 4.918964 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 -2.944184 -0.867056 0.134896 2 6 0 -1.706374 -1.444010 -0.138861 3 6 0 -0.551460 -0.646677 -0.265258 4 6 0 -0.658658 0.745308 -0.111382 5 6 0 -1.913622 1.317834 0.166789 6 6 0 -3.049640 0.520763 0.287613 7 1 0 0.817055 -1.470125 -1.684482 8 1 0 -3.829438 -1.493299 0.230546 9 1 0 -1.630204 -2.523775 -0.254777 10 6 0 0.734849 -1.325730 -0.589062 11 6 0 0.506910 1.691600 -0.197472 12 1 0 -1.998482 2.396607 0.292696 13 1 0 -4.015251 0.973726 0.502468 14 1 0 0.712518 2.143802 0.798988 15 8 0 1.723905 1.107639 -0.661707 16 16 0 2.194298 -0.388546 -0.038676 17 8 0 2.178361 -0.347566 1.423349 18 1 0 0.335846 2.494950 -0.943971 19 1 0 0.774132 -2.337928 -0.139362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1293954 0.7419821 0.6199053 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 343.2801348972 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006234 -0.002953 -0.000921 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779678612658E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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 -0.000080092 -0.000097217 -0.000152295 2 6 0.000204306 0.000074088 0.000105496 3 6 -0.000279146 -0.000532599 -0.000377505 4 6 -0.000449405 -0.000677884 -0.000838175 5 6 -0.000236640 0.000259142 0.000516346 6 6 -0.000058502 0.000022919 -0.000123804 7 1 0.000130890 -0.000570412 0.000318173 8 1 -0.000160650 0.000072667 -0.000020780 9 1 -0.000075626 0.000034461 0.000043970 10 6 -0.000963910 0.001172146 -0.000914644 11 6 -0.000011659 0.001826080 0.001468502 12 1 0.000176943 -0.000058503 -0.000059842 13 1 0.000024745 -0.000022012 -0.000181221 14 1 0.000028914 -0.000699954 0.000044832 15 8 0.000020873 -0.000259695 0.000582856 16 16 0.001957175 -0.000634364 0.000324347 17 8 -0.000323849 0.000600191 -0.000257580 18 1 0.000236337 -0.000271434 -0.000530446 19 1 -0.000140704 -0.000237620 0.000051770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957175 RMS 0.000559160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005445265 RMS 0.001009797 Search for a local minimum. Step number 29 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 25 27 26 28 29 DE= -6.79D-05 DEPred=-1.20D-04 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.7836D-01 8.0491D-01 Trust test= 5.68D-01 RLast= 2.68D-01 DXMaxT set to 5.78D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 ITU= -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00729 0.01827 0.01959 0.02018 Eigenvalues --- 0.02127 0.02154 0.02186 0.02255 0.02329 Eigenvalues --- 0.03052 0.05830 0.06994 0.07959 0.10794 Eigenvalues --- 0.11388 0.13440 0.15480 0.16001 0.16003 Eigenvalues --- 0.16038 0.16649 0.17773 0.18245 0.22001 Eigenvalues --- 0.22798 0.23746 0.24327 0.25237 0.31414 Eigenvalues --- 0.33649 0.33684 0.33701 0.34189 0.36268 Eigenvalues --- 0.36507 0.37384 0.37847 0.39902 0.40333 Eigenvalues --- 0.41339 0.41639 0.42261 0.46543 0.48419 Eigenvalues --- 0.48933 0.54217 0.57298 0.94111 1.08904 Eigenvalues --- 7.00820 RFO step: Lambda=-2.54205514D-05 EMin= 9.82126347D-04 Quartic linear search produced a step of -0.23575. Iteration 1 RMS(Cart)= 0.00361850 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 -0.00007 0.00072 -0.00032 0.00040 2.63248 R2 2.64594 -0.00026 -0.00042 0.00017 -0.00025 2.64569 R3 2.05712 0.00015 -0.00001 0.00021 0.00020 2.05732 R4 2.66280 0.00012 -0.00075 0.00023 -0.00053 2.66227 R5 2.05723 0.00009 0.00007 0.00009 0.00015 2.05738 R6 2.65423 0.00098 0.00043 -0.00014 0.00029 2.65453 R7 2.81598 -0.00048 -0.00023 -0.00006 -0.00029 2.81569 R8 2.65915 0.00008 -0.00069 0.00005 -0.00064 2.65851 R9 2.84178 0.00245 0.00069 0.00010 0.00079 2.84256 R10 2.63239 0.00017 0.00077 -0.00046 0.00031 2.63271 R11 2.05868 0.00018 0.00015 0.00019 0.00033 2.05901 R12 2.05602 0.00018 0.00000 0.00027 0.00027 2.05629 R13 2.09372 0.00063 0.00071 0.00043 0.00115 2.09487 R14 2.09438 0.00001 -0.00108 0.00043 -0.00065 2.09373 R15 2.10405 -0.00060 -0.00085 0.00021 -0.00064 2.10341 R16 2.69748 0.00064 0.00022 -0.00002 0.00019 2.69767 R17 2.09742 0.00049 0.00061 0.00007 0.00068 2.09810 R18 3.18911 -0.00109 -0.00359 0.00454 0.00094 3.19005 R19 2.76408 0.00063 -0.00003 0.00082 0.00079 2.76487 A1 2.09318 -0.00030 -0.00002 -0.00022 -0.00024 2.09293 A2 2.09633 0.00008 -0.00039 0.00011 -0.00028 2.09605 A3 2.09368 0.00022 0.00041 0.00011 0.00052 2.09420 A4 2.10788 0.00045 -0.00019 0.00035 0.00016 2.10804 A5 2.08744 -0.00022 -0.00012 -0.00006 -0.00018 2.08726 A6 2.08787 -0.00023 0.00031 -0.00029 0.00002 2.08789 A7 2.08105 0.00014 0.00029 -0.00011 0.00018 2.08123 A8 2.05911 -0.00140 0.00183 -0.00079 0.00104 2.06015 A9 2.14278 0.00127 -0.00210 0.00095 -0.00115 2.14163 A10 2.08627 -0.00108 -0.00002 -0.00041 -0.00043 2.08584 A11 2.16302 0.00369 0.00006 -0.00063 -0.00057 2.16245 A12 2.03369 -0.00261 -0.00007 0.00097 0.00090 2.03459 A13 2.10790 0.00089 -0.00010 0.00060 0.00050 2.10840 A14 2.08888 -0.00048 0.00040 -0.00056 -0.00016 2.08872 A15 2.08640 -0.00041 -0.00030 -0.00003 -0.00034 2.08606 A16 2.09009 -0.00009 0.00003 -0.00021 -0.00018 2.08991 A17 2.09559 0.00007 0.00034 0.00004 0.00038 2.09597 A18 2.09750 0.00002 -0.00037 0.00017 -0.00020 2.09730 A19 1.91588 0.00015 0.00015 -0.00084 -0.00069 1.91519 A20 1.93757 0.00007 0.00232 -0.00061 0.00172 1.93929 A21 1.85408 -0.00010 0.00020 -0.00032 -0.00011 1.85397 A22 1.92566 -0.00062 0.00038 0.00014 0.00051 1.92617 A23 2.00644 0.00545 0.00242 -0.00095 0.00147 2.00791 A24 1.95466 -0.00196 -0.00132 -0.00031 -0.00163 1.95303 A25 1.87525 -0.00170 -0.00223 0.00348 0.00125 1.87649 A26 1.91392 0.00015 -0.00008 -0.00237 -0.00245 1.91146 A27 1.78111 -0.00145 0.00074 0.00002 0.00075 1.78186 A28 2.07176 0.00216 0.00321 -0.00666 -0.00345 2.06830 A29 1.91892 0.00053 0.00298 -0.00207 0.00091 1.91984 D1 -0.00006 -0.00001 -0.00019 -0.00024 -0.00043 -0.00049 D2 3.13966 -0.00010 -0.00048 -0.00089 -0.00137 3.13829 D3 -3.14136 0.00006 0.00023 0.00082 0.00105 -3.14032 D4 -0.00164 -0.00003 -0.00006 0.00017 0.00011 -0.00154 D5 -0.00178 0.00003 -0.00100 0.00003 -0.00097 -0.00275 D6 -3.14053 0.00001 -0.00085 0.00007 -0.00078 -3.14131 D7 3.13952 -0.00004 -0.00142 -0.00103 -0.00245 3.13708 D8 0.00077 -0.00006 -0.00127 -0.00099 -0.00226 -0.00149 D9 0.00042 -0.00004 0.00152 0.00009 0.00161 0.00204 D10 -3.11802 -0.00021 0.00079 -0.00264 -0.00185 -3.11987 D11 -3.13930 0.00005 0.00181 0.00074 0.00255 -3.13674 D12 0.02545 -0.00012 0.00108 -0.00199 -0.00091 0.02454 D13 0.00104 0.00006 -0.00166 0.00027 -0.00139 -0.00035 D14 3.11979 0.00007 -0.00290 -0.00348 -0.00638 3.11341 D15 3.11832 0.00020 -0.00084 0.00311 0.00227 3.12059 D16 -0.04612 0.00021 -0.00208 -0.00064 -0.00272 -0.04884 D17 1.47083 0.00032 0.02009 -0.01117 0.00891 1.47974 D18 -0.57378 0.00031 0.01834 -0.00990 0.00844 -0.56534 D19 -1.64674 0.00016 0.01929 -0.01399 0.00530 -1.64144 D20 2.59184 0.00015 0.01755 -0.01272 0.00483 2.59667 D21 -0.00291 -0.00005 0.00049 -0.00049 0.00000 -0.00291 D22 3.13503 0.00003 0.00076 0.00055 0.00131 3.13634 D23 -3.12332 -0.00013 0.00164 0.00301 0.00466 -3.11866 D24 0.01462 -0.00005 0.00192 0.00405 0.00597 0.02058 D25 -1.95623 -0.00091 -0.01577 0.02132 0.00556 -1.95067 D26 0.16741 0.00031 -0.01666 0.02532 0.00866 0.17607 D27 2.18975 0.00071 -0.01501 0.02448 0.00947 2.19921 D28 1.16315 -0.00088 -0.01698 0.01766 0.00068 1.16383 D29 -2.99640 0.00033 -0.01787 0.02166 0.00379 -2.99261 D30 -0.97406 0.00073 -0.01622 0.02081 0.00459 -0.96947 D31 0.00328 0.00000 0.00085 0.00034 0.00119 0.00447 D32 -3.14116 0.00002 0.00070 0.00029 0.00100 -3.14016 D33 -3.13467 -0.00008 0.00057 -0.00069 -0.00012 -3.13478 D34 0.00408 -0.00005 0.00043 -0.00074 -0.00031 0.00377 D35 -0.77939 -0.00135 0.01678 -0.02759 -0.01082 -0.79021 D36 1.37137 0.00026 0.01720 -0.02541 -0.00820 1.36317 D37 -2.89911 -0.00088 0.01658 -0.02671 -0.01012 -2.90923 D38 -0.90442 0.00080 -0.00168 0.00960 0.00792 -0.89650 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.011363 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-2.062302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019711 0.035289 0.045602 2 6 0 0.011712 0.088484 1.437610 3 6 0 1.217866 0.107672 2.165334 4 6 0 2.438720 0.074979 1.471307 5 6 0 2.435456 0.023361 0.065437 6 6 0 1.237165 0.000860 -0.644854 7 1 0 1.027394 -0.895760 4.041818 8 1 0 -0.919032 0.022138 -0.505602 9 1 0 -0.938033 0.118199 1.969032 10 6 0 1.137946 0.136434 3.652911 11 6 0 3.785330 0.126361 2.139649 12 1 0 3.380886 0.002881 -0.475795 13 1 0 1.246716 -0.040446 -1.732170 14 1 0 4.296811 1.087164 1.906881 15 8 0 3.760783 -0.014182 3.560049 16 16 0 2.616598 0.864290 4.436873 17 8 0 2.673571 2.276732 4.059469 18 1 0 4.432447 -0.722143 1.833102 19 1 0 0.242769 0.693221 3.993801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393047 0.000000 3 C 2.435996 1.408814 0.000000 4 C 2.808169 2.427279 1.404716 0.000000 5 C 2.415855 2.785971 2.428827 1.406822 0.000000 6 C 1.400039 2.417864 2.812283 2.434618 1.393169 7 H 4.225166 2.963486 2.136434 3.088965 4.317295 8 H 1.088686 2.155634 3.421629 3.896853 3.402745 9 H 2.150286 1.088719 2.164843 3.413511 3.874673 10 C 3.778011 2.485611 1.490001 2.540706 3.816581 11 C 4.309665 3.838552 2.567661 1.504220 2.476919 12 H 3.401529 3.875536 3.415435 2.164274 1.089582 13 H 2.161423 3.404315 3.900424 3.420009 2.156052 14 H 4.781672 4.424890 3.241313 2.160265 2.826171 15 O 5.133167 4.309387 2.902844 2.473589 3.737676 16 S 5.168591 4.047578 2.772871 3.073961 4.455270 17 O 5.308311 4.329904 3.226708 3.406090 4.592023 18 H 4.820902 4.511810 3.336540 2.177440 2.769186 19 H 4.008854 2.636894 2.153364 3.401088 4.548476 6 7 8 9 10 6 C 0.000000 7 H 4.776278 0.000000 8 H 2.160794 5.030919 0.000000 9 H 3.402595 3.031082 2.476570 0.000000 10 C 4.301048 1.108556 4.640847 2.673102 0.000000 11 C 3.776553 3.502740 5.398078 4.726450 3.049378 12 H 2.150378 5.172554 4.300065 4.964226 4.700514 13 H 1.088142 5.841113 2.489750 4.300836 5.389083 14 H 4.129509 4.379388 5.844603 5.324129 3.732417 15 O 4.904089 2.912163 6.199315 4.962633 2.628798 16 S 5.335944 2.404042 6.134979 4.391161 1.825043 17 O 5.419733 3.574202 6.231361 4.698178 2.665391 18 H 4.107655 4.062383 5.887429 5.437527 3.860388 19 H 4.794299 1.772796 4.695185 2.413428 1.107953 11 12 13 14 15 11 C 0.000000 12 H 2.649410 0.000000 13 H 4.632858 2.476900 0.000000 14 H 1.113076 2.773398 4.880295 0.000000 15 O 1.427547 4.053721 5.859079 2.057488 0.000000 16 S 2.680991 5.045837 6.383747 3.045267 1.688103 17 O 3.089630 5.122432 6.399087 2.946797 2.584519 18 H 1.110265 2.638645 4.829571 1.815883 1.983605 19 H 4.038434 5.504692 5.859430 4.576645 3.614551 16 17 18 19 16 S 0.000000 17 O 1.463104 0.000000 18 H 3.548760 4.128390 0.000000 19 H 2.420876 2.901830 4.921918 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 -2.946312 -0.865149 0.136358 2 6 0 -1.709053 -1.443482 -0.138055 3 6 0 -0.553874 -0.647483 -0.267300 4 6 0 -0.659135 0.744843 -0.113764 5 6 0 -1.913064 1.318409 0.165218 6 6 0 -3.050207 0.522846 0.287306 7 1 0 0.818148 -1.466170 -1.685629 8 1 0 -3.831607 -1.491037 0.235126 9 1 0 -1.633787 -2.523671 -0.251346 10 6 0 0.732499 -1.326996 -0.589184 11 6 0 0.509374 1.688578 -0.195189 12 1 0 -1.996925 2.397603 0.289702 13 1 0 -4.015204 0.977556 0.501953 14 1 0 0.716026 2.136108 0.802784 15 8 0 1.725076 1.106035 -0.664875 16 16 0 2.197300 -0.388393 -0.037675 17 8 0 2.177080 -0.346265 1.424683 18 1 0 0.337585 2.497438 -0.936082 19 1 0 0.770353 -2.341095 -0.144517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1298878 0.7410583 0.6194899 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 343.2276349068 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000190 0.000034 0.000266 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779892956760E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000095449 -0.000027539 -0.000094581 2 6 0.000053096 0.000010720 0.000075664 3 6 0.000016791 -0.000053086 0.000005346 4 6 -0.000378804 -0.000294607 -0.000487207 5 6 -0.000021249 0.000027651 0.000316516 6 6 -0.000057519 -0.000009539 -0.000141974 7 1 0.000048705 -0.000298483 0.000186629 8 1 -0.000085518 0.000019664 -0.000006852 9 1 -0.000045002 -0.000009322 0.000026987 10 6 0.000253029 0.000895525 0.000113278 11 6 0.000122445 0.001242853 0.001017325 12 1 0.000109526 -0.000000915 -0.000041255 13 1 0.000009029 0.000004957 -0.000094202 14 1 -0.000035796 -0.000492968 0.000088314 15 8 -0.000205120 0.000012815 0.000423159 16 16 0.000106634 -0.000850916 -0.001086903 17 8 -0.000169352 0.000144661 -0.000017889 18 1 0.000171125 -0.000246716 -0.000321914 19 1 0.000203431 -0.000074756 0.000039559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242853 RMS 0.000348899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185033 RMS 0.000526201 Search for a local minimum. Step number 30 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 27 26 28 29 30 DE= -2.14D-05 DEPred=-2.06D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 9.7268D-01 9.3404D-02 Trust test= 1.04D+00 RLast= 3.11D-02 DXMaxT set to 5.78D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 0 -1 1 0 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00791 0.01825 0.01951 0.02017 Eigenvalues --- 0.02127 0.02153 0.02182 0.02232 0.02330 Eigenvalues --- 0.03048 0.05855 0.06907 0.07409 0.10115 Eigenvalues --- 0.11368 0.13511 0.15372 0.15993 0.16002 Eigenvalues --- 0.16019 0.16608 0.17202 0.18231 0.21991 Eigenvalues --- 0.22287 0.23711 0.24149 0.25198 0.31388 Eigenvalues --- 0.32766 0.33650 0.33684 0.33711 0.34262 Eigenvalues --- 0.36490 0.37361 0.37832 0.39797 0.40330 Eigenvalues --- 0.41259 0.41602 0.42262 0.45655 0.47979 Eigenvalues --- 0.48664 0.51262 0.54837 0.91512 1.05385 Eigenvalues --- 9.23038 RFO step: Lambda=-1.20014024D-05 EMin= 1.21452998D-03 Quartic linear search produced a step of 0.05728. Iteration 1 RMS(Cart)= 0.00212260 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00028 0.00002 0.00014 0.00016 2.63264 R2 2.64569 0.00033 -0.00001 0.00017 0.00016 2.64585 R3 2.05732 0.00008 0.00001 0.00018 0.00019 2.05751 R4 2.66227 0.00000 -0.00003 0.00005 0.00002 2.66229 R5 2.05738 0.00005 0.00001 0.00016 0.00017 2.05755 R6 2.65453 -0.00045 0.00002 -0.00001 0.00000 2.65453 R7 2.81569 0.00032 -0.00002 0.00002 0.00000 2.81570 R8 2.65851 -0.00022 -0.00004 -0.00037 -0.00040 2.65810 R9 2.84256 0.00003 0.00004 0.00114 0.00119 2.84375 R10 2.63271 0.00031 0.00002 0.00018 0.00020 2.63290 R11 2.05901 0.00012 0.00002 0.00038 0.00040 2.05941 R12 2.05629 0.00009 0.00002 0.00023 0.00024 2.05653 R13 2.09487 0.00034 0.00007 0.00121 0.00128 2.09614 R14 2.09373 -0.00019 -0.00004 -0.00021 -0.00025 2.09348 R15 2.10341 -0.00046 -0.00004 -0.00144 -0.00148 2.10193 R16 2.69767 -0.00061 0.00001 -0.00065 -0.00064 2.69704 R17 2.09810 0.00038 0.00004 0.00122 0.00126 2.09935 R18 3.19005 -0.00090 0.00005 -0.00163 -0.00157 3.18848 R19 2.76487 0.00014 0.00005 0.00061 0.00066 2.76552 A1 2.09293 0.00000 -0.00001 -0.00018 -0.00019 2.09274 A2 2.09605 -0.00004 -0.00002 -0.00012 -0.00014 2.09591 A3 2.09420 0.00004 0.00003 0.00030 0.00033 2.09453 A4 2.10804 -0.00015 0.00001 0.00019 0.00020 2.10824 A5 2.08726 0.00008 -0.00001 -0.00003 -0.00004 2.08721 A6 2.08789 0.00007 0.00000 -0.00016 -0.00016 2.08773 A7 2.08123 0.00005 0.00001 -0.00006 -0.00005 2.08118 A8 2.06015 0.00084 0.00006 0.00014 0.00020 2.06035 A9 2.14163 -0.00089 -0.00007 -0.00006 -0.00012 2.14151 A10 2.08584 0.00041 -0.00002 -0.00009 -0.00011 2.08573 A11 2.16245 -0.00183 -0.00003 -0.00053 -0.00057 2.16188 A12 2.03459 0.00143 0.00005 0.00062 0.00067 2.03526 A13 2.10840 -0.00025 0.00003 0.00033 0.00036 2.10876 A14 2.08872 0.00010 -0.00001 -0.00029 -0.00030 2.08842 A15 2.08606 0.00014 -0.00002 -0.00004 -0.00006 2.08601 A16 2.08991 -0.00005 -0.00001 -0.00019 -0.00020 2.08972 A17 2.09597 0.00004 0.00002 0.00014 0.00016 2.09613 A18 2.09730 0.00002 -0.00001 0.00004 0.00003 2.09733 A19 1.91519 0.00012 -0.00004 -0.00012 -0.00016 1.91503 A20 1.93929 0.00020 0.00010 0.00072 0.00082 1.94011 A21 1.85397 -0.00003 -0.00001 -0.00006 -0.00007 1.85390 A22 1.92617 0.00033 0.00003 0.00130 0.00132 1.92750 A23 2.00791 -0.00219 0.00008 0.00073 0.00082 2.00873 A24 1.95303 0.00063 -0.00009 -0.00238 -0.00248 1.95056 A25 1.87649 0.00099 0.00007 0.00049 0.00056 1.87705 A26 1.91146 -0.00022 -0.00014 -0.00161 -0.00175 1.90971 A27 1.78186 0.00052 0.00004 0.00140 0.00145 1.78331 A28 2.06830 -0.00201 -0.00020 -0.00201 -0.00221 2.06609 A29 1.91984 0.00039 0.00005 0.00053 0.00058 1.92042 D1 -0.00049 -0.00005 -0.00002 0.00005 0.00003 -0.00047 D2 3.13829 -0.00011 -0.00008 -0.00047 -0.00055 3.13774 D3 -3.14032 0.00003 0.00006 0.00079 0.00085 -3.13947 D4 -0.00154 -0.00004 0.00001 0.00026 0.00027 -0.00127 D5 -0.00275 0.00005 -0.00006 0.00033 0.00027 -0.00247 D6 -3.14131 0.00006 -0.00004 0.00022 0.00018 -3.14113 D7 3.13708 -0.00002 -0.00014 -0.00040 -0.00054 3.13653 D8 -0.00149 -0.00002 -0.00013 -0.00051 -0.00064 -0.00213 D9 0.00204 -0.00005 0.00009 -0.00064 -0.00055 0.00149 D10 -3.11987 -0.00025 -0.00011 -0.00211 -0.00222 -3.12209 D11 -3.13674 0.00001 0.00015 -0.00011 0.00003 -3.13671 D12 0.02454 -0.00018 -0.00005 -0.00159 -0.00164 0.02290 D13 -0.00035 0.00015 -0.00008 0.00084 0.00076 0.00041 D14 3.11341 0.00006 -0.00037 0.00106 0.00070 3.11411 D15 3.12059 0.00037 0.00013 0.00239 0.00252 3.12311 D16 -0.04884 0.00028 -0.00016 0.00261 0.00246 -0.04638 D17 1.47974 0.00020 0.00051 -0.00296 -0.00245 1.47729 D18 -0.56534 0.00005 0.00048 -0.00324 -0.00276 -0.56809 D19 -1.64144 -0.00001 0.00030 -0.00449 -0.00419 -1.64562 D20 2.59667 -0.00017 0.00028 -0.00477 -0.00449 2.59218 D21 -0.00291 -0.00014 0.00000 -0.00047 -0.00047 -0.00337 D22 3.13634 -0.00008 0.00008 -0.00001 0.00006 3.13640 D23 -3.11866 -0.00001 0.00027 -0.00066 -0.00039 -3.11906 D24 0.02058 0.00005 0.00034 -0.00020 0.00014 0.02072 D25 -1.95067 0.00055 0.00032 -0.00032 0.00000 -1.95067 D26 0.17607 0.00052 0.00050 0.00188 0.00237 0.17844 D27 2.19921 0.00017 0.00054 0.00248 0.00302 2.20223 D28 1.16383 0.00045 0.00004 -0.00010 -0.00007 1.16376 D29 -2.99261 0.00042 0.00022 0.00209 0.00230 -2.99031 D30 -0.96947 0.00007 0.00026 0.00269 0.00295 -0.96651 D31 0.00447 0.00004 0.00007 -0.00012 -0.00005 0.00441 D32 -3.14016 0.00004 0.00006 -0.00001 0.00005 -3.14011 D33 -3.13478 -0.00002 -0.00001 -0.00058 -0.00058 -3.13537 D34 0.00377 -0.00002 -0.00002 -0.00047 -0.00048 0.00329 D35 -0.79021 0.00087 -0.00062 -0.00214 -0.00276 -0.79297 D36 1.36317 0.00055 -0.00047 0.00042 -0.00005 1.36313 D37 -2.90923 0.00091 -0.00058 -0.00056 -0.00114 -2.91037 D38 -0.89650 0.00027 0.00045 -0.00018 0.00027 -0.89622 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.008919 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-6.065217D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019406 0.033703 0.045115 2 6 0 0.011450 0.086627 1.437220 3 6 0 1.217502 0.107109 2.165096 4 6 0 2.438441 0.075326 1.471172 5 6 0 2.435182 0.024250 0.065496 6 6 0 1.237054 0.000815 -0.645244 7 1 0 1.024553 -0.893585 4.043237 8 1 0 -0.919521 0.020349 -0.505973 9 1 0 -0.938384 0.115669 1.968704 10 6 0 1.137655 0.138416 3.652628 11 6 0 3.785143 0.127303 2.140697 12 1 0 3.380960 0.004418 -0.475579 13 1 0 1.246963 -0.040115 -1.732700 14 1 0 4.297002 1.087393 1.909565 15 8 0 3.761178 -0.016636 3.560429 16 16 0 2.617603 0.861909 4.436370 17 8 0 2.675855 2.275106 4.060638 18 1 0 4.432449 -0.720462 1.830125 19 1 0 0.244328 0.697941 3.993459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393133 0.000000 3 C 2.436215 1.408823 0.000000 4 C 2.808398 2.427255 1.404718 0.000000 5 C 2.415880 2.785676 2.428566 1.406607 0.000000 6 C 1.400123 2.417876 2.812417 2.434768 1.393273 7 H 4.225538 2.962857 2.136828 3.090856 4.319111 8 H 1.088788 2.155713 3.421842 3.897182 3.403031 9 H 2.150413 1.088809 2.164830 3.413519 3.874468 10 C 3.778306 2.485770 1.490003 2.540625 3.816298 11 C 4.310568 3.838918 2.567837 1.504850 2.477796 12 H 3.401768 3.875455 3.415298 2.164072 1.089794 13 H 2.161706 3.404548 3.900687 3.420196 2.156273 14 H 4.783750 4.426126 3.241847 2.161184 2.827939 15 O 5.134280 4.310353 2.903887 2.474487 3.738248 16 S 5.169107 4.048209 2.772849 3.072981 4.454154 17 O 5.310841 4.332530 3.228015 3.405984 4.591888 18 H 4.819749 4.511208 3.336610 2.176739 2.767235 19 H 4.010140 2.638616 2.153848 3.400546 4.547812 6 7 8 9 10 6 C 0.000000 7 H 4.777757 0.000000 8 H 2.161156 5.030906 0.000000 9 H 3.402712 3.029093 2.476584 0.000000 10 C 4.301223 1.109231 4.641107 2.673211 0.000000 11 C 3.777595 3.504673 5.399089 4.726672 3.048812 12 H 2.150612 5.174820 4.300618 4.964235 4.700262 13 H 1.088271 5.842887 2.490415 4.301209 5.389395 14 H 4.131704 4.380155 5.846838 5.325130 3.730991 15 O 4.905017 2.913977 6.200479 4.963566 2.629718 16 S 5.335747 2.402940 6.135651 4.392185 1.824263 17 O 5.421058 3.573192 6.234147 4.701285 2.664202 18 H 4.105878 4.067136 5.886403 5.437294 3.861976 19 H 4.794690 1.773185 4.696654 2.416088 1.107821 11 12 13 14 15 11 C 0.000000 12 H 2.650163 0.000000 13 H 4.633960 2.477151 0.000000 14 H 1.112292 2.775046 4.882633 0.000000 15 O 1.427211 4.053932 5.859952 2.057022 0.000000 16 S 2.678229 5.044328 6.383550 3.042362 1.687270 17 O 3.087029 5.121568 6.400370 2.943789 2.584611 18 H 1.110930 2.635782 4.827413 1.814661 1.984925 19 H 4.036797 5.503793 5.859940 4.573670 3.614744 16 17 18 19 16 S 0.000000 17 O 1.463452 0.000000 18 H 3.548250 4.127255 0.000000 19 H 2.419812 2.899015 4.922625 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 -2.947575 -0.863951 0.135490 2 6 0 -1.710473 -1.442977 -0.138604 3 6 0 -0.554547 -0.647884 -0.266843 4 6 0 -0.658893 0.744511 -0.113280 5 6 0 -1.912337 1.318674 0.165577 6 6 0 -3.050387 0.524139 0.287084 7 1 0 0.818387 -1.471257 -1.682168 8 1 0 -3.833193 -1.489568 0.234204 9 1 0 -1.635795 -2.523295 -0.251919 10 6 0 0.732097 -1.328378 -0.585567 11 6 0 0.511269 1.687200 -0.194698 12 1 0 -1.995314 2.398156 0.290013 13 1 0 -4.015118 0.979752 0.501662 14 1 0 0.719368 2.134977 0.801988 15 8 0 1.725768 1.105018 -0.666918 16 16 0 2.196666 -0.388357 -0.038454 17 8 0 2.178321 -0.344972 1.424240 18 1 0 0.336684 2.497428 -0.934438 19 1 0 0.770680 -2.340848 -0.137590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1309844 0.7408955 0.6193913 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 343.2246314509 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000288 -0.000042 0.000162 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779976214567E-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 -0.000011714 0.000012010 -0.000089315 2 6 0.000027004 0.000021910 0.000098130 3 6 -0.000062450 0.000082721 0.000008800 4 6 -0.000169450 -0.000159112 -0.000091091 5 6 0.000111645 -0.000051753 0.000127614 6 6 -0.000107993 -0.000020548 -0.000076713 7 1 -0.000001896 -0.000066105 0.000052964 8 1 -0.000015189 -0.000010247 0.000008048 9 1 -0.000009214 -0.000022638 0.000001327 10 6 0.000200592 0.000311576 0.000118360 11 6 0.000109588 0.000562335 0.000279654 12 1 0.000017859 0.000022520 -0.000019395 13 1 0.000004849 0.000014161 -0.000010584 14 1 -0.000010885 -0.000141327 0.000023542 15 8 -0.000206288 -0.000107492 0.000198808 16 16 0.000052335 -0.000241925 -0.000539330 17 8 -0.000108847 -0.000067748 0.000013136 18 1 0.000059975 -0.000091894 -0.000077250 19 1 0.000120079 -0.000046444 -0.000026706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562335 RMS 0.000146746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339613 RMS 0.000287433 Search for a local minimum. Step number 31 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 27 26 28 29 30 31 DE= -8.33D-06 DEPred=-6.07D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 9.7268D-01 3.6163D-02 Trust test= 1.37D+00 RLast= 1.21D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00783 0.01833 0.01944 0.02028 Eigenvalues --- 0.02128 0.02152 0.02175 0.02255 0.02353 Eigenvalues --- 0.03043 0.05628 0.06686 0.07478 0.10271 Eigenvalues --- 0.11343 0.13530 0.15036 0.15996 0.16002 Eigenvalues --- 0.16023 0.16435 0.17249 0.18195 0.21916 Eigenvalues --- 0.22027 0.23568 0.24082 0.25263 0.30920 Eigenvalues --- 0.31489 0.33651 0.33685 0.33707 0.34212 Eigenvalues --- 0.36527 0.37455 0.37777 0.39820 0.40344 Eigenvalues --- 0.41324 0.41543 0.42281 0.45108 0.48361 Eigenvalues --- 0.48948 0.49837 0.55073 0.90505 1.03078 Eigenvalues --- 8.06758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-3.54878797D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59665 -0.59665 Iteration 1 RMS(Cart)= 0.01314802 RMS(Int)= 0.00008527 Iteration 2 RMS(Cart)= 0.00011958 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 0.00016 0.00010 -0.00018 -0.00008 2.63256 R2 2.64585 0.00013 0.00010 0.00020 0.00029 2.64614 R3 2.05751 0.00001 0.00011 0.00002 0.00013 2.05764 R4 2.66229 -0.00005 0.00001 0.00036 0.00037 2.66266 R5 2.05755 0.00001 0.00010 0.00001 0.00011 2.05766 R6 2.65453 -0.00025 0.00000 -0.00011 -0.00011 2.65442 R7 2.81570 0.00013 0.00000 0.00025 0.00025 2.81595 R8 2.65810 -0.00010 -0.00024 0.00024 0.00000 2.65810 R9 2.84375 -0.00014 0.00071 0.00017 0.00088 2.84463 R10 2.63290 0.00018 0.00012 -0.00009 0.00003 2.63293 R11 2.05941 0.00002 0.00024 0.00003 0.00027 2.05968 R12 2.05653 0.00001 0.00015 0.00001 0.00016 2.05669 R13 2.09614 0.00008 0.00076 0.00007 0.00083 2.09697 R14 2.09348 -0.00013 -0.00015 0.00047 0.00033 2.09380 R15 2.10193 -0.00013 -0.00088 0.00006 -0.00083 2.10110 R16 2.69704 -0.00028 -0.00038 -0.00037 -0.00075 2.69629 R17 2.09935 0.00013 0.00075 0.00008 0.00083 2.10018 R18 3.18848 -0.00040 -0.00094 0.00119 0.00025 3.18872 R19 2.76552 -0.00007 0.00039 0.00014 0.00053 2.76606 A1 2.09274 0.00002 -0.00012 -0.00004 -0.00015 2.09259 A2 2.09591 -0.00003 -0.00008 0.00008 -0.00001 2.09591 A3 2.09453 0.00000 0.00020 -0.00004 0.00016 2.09469 A4 2.10824 -0.00010 0.00012 0.00022 0.00033 2.10857 A5 2.08721 0.00005 -0.00002 -0.00007 -0.00009 2.08712 A6 2.08773 0.00006 -0.00009 -0.00015 -0.00024 2.08749 A7 2.08118 0.00003 -0.00003 -0.00025 -0.00028 2.08090 A8 2.06035 0.00046 0.00012 -0.00144 -0.00133 2.05902 A9 2.14151 -0.00049 -0.00007 0.00168 0.00160 2.14311 A10 2.08573 0.00025 -0.00007 0.00008 0.00001 2.08574 A11 2.16188 -0.00100 -0.00034 -0.00024 -0.00058 2.16130 A12 2.03526 0.00075 0.00040 0.00018 0.00058 2.03584 A13 2.10876 -0.00019 0.00021 0.00009 0.00030 2.10906 A14 2.08842 0.00010 -0.00018 -0.00014 -0.00032 2.08809 A15 2.08601 0.00009 -0.00003 0.00005 0.00002 2.08603 A16 2.08972 -0.00001 -0.00012 -0.00009 -0.00021 2.08951 A17 2.09613 0.00001 0.00010 -0.00006 0.00004 2.09617 A18 2.09733 0.00000 0.00002 0.00015 0.00017 2.09751 A19 1.91503 0.00005 -0.00010 -0.00031 -0.00040 1.91463 A20 1.94011 0.00002 0.00049 -0.00202 -0.00153 1.93857 A21 1.85390 -0.00001 -0.00004 -0.00042 -0.00047 1.85344 A22 1.92750 0.00019 0.00079 0.00009 0.00088 1.92837 A23 2.00873 -0.00134 0.00049 -0.00222 -0.00173 2.00700 A24 1.95056 0.00043 -0.00148 0.00067 -0.00081 1.94975 A25 1.87705 0.00059 0.00033 0.00227 0.00260 1.87965 A26 1.90971 -0.00010 -0.00105 -0.00056 -0.00160 1.90811 A27 1.78331 0.00027 0.00086 -0.00020 0.00067 1.78397 A28 2.06609 -0.00102 -0.00132 -0.00377 -0.00509 2.06100 A29 1.92042 0.00021 0.00035 -0.00133 -0.00098 1.91944 D1 -0.00047 -0.00002 0.00002 0.00041 0.00043 -0.00004 D2 3.13774 -0.00004 -0.00033 0.00102 0.00069 3.13843 D3 -3.13947 0.00000 0.00050 -0.00008 0.00042 -3.13905 D4 -0.00127 -0.00001 0.00016 0.00052 0.00068 -0.00059 D5 -0.00247 0.00002 0.00016 0.00080 0.00096 -0.00151 D6 -3.14113 0.00003 0.00011 0.00081 0.00091 -3.14022 D7 3.13653 0.00000 -0.00032 0.00130 0.00097 3.13750 D8 -0.00213 0.00001 -0.00038 0.00130 0.00092 -0.00121 D9 0.00149 -0.00003 -0.00033 -0.00149 -0.00181 -0.00032 D10 -3.12209 -0.00010 -0.00132 -0.00012 -0.00145 -3.12353 D11 -3.13671 -0.00001 0.00002 -0.00209 -0.00208 -3.13879 D12 0.02290 -0.00008 -0.00098 -0.00073 -0.00171 0.02119 D13 0.00041 0.00007 0.00045 0.00134 0.00180 0.00221 D14 3.11411 0.00002 0.00042 0.00211 0.00253 3.11663 D15 3.12311 0.00016 0.00150 -0.00012 0.00138 3.12449 D16 -0.04638 0.00011 0.00147 0.00064 0.00211 -0.04427 D17 1.47729 0.00005 -0.00146 -0.01929 -0.02075 1.45654 D18 -0.56809 0.00001 -0.00164 -0.01736 -0.01901 -0.58710 D19 -1.64562 -0.00003 -0.00250 -0.01785 -0.02035 -1.66597 D20 2.59218 -0.00007 -0.00268 -0.01592 -0.01860 2.57358 D21 -0.00337 -0.00007 -0.00028 -0.00015 -0.00043 -0.00380 D22 3.13640 -0.00005 0.00004 -0.00090 -0.00086 3.13554 D23 -3.11906 0.00001 -0.00023 -0.00085 -0.00109 -3.12015 D24 0.02072 0.00002 0.00008 -0.00161 -0.00152 0.01920 D25 -1.95067 0.00033 0.00000 0.01765 0.01765 -1.93302 D26 0.17844 0.00028 0.00142 0.01910 0.02052 0.19896 D27 2.20223 0.00003 0.00180 0.01784 0.01964 2.22187 D28 1.16376 0.00027 -0.00004 0.01839 0.01835 1.18212 D29 -2.99031 0.00022 0.00137 0.01984 0.02122 -2.96909 D30 -0.96651 -0.00002 0.00176 0.01858 0.02034 -0.94617 D31 0.00441 0.00002 -0.00003 -0.00093 -0.00096 0.00345 D32 -3.14011 0.00001 0.00003 -0.00094 -0.00091 -3.14103 D33 -3.13537 0.00001 -0.00035 -0.00018 -0.00053 -3.13590 D34 0.00329 0.00000 -0.00029 -0.00019 -0.00048 0.00281 D35 -0.79297 0.00046 -0.00165 -0.02003 -0.02167 -0.81465 D36 1.36313 0.00024 -0.00003 -0.01969 -0.01972 1.34341 D37 -2.91037 0.00047 -0.00068 -0.01953 -0.02020 -2.93057 D38 -0.89622 0.00020 0.00016 0.00603 0.00619 -0.89003 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.044572 0.001800 NO RMS Displacement 0.013192 0.001200 NO Predicted change in Energy=-4.418568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018806 0.026707 0.044019 2 6 0 0.011034 0.083091 1.435945 3 6 0 1.217122 0.109799 2.163934 4 6 0 2.437961 0.078495 1.469930 5 6 0 2.434597 0.023903 0.064389 6 6 0 1.236618 -0.004006 -0.646465 7 1 0 1.002866 -0.882928 4.044166 8 1 0 -0.920276 0.008954 -0.506817 9 1 0 -0.938858 0.109764 1.967571 10 6 0 1.135073 0.146435 3.651358 11 6 0 3.784705 0.133736 2.140151 12 1 0 3.380629 0.005261 -0.476569 13 1 0 1.246589 -0.046772 -1.733934 14 1 0 4.288083 1.101034 1.922979 15 8 0 3.760359 -0.034040 3.556858 16 16 0 2.624344 0.845715 4.441629 17 8 0 2.695364 2.261871 4.078344 18 1 0 4.440144 -0.703013 1.815516 19 1 0 0.249659 0.721528 3.987451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393089 0.000000 3 C 2.436576 1.409018 0.000000 4 C 2.808597 2.427170 1.404660 0.000000 5 C 2.415879 2.785378 2.428521 1.406605 0.000000 6 C 1.400278 2.417866 2.812770 2.434986 1.393286 7 H 4.218647 2.952921 2.136981 3.100085 4.325601 8 H 1.088858 2.155727 3.422215 3.897451 3.403186 9 H 2.150365 1.088867 2.164904 3.413434 3.874232 10 C 3.778000 2.485062 1.490136 2.541803 3.817083 11 C 4.311290 3.839150 2.567805 1.505314 2.478638 12 H 3.401959 3.875299 3.415252 2.163988 1.089935 13 H 2.161937 3.404643 3.901123 3.420497 2.156461 14 H 4.786585 4.423411 3.235956 2.161895 2.837248 15 O 5.132538 4.309227 2.903271 2.473191 3.736087 16 S 5.176734 4.055259 2.776642 3.074795 4.457759 17 O 5.332514 4.351435 3.237527 3.411336 4.603079 18 H 4.818602 4.514316 3.342145 2.176906 2.759904 19 H 4.010825 2.640971 2.153000 3.397068 4.544343 6 7 8 9 10 6 C 0.000000 7 H 4.777988 0.000000 8 H 2.161449 5.020496 0.000000 9 H 3.402767 3.011308 2.476511 0.000000 10 C 4.301654 1.109669 4.640451 2.671643 0.000000 11 C 3.778485 3.521010 5.399895 4.726776 3.050321 12 H 2.150752 5.184562 4.301013 4.964142 4.701301 13 H 1.088356 5.843373 2.490829 4.301375 5.389911 14 H 4.139395 4.384997 5.850090 5.320293 3.720218 15 O 4.902866 2.926064 6.198682 4.962777 2.633178 16 S 5.341958 2.403201 6.144235 4.399886 1.825225 17 O 5.439298 3.571481 6.258770 4.721705 2.663061 18 H 4.100310 4.100504 5.885086 5.442186 3.874967 19 H 4.793085 1.773362 4.698399 2.422135 1.107993 11 12 13 14 15 11 C 0.000000 12 H 2.650850 0.000000 13 H 4.634993 2.477459 0.000000 14 H 1.111853 2.789627 4.892970 0.000000 15 O 1.426815 4.051453 5.857618 2.058264 0.000000 16 S 2.673977 5.046484 6.390018 3.029326 1.687400 17 O 3.077696 5.129241 6.419608 2.920599 2.584060 18 H 1.111367 2.622570 4.819548 1.813630 1.985423 19 H 4.031696 5.499408 5.858191 4.551367 3.616810 16 17 18 19 16 S 0.000000 17 O 1.463734 0.000000 18 H 3.548543 4.117667 0.000000 19 H 2.420915 2.891781 4.930191 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 -2.952770 -0.861294 0.132306 2 6 0 -1.715372 -1.442749 -0.135003 3 6 0 -0.556914 -0.650144 -0.257811 4 6 0 -0.659785 0.742691 -0.107825 5 6 0 -1.913553 1.319413 0.164196 6 6 0 -3.053693 0.527297 0.282004 7 1 0 0.811453 -1.500221 -1.661959 8 1 0 -3.840029 -1.485297 0.227188 9 1 0 -1.642239 -2.523315 -0.247515 10 6 0 0.729397 -1.335653 -0.567633 11 6 0 0.512942 1.683104 -0.187224 12 1 0 -1.994929 2.399389 0.286616 13 1 0 -4.018524 0.984958 0.492157 14 1 0 0.730390 2.119237 0.812137 15 8 0 1.719718 1.101678 -0.678585 16 16 0 2.199142 -0.387389 -0.046008 17 8 0 2.195783 -0.333716 1.416738 18 1 0 0.333648 2.503335 -0.915381 19 1 0 0.768430 -2.339551 -0.100393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1376808 0.7391354 0.6178253 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 343.1648081340 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001614 -0.000704 0.000072 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780022059344E-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 0.000090566 0.000009417 -0.000127049 2 6 0.000042759 0.000026424 0.000138823 3 6 -0.000036493 0.000076257 0.000025858 4 6 -0.000051033 -0.000146852 0.000074034 5 6 0.000181899 -0.000000277 0.000070563 6 6 -0.000170727 0.000000436 -0.000004717 7 1 0.000025237 0.000122411 -0.000037841 8 1 0.000034315 -0.000010819 0.000019212 9 1 0.000010835 0.000005765 -0.000016963 10 6 0.000459733 0.000052939 0.000308294 11 6 0.000109378 0.000107620 -0.000323578 12 1 -0.000046842 0.000003018 -0.000002497 13 1 0.000007848 -0.000002615 0.000051553 14 1 -0.000013088 0.000070486 0.000026507 15 8 -0.000323207 0.000004532 0.000215337 16 16 -0.000526686 -0.000197763 -0.000549091 17 8 -0.000000214 -0.000131715 0.000053598 18 1 -0.000038349 0.000007767 0.000067942 19 1 0.000244068 0.000002969 0.000010014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549091 RMS 0.000160767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018646 RMS 0.000594382 Search for a local minimum. Step number 32 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 27 26 28 29 30 31 32 DE= -4.58D-06 DEPred=-4.42D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 9.7268D-01 2.1778D-01 Trust test= 1.04D+00 RLast= 7.26D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00111 0.00761 0.01834 0.01937 0.02028 Eigenvalues --- 0.02128 0.02151 0.02170 0.02242 0.02339 Eigenvalues --- 0.03055 0.05675 0.06431 0.07291 0.09867 Eigenvalues --- 0.11332 0.13446 0.14735 0.15995 0.16002 Eigenvalues --- 0.16029 0.16411 0.17107 0.18181 0.21062 Eigenvalues --- 0.22006 0.23429 0.24001 0.25279 0.29393 Eigenvalues --- 0.31523 0.33651 0.33685 0.33711 0.34234 Eigenvalues --- 0.36577 0.37481 0.37736 0.39831 0.40354 Eigenvalues --- 0.41201 0.41617 0.42322 0.45112 0.48340 Eigenvalues --- 0.48977 0.49543 0.55121 0.89916 1.02261 Eigenvalues --- 8.38741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.08527577D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76807 0.65741 -0.42548 Iteration 1 RMS(Cart)= 0.00128695 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000170 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 2.63256 0.00023 0.00009 0.00005 0.00013 2.63269 R2 2.64614 0.00015 0.00000 -0.00011 -0.00011 2.64603 R3 2.05764 -0.00004 0.00005 -0.00005 0.00000 2.05764 R4 2.66266 -0.00018 -0.00008 -0.00006 -0.00014 2.66252 R5 2.05766 -0.00002 0.00005 -0.00003 0.00001 2.05767 R6 2.65442 -0.00074 0.00003 0.00006 0.00009 2.65451 R7 2.81595 0.00024 -0.00006 0.00008 0.00003 2.81598 R8 2.65810 -0.00024 -0.00017 -0.00001 -0.00018 2.65792 R9 2.84463 -0.00094 0.00030 -0.00016 0.00014 2.84477 R10 2.63293 0.00014 0.00008 0.00007 0.00015 2.63308 R11 2.05968 -0.00004 0.00011 -0.00008 0.00003 2.05971 R12 2.05669 -0.00005 0.00007 -0.00007 0.00000 2.05669 R13 2.09697 -0.00013 0.00035 -0.00017 0.00018 2.09715 R14 2.09380 -0.00019 -0.00018 0.00008 -0.00010 2.09370 R15 2.10110 0.00005 -0.00044 0.00026 -0.00017 2.10092 R16 2.69629 -0.00023 -0.00010 0.00024 0.00014 2.69643 R17 2.10018 -0.00005 0.00034 -0.00018 0.00016 2.10034 R18 3.18872 -0.00008 -0.00073 0.00054 -0.00019 3.18854 R19 2.76606 -0.00014 0.00016 -0.00006 0.00010 2.76615 A1 2.09259 0.00011 -0.00005 0.00004 -0.00001 2.09258 A2 2.09591 -0.00005 -0.00006 -0.00002 -0.00008 2.09583 A3 2.09469 -0.00005 0.00010 -0.00002 0.00009 2.09477 A4 2.10857 -0.00029 0.00001 -0.00001 -0.00001 2.10856 A5 2.08712 0.00014 0.00000 -0.00005 -0.00005 2.08708 A6 2.08749 0.00016 -0.00001 0.00006 0.00005 2.08754 A7 2.08090 0.00004 0.00004 -0.00004 0.00000 2.08091 A8 2.05902 0.00112 0.00039 -0.00032 0.00008 2.05910 A9 2.14311 -0.00116 -0.00042 0.00035 -0.00007 2.14303 A10 2.08574 0.00062 -0.00005 0.00007 0.00002 2.08576 A11 2.16130 -0.00236 -0.00011 -0.00020 -0.00031 2.16099 A12 2.03584 0.00174 0.00015 0.00013 0.00028 2.03612 A13 2.10906 -0.00049 0.00008 -0.00008 0.00000 2.10906 A14 2.08809 0.00027 -0.00005 0.00013 0.00008 2.08817 A15 2.08603 0.00022 -0.00003 -0.00005 -0.00007 2.08595 A16 2.08951 0.00001 -0.00004 0.00002 -0.00001 2.08949 A17 2.09617 0.00000 0.00006 0.00001 0.00007 2.09624 A18 2.09751 -0.00001 -0.00003 -0.00003 -0.00006 2.09745 A19 1.91463 0.00003 0.00002 0.00000 0.00003 1.91465 A20 1.93857 0.00015 0.00070 -0.00077 -0.00006 1.93851 A21 1.85344 0.00002 0.00008 -0.00020 -0.00012 1.85332 A22 1.92837 0.00041 0.00036 -0.00004 0.00032 1.92870 A23 2.00700 -0.00302 0.00075 -0.00112 -0.00037 2.00663 A24 1.94975 0.00100 -0.00087 0.00076 -0.00010 1.94965 A25 1.87965 0.00111 -0.00037 0.00056 0.00019 1.87984 A26 1.90811 -0.00015 -0.00037 0.00001 -0.00037 1.90774 A27 1.78397 0.00073 0.00046 -0.00015 0.00031 1.78428 A28 2.06100 -0.00145 0.00024 -0.00110 -0.00086 2.06014 A29 1.91944 0.00002 0.00048 -0.00010 0.00037 1.91981 D1 -0.00004 -0.00003 -0.00009 0.00007 -0.00002 -0.00006 D2 3.13843 -0.00004 -0.00039 0.00034 -0.00005 3.13838 D3 -3.13905 -0.00001 0.00026 -0.00018 0.00008 -3.13897 D4 -0.00059 -0.00002 -0.00004 0.00009 0.00005 -0.00054 D5 -0.00151 0.00001 -0.00011 0.00012 0.00001 -0.00150 D6 -3.14022 0.00002 -0.00014 0.00020 0.00006 -3.14016 D7 3.13750 -0.00001 -0.00046 0.00037 -0.00009 3.13741 D8 -0.00121 0.00000 -0.00049 0.00045 -0.00004 -0.00125 D9 -0.00032 0.00000 0.00019 -0.00021 -0.00002 -0.00035 D10 -3.12353 -0.00007 -0.00061 0.00019 -0.00042 -3.12395 D11 -3.13879 0.00001 0.00049 -0.00049 0.00001 -3.13878 D12 0.02119 -0.00006 -0.00030 -0.00009 -0.00039 0.02080 D13 0.00221 0.00004 -0.00009 0.00017 0.00008 0.00229 D14 3.11663 -0.00004 -0.00029 0.00005 -0.00024 3.11639 D15 3.12449 0.00015 0.00075 -0.00025 0.00050 3.12499 D16 -0.04427 0.00006 0.00056 -0.00038 0.00018 -0.04409 D17 1.45654 0.00005 0.00377 -0.00565 -0.00188 1.45467 D18 -0.58710 -0.00008 0.00324 -0.00494 -0.00170 -0.58880 D19 -1.66597 -0.00004 0.00294 -0.00523 -0.00229 -1.66825 D20 2.57358 -0.00017 0.00240 -0.00452 -0.00212 2.57146 D21 -0.00380 -0.00007 -0.00010 0.00001 -0.00009 -0.00390 D22 3.13554 -0.00006 0.00023 -0.00025 -0.00002 3.13552 D23 -3.12015 0.00008 0.00009 0.00012 0.00021 -3.11994 D24 0.01920 0.00009 0.00041 -0.00013 0.00028 0.01948 D25 -1.93302 0.00063 -0.00409 0.00624 0.00214 -1.93088 D26 0.19896 0.00021 -0.00375 0.00613 0.00238 0.20134 D27 2.22187 -0.00015 -0.00327 0.00573 0.00246 2.22433 D28 1.18212 0.00053 -0.00428 0.00612 0.00183 1.18395 D29 -2.96909 0.00011 -0.00394 0.00601 0.00206 -2.96702 D30 -0.94617 -0.00025 -0.00346 0.00561 0.00214 -0.94403 D31 0.00345 0.00004 0.00020 -0.00015 0.00005 0.00350 D32 -3.14103 0.00002 0.00023 -0.00023 0.00000 -3.14103 D33 -3.13590 0.00003 -0.00013 0.00010 -0.00002 -3.13592 D34 0.00281 0.00001 -0.00009 0.00002 -0.00007 0.00274 D35 -0.81465 0.00087 0.00385 -0.00614 -0.00228 -0.81693 D36 1.34341 0.00016 0.00455 -0.00653 -0.00197 1.34143 D37 -2.93057 0.00076 0.00420 -0.00637 -0.00217 -2.93274 D38 -0.89003 -0.00005 -0.00132 0.00230 0.00098 -0.88905 Item Value Threshold Converged? Maximum Force 0.003019 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.004800 0.001800 NO RMS Displacement 0.001287 0.001200 NO Predicted change in Energy=-2.036705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018793 0.026202 0.043974 2 6 0 0.011137 0.082833 1.435962 3 6 0 1.217228 0.109805 2.163795 4 6 0 2.438049 0.078489 1.469666 5 6 0 2.434597 0.023723 0.064229 6 6 0 1.236502 -0.004464 -0.646577 7 1 0 1.001214 -0.881761 4.044555 8 1 0 -0.920380 0.008322 -0.506704 9 1 0 -0.938741 0.109517 1.967626 10 6 0 1.135423 0.147246 3.651227 11 6 0 3.784704 0.134322 2.140189 12 1 0 3.380566 0.005090 -0.476870 13 1 0 1.246469 -0.047365 -1.734039 14 1 0 4.287197 1.102365 1.924770 15 8 0 3.759867 -0.035994 3.556660 16 16 0 2.624119 0.843863 4.441483 17 8 0 2.695697 2.260346 4.079381 18 1 0 4.441263 -0.701071 1.814039 19 1 0 0.251114 0.724068 3.987087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393160 0.000000 3 C 2.436570 1.408944 0.000000 4 C 2.808581 2.427149 1.404706 0.000000 5 C 2.415890 2.785373 2.428493 1.406508 0.000000 6 C 1.400220 2.417873 2.812760 2.434970 1.393366 7 H 4.218316 2.952194 2.137083 3.101068 4.326371 8 H 1.088859 2.155743 3.422168 3.897436 3.403245 9 H 2.150406 1.088874 2.164875 3.413449 3.874234 10 C 3.778066 2.485069 1.490150 2.541805 3.817024 11 C 4.311368 3.839061 2.567701 1.505390 2.478837 12 H 3.401946 3.875309 3.415275 2.163961 1.089950 13 H 2.161928 3.404688 3.901111 3.420443 2.156495 14 H 4.786939 4.423015 3.235277 2.162126 2.838522 15 O 5.132101 4.308649 2.902816 2.473025 3.735904 16 S 5.176328 4.054627 2.775976 3.074429 4.457455 17 O 5.333078 4.351562 3.237309 3.411377 4.603488 18 H 4.818744 4.514805 3.342791 2.176964 2.759324 19 H 4.011125 2.641403 2.152926 3.396596 4.543886 6 7 8 9 10 6 C 0.000000 7 H 4.778255 0.000000 8 H 2.161451 5.019833 0.000000 9 H 3.402753 3.009932 2.476466 0.000000 10 C 4.301669 1.109762 4.640476 2.671720 0.000000 11 C 3.778711 3.522335 5.399976 4.726661 3.049933 12 H 2.150790 5.185663 4.301051 4.964159 4.701283 13 H 1.088354 5.843673 2.490921 4.301404 5.389926 14 H 4.140487 4.384966 5.850458 5.319587 3.718412 15 O 4.902608 2.926351 6.198194 4.962169 2.632533 16 S 5.341675 2.401906 6.143790 4.399228 1.823732 17 O 5.439972 3.570059 6.259377 4.721728 2.661385 18 H 4.100046 4.103875 5.885262 5.442893 3.876014 19 H 4.792973 1.773313 4.698814 2.423149 1.107938 11 12 13 14 15 11 C 0.000000 12 H 2.651231 0.000000 13 H 4.635223 2.477417 0.000000 14 H 1.111761 2.791750 4.894364 0.000000 15 O 1.426889 4.051533 5.857371 2.058398 0.000000 16 S 2.673267 5.046379 6.389780 3.027622 1.687301 17 O 3.076748 5.129780 6.420409 2.918243 2.584352 18 H 1.111452 2.621451 4.819014 1.813389 1.985788 19 H 4.030520 5.498846 5.858082 4.548211 3.615842 16 17 18 19 16 S 0.000000 17 O 1.463785 0.000000 18 H 3.548562 4.116888 0.000000 19 H 2.419087 2.888712 4.930569 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 -2.952770 -0.861428 0.131749 2 6 0 -1.715128 -1.442772 -0.135041 3 6 0 -0.556766 -0.650074 -0.257309 4 6 0 -0.659863 0.742795 -0.107356 5 6 0 -1.913703 1.319354 0.164174 6 6 0 -3.053892 0.527088 0.281456 7 1 0 0.811920 -1.502045 -1.660152 8 1 0 -3.839944 -1.485608 0.226279 9 1 0 -1.641873 -2.523341 -0.247514 10 6 0 0.729923 -1.335396 -0.566042 11 6 0 0.513182 1.682996 -0.186004 12 1 0 -1.995312 2.399328 0.286596 13 1 0 -4.018818 0.984712 0.491249 14 1 0 0.731706 2.117558 0.813704 15 8 0 1.719168 1.101560 -0.679503 16 16 0 2.198705 -0.387261 -0.046697 17 8 0 2.196359 -0.333575 1.416101 18 1 0 0.333422 2.504685 -0.912529 19 1 0 0.769515 -2.338380 -0.097019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1383669 0.7392177 0.6178582 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 343.1789084879 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000019 -0.000031 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780041449418E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081304 0.000013863 -0.000094793 2 6 0.000020863 0.000014252 0.000113198 3 6 -0.000031244 0.000089151 -0.000013204 4 6 -0.000010352 -0.000110452 0.000133704 5 6 0.000170415 -0.000018537 0.000020930 6 6 -0.000136257 0.000003707 0.000008501 7 1 -0.000013204 0.000096996 -0.000071736 8 1 0.000037012 -0.000013958 0.000016838 9 1 0.000013985 0.000005532 -0.000019075 10 6 0.000122112 -0.000190519 0.000170329 11 6 0.000125980 -0.000006670 -0.000362773 12 1 -0.000051682 0.000005478 0.000004035 13 1 0.000006289 -0.000003301 0.000051726 14 1 -0.000022691 0.000110932 0.000017345 15 8 -0.000267505 0.000020398 0.000078426 16 16 -0.000161313 0.000029440 -0.000199720 17 8 0.000069174 -0.000093615 0.000040745 18 1 -0.000068952 0.000029483 0.000110070 19 1 0.000116065 0.000017820 -0.000004544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362773 RMS 0.000100187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107857 RMS 0.000203231 Search for a local minimum. Step number 33 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 27 26 28 29 30 31 32 33 DE= -1.94D-06 DEPred=-2.04D-06 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 9.7268D-01 2.3655D-02 Trust test= 9.52D-01 RLast= 7.88D-03 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00800 0.01833 0.01948 0.02027 Eigenvalues --- 0.02128 0.02153 0.02179 0.02247 0.02326 Eigenvalues --- 0.03065 0.05654 0.07026 0.07941 0.10588 Eigenvalues --- 0.11402 0.13426 0.14862 0.16001 0.16002 Eigenvalues --- 0.16045 0.16565 0.17286 0.18019 0.22002 Eigenvalues --- 0.22695 0.23488 0.24268 0.25367 0.30744 Eigenvalues --- 0.32586 0.33652 0.33685 0.33759 0.34278 Eigenvalues --- 0.36589 0.37442 0.38184 0.39817 0.40442 Eigenvalues --- 0.41388 0.41514 0.42312 0.45011 0.48478 Eigenvalues --- 0.48684 0.50853 0.56524 1.00778 1.07302 Eigenvalues --- 8.01922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.64197925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86274 -0.39646 -0.86267 0.39639 Iteration 1 RMS(Cart)= 0.00987785 RMS(Int)= 0.00005041 Iteration 2 RMS(Cart)= 0.00007209 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00009 0.00001 -0.00004 -0.00003 2.63266 R2 2.64603 -0.00002 -0.00002 -0.00011 -0.00013 2.64590 R3 2.05764 -0.00004 -0.00001 -0.00004 -0.00005 2.05759 R4 2.66252 -0.00011 0.00004 0.00001 0.00006 2.66258 R5 2.05767 -0.00002 0.00000 -0.00004 -0.00004 2.05763 R6 2.65451 -0.00023 0.00002 -0.00013 -0.00011 2.65440 R7 2.81598 0.00008 0.00014 0.00014 0.00028 2.81626 R8 2.65792 -0.00010 0.00000 -0.00006 -0.00006 2.65785 R9 2.84477 -0.00043 0.00006 -0.00006 0.00001 2.84478 R10 2.63308 0.00005 0.00006 -0.00008 -0.00001 2.63307 R11 2.05971 -0.00005 -0.00001 -0.00010 -0.00011 2.05960 R12 2.05669 -0.00005 -0.00003 -0.00006 -0.00008 2.05661 R13 2.09715 -0.00011 0.00003 -0.00016 -0.00013 2.09702 R14 2.09370 -0.00008 0.00016 0.00011 0.00027 2.09397 R15 2.10092 0.00008 0.00005 -0.00003 0.00002 2.10095 R16 2.69643 -0.00007 0.00002 0.00008 0.00010 2.69653 R17 2.10034 -0.00010 0.00002 -0.00016 -0.00013 2.10021 R18 3.18854 -0.00005 0.00058 0.00003 0.00061 3.18915 R19 2.76615 -0.00010 0.00007 0.00008 0.00015 2.76631 A1 2.09258 0.00005 0.00000 0.00003 0.00003 2.09261 A2 2.09583 -0.00002 -0.00002 0.00003 0.00002 2.09584 A3 2.09477 -0.00003 0.00002 -0.00006 -0.00005 2.09473 A4 2.10856 -0.00011 0.00007 0.00001 0.00008 2.10864 A5 2.08708 0.00005 -0.00007 -0.00003 -0.00010 2.08698 A6 2.08754 0.00007 -0.00001 0.00002 0.00002 2.08756 A7 2.08091 0.00000 -0.00011 -0.00010 -0.00021 2.08069 A8 2.05910 0.00034 -0.00063 -0.00053 -0.00116 2.05794 A9 2.14303 -0.00035 0.00073 0.00064 0.00137 2.14440 A10 2.08576 0.00023 0.00007 0.00013 0.00019 2.08595 A11 2.16099 -0.00073 -0.00031 0.00014 -0.00017 2.16082 A12 2.03612 0.00050 0.00025 -0.00028 -0.00003 2.03609 A13 2.10906 -0.00020 0.00000 -0.00006 -0.00006 2.10900 A14 2.08817 0.00012 0.00004 0.00005 0.00008 2.08825 A15 2.08595 0.00008 -0.00003 0.00001 -0.00002 2.08593 A16 2.08949 0.00002 -0.00003 0.00000 -0.00003 2.08946 A17 2.09624 0.00000 0.00001 0.00000 0.00001 2.09625 A18 2.09745 -0.00002 0.00002 0.00001 0.00002 2.09747 A19 1.91465 -0.00005 -0.00010 -0.00026 -0.00036 1.91429 A20 1.93851 0.00006 -0.00109 -0.00008 -0.00117 1.93734 A21 1.85332 0.00002 -0.00029 0.00029 -0.00001 1.85331 A22 1.92870 0.00020 0.00016 0.00015 0.00032 1.92902 A23 2.00663 -0.00111 -0.00145 -0.00096 -0.00241 2.00422 A24 1.94965 0.00032 0.00052 -0.00004 0.00048 1.95012 A25 1.87984 0.00034 0.00116 0.00043 0.00159 1.88143 A26 1.90774 -0.00002 -0.00037 0.00062 0.00025 1.90799 A27 1.78428 0.00029 0.00001 -0.00014 -0.00014 1.78414 A28 2.06014 -0.00047 -0.00224 -0.00096 -0.00321 2.05693 A29 1.91981 -0.00012 -0.00037 -0.00109 -0.00146 1.91835 D1 -0.00006 0.00000 0.00017 -0.00013 0.00004 -0.00002 D2 3.13838 0.00002 0.00050 -0.00043 0.00006 3.13844 D3 -3.13897 -0.00002 -0.00007 -0.00006 -0.00013 -3.13911 D4 -0.00054 0.00000 0.00025 -0.00036 -0.00011 -0.00065 D5 -0.00150 -0.00001 0.00035 0.00008 0.00043 -0.00107 D6 -3.14016 0.00000 0.00041 -0.00010 0.00031 -3.13985 D7 3.13741 0.00000 0.00059 0.00001 0.00060 3.13802 D8 -0.00125 0.00001 0.00065 -0.00017 0.00048 -0.00077 D9 -0.00035 0.00002 -0.00065 -0.00004 -0.00069 -0.00104 D10 -3.12395 0.00005 -0.00016 -0.00017 -0.00032 -3.12427 D11 -3.13878 0.00000 -0.00098 0.00026 -0.00071 -3.13949 D12 0.02080 0.00003 -0.00048 0.00014 -0.00034 0.02045 D13 0.00229 -0.00002 0.00061 0.00026 0.00087 0.00315 D14 3.11639 -0.00006 0.00070 -0.00034 0.00036 3.11675 D15 3.12499 -0.00005 0.00007 0.00038 0.00045 3.12544 D16 -0.04409 -0.00008 0.00016 -0.00022 -0.00006 -0.04415 D17 1.45467 -0.00005 -0.01032 -0.00536 -0.01568 1.43898 D18 -0.58880 -0.00008 -0.00924 -0.00551 -0.01475 -0.60355 D19 -1.66825 -0.00002 -0.00980 -0.00548 -0.01528 -1.68354 D20 2.57146 -0.00005 -0.00872 -0.00563 -0.01435 2.55711 D21 -0.00390 0.00001 -0.00010 -0.00031 -0.00041 -0.00430 D22 3.13552 -0.00001 -0.00045 0.00006 -0.00039 3.13513 D23 -3.11994 0.00006 -0.00017 0.00024 0.00007 -3.11987 D24 0.01948 0.00004 -0.00052 0.00060 0.00008 0.01956 D25 -1.93088 0.00019 0.01008 0.00534 0.01542 -1.91546 D26 0.20134 -0.00002 0.01068 0.00532 0.01600 0.21733 D27 2.22433 -0.00016 0.01008 0.00446 0.01454 2.23887 D28 1.18395 0.00015 0.01016 0.00476 0.01492 1.19887 D29 -2.96702 -0.00005 0.01076 0.00474 0.01551 -2.95152 D30 -0.94403 -0.00019 0.01016 0.00389 0.01405 -0.92998 D31 0.00350 0.00001 -0.00039 0.00014 -0.00025 0.00325 D32 -3.14103 0.00000 -0.00044 0.00032 -0.00012 -3.14115 D33 -3.13592 0.00003 -0.00004 -0.00023 -0.00026 -3.13618 D34 0.00274 0.00002 -0.00009 -0.00005 -0.00014 0.00260 D35 -0.81693 0.00013 -0.01098 -0.00501 -0.01599 -0.83292 D36 1.34143 -0.00011 -0.01088 -0.00515 -0.01603 1.32540 D37 -2.93274 0.00014 -0.01084 -0.00435 -0.01519 -2.94793 D38 -0.88905 -0.00016 0.00363 0.00002 0.00364 -0.88541 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.032604 0.001800 NO RMS Displacement 0.009905 0.001200 NO Predicted change in Energy=-1.458066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018665 0.021435 0.043444 2 6 0 0.011104 0.080863 1.435299 3 6 0 1.217215 0.111545 2.163011 4 6 0 2.437848 0.080235 1.468669 5 6 0 2.434384 0.022853 0.063369 6 6 0 1.236248 -0.008422 -0.647226 7 1 0 0.984582 -0.874305 4.044584 8 1 0 -0.920522 0.000579 -0.507055 9 1 0 -0.938776 0.106839 1.966946 10 6 0 1.133695 0.152250 3.650411 11 6 0 3.784487 0.139391 2.138946 12 1 0 3.380249 0.004593 -0.477808 13 1 0 1.246116 -0.053211 -1.734570 14 1 0 4.279169 1.113838 1.934542 15 8 0 3.758724 -0.048491 3.553231 16 16 0 2.628013 0.831399 4.445062 17 8 0 2.709921 2.249906 4.092879 18 1 0 4.447660 -0.687081 1.803811 19 1 0 0.256037 0.741321 3.982910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393144 0.000000 3 C 2.436638 1.408975 0.000000 4 C 2.808411 2.426974 1.404648 0.000000 5 C 2.415801 2.785290 2.428551 1.406475 0.000000 6 C 1.400151 2.417821 2.812860 2.434895 1.393361 7 H 4.212418 2.944210 2.136898 3.107807 4.330922 8 H 1.088832 2.155716 3.422204 3.897240 3.403127 9 H 2.150313 1.088850 2.164893 3.413295 3.874127 10 C 3.777646 2.484356 1.490299 2.542833 3.817774 11 C 4.311202 3.838876 2.567536 1.505393 2.478786 12 H 3.401799 3.875169 3.415272 2.163935 1.089894 13 H 2.161838 3.404600 3.901168 3.420347 2.156467 14 H 4.787640 4.419577 3.229916 2.162368 2.845131 15 O 5.129477 4.306626 2.901309 2.471170 3.733376 16 S 5.180635 4.058349 2.777823 3.075602 4.459873 17 O 5.348539 4.364756 3.244249 3.415842 4.612227 18 H 4.818390 4.517584 3.347029 2.177254 2.754346 19 H 4.011729 2.643202 2.152327 3.393927 4.541385 6 7 8 9 10 6 C 0.000000 7 H 4.777674 0.000000 8 H 2.161338 5.011213 0.000000 9 H 3.402632 2.996419 2.476349 0.000000 10 C 4.301861 1.109695 4.639755 2.670440 0.000000 11 C 3.778641 3.535322 5.399787 4.726506 3.051457 12 H 2.150724 5.192659 4.300872 4.963996 4.702234 13 H 1.088311 5.843048 2.490785 4.301231 5.390071 14 H 4.145403 4.388541 5.851285 5.314325 3.709834 15 O 4.899829 2.935857 6.195456 4.960538 2.634487 16 S 5.345438 2.402223 6.148644 4.403184 1.823651 17 O 5.453472 3.569289 6.276860 4.735538 2.660907 18 H 4.096502 4.129045 5.884756 5.447074 3.885456 19 H 4.791772 1.773366 4.700295 2.427809 1.108080 11 12 13 14 15 11 C 0.000000 12 H 2.651223 0.000000 13 H 4.635143 2.477360 0.000000 14 H 1.111773 2.803198 4.901408 0.000000 15 O 1.426942 4.049116 5.854405 2.059617 0.000000 16 S 2.671044 5.048180 6.393749 3.018078 1.687624 17 O 3.070313 5.136337 6.434768 2.900278 2.583378 18 H 1.111381 2.612196 4.813711 1.813501 1.985673 19 H 4.026472 5.495586 5.856715 4.529919 3.616247 16 17 18 19 16 S 0.000000 17 O 1.463867 0.000000 18 H 3.548675 4.109192 0.000000 19 H 2.418257 2.882615 4.935433 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 -2.955739 -0.860060 0.129784 2 6 0 -1.717695 -1.442899 -0.131742 3 6 0 -0.558050 -0.651527 -0.250754 4 6 0 -0.660689 0.741627 -0.103704 5 6 0 -1.914863 1.319754 0.162732 6 6 0 -3.056133 0.528668 0.277360 7 1 0 0.806422 -1.523245 -1.645264 8 1 0 -3.843856 -1.483241 0.221705 9 1 0 -1.645165 -2.523659 -0.242616 10 6 0 0.728435 -1.340192 -0.553553 11 6 0 0.513482 1.680642 -0.179729 12 1 0 -1.995955 2.399925 0.283241 13 1 0 -4.021309 0.987402 0.483322 14 1 0 0.738928 2.104819 0.822911 15 8 0 1.713759 1.099429 -0.687360 16 16 0 2.200005 -0.386707 -0.052504 17 8 0 2.209676 -0.324956 1.410027 18 1 0 0.331683 2.509640 -0.897280 19 1 0 0.769208 -2.336193 -0.069651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432579 0.7381686 0.6168447 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 343.1533250070 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 -0.000538 -0.000052 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780063761670E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.000035512 0.000007280 -0.000080119 2 6 0.000005148 0.000015687 0.000086702 3 6 -0.000040414 0.000053204 0.000022306 4 6 0.000040605 -0.000060573 0.000077444 5 6 0.000118517 -0.000018957 0.000003433 6 6 -0.000096075 0.000007040 -0.000017814 7 1 0.000027029 0.000085667 -0.000041095 8 1 0.000017595 -0.000005616 0.000011867 9 1 0.000001487 0.000009082 -0.000010698 10 6 0.000158830 -0.000109261 0.000103803 11 6 0.000091376 -0.000097251 -0.000295007 12 1 -0.000024314 -0.000001209 -0.000005007 13 1 0.000008401 -0.000008360 0.000026289 14 1 -0.000025107 0.000088533 0.000025571 15 8 -0.000277542 0.000130766 0.000057158 16 16 -0.000157149 -0.000099998 -0.000069407 17 8 0.000067285 -0.000039291 0.000005899 18 1 -0.000043841 0.000036902 0.000094941 19 1 0.000092658 0.000006356 0.000003734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295007 RMS 0.000083093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962855 RMS 0.000194044 Search for a local minimum. Step number 34 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 27 26 28 29 30 31 32 33 34 DE= -2.23D-06 DEPred=-1.46D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 9.7268D-01 1.6584D-01 Trust test= 1.53D+00 RLast= 5.53D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00060 0.00816 0.01836 0.01954 0.02029 Eigenvalues --- 0.02128 0.02153 0.02184 0.02260 0.02336 Eigenvalues --- 0.03001 0.05893 0.06905 0.07694 0.10584 Eigenvalues --- 0.11320 0.13122 0.14074 0.16000 0.16003 Eigenvalues --- 0.16023 0.16527 0.17251 0.17886 0.21999 Eigenvalues --- 0.22795 0.23444 0.24116 0.25054 0.29594 Eigenvalues --- 0.32061 0.33651 0.33685 0.33712 0.34128 Eigenvalues --- 0.36463 0.37187 0.38431 0.39177 0.39965 Eigenvalues --- 0.41318 0.41519 0.42345 0.44772 0.47617 Eigenvalues --- 0.48474 0.50622 0.56069 0.95714 1.14446 Eigenvalues --- 4.24111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.89145749D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40762 0.19927 -0.62307 -0.25025 0.26643 Iteration 1 RMS(Cart)= 0.00565861 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00011 0.00003 0.00014 0.00017 2.63283 R2 2.64590 0.00005 -0.00017 0.00004 -0.00012 2.64578 R3 2.05759 -0.00002 -0.00007 0.00002 -0.00005 2.05754 R4 2.66258 -0.00006 -0.00007 0.00006 -0.00001 2.66256 R5 2.05763 -0.00001 -0.00006 0.00002 -0.00004 2.05759 R6 2.65440 -0.00026 0.00001 0.00012 0.00013 2.65453 R7 2.81626 0.00005 0.00013 0.00008 0.00021 2.81646 R8 2.65785 -0.00005 -0.00003 0.00003 0.00000 2.65785 R9 2.84478 -0.00039 -0.00024 0.00006 -0.00018 2.84460 R10 2.63307 0.00008 0.00003 0.00015 0.00018 2.63325 R11 2.05960 -0.00002 -0.00014 0.00003 -0.00011 2.05949 R12 2.05661 -0.00003 -0.00010 0.00002 -0.00008 2.05653 R13 2.09702 -0.00010 -0.00030 0.00001 -0.00028 2.09674 R14 2.09397 -0.00007 0.00011 0.00000 0.00011 2.09407 R15 2.10095 0.00006 0.00031 -0.00012 0.00020 2.10114 R16 2.69653 0.00000 0.00031 -0.00006 0.00025 2.69678 R17 2.10021 -0.00008 -0.00031 -0.00005 -0.00036 2.09985 R18 3.18915 -0.00005 0.00055 -0.00063 -0.00008 3.18907 R19 2.76631 -0.00004 -0.00006 0.00011 0.00005 2.76635 A1 2.09261 0.00004 0.00006 0.00002 0.00008 2.09270 A2 2.09584 -0.00002 -0.00001 -0.00008 -0.00009 2.09575 A3 2.09473 -0.00002 -0.00006 0.00006 0.00001 2.09473 A4 2.10864 -0.00011 -0.00003 0.00001 -0.00002 2.10862 A5 2.08698 0.00005 -0.00005 -0.00007 -0.00013 2.08686 A6 2.08756 0.00007 0.00008 0.00006 0.00014 2.08770 A7 2.08069 0.00003 -0.00007 -0.00006 -0.00013 2.08057 A8 2.05794 0.00042 -0.00046 -0.00008 -0.00054 2.05739 A9 2.14440 -0.00045 0.00052 0.00014 0.00066 2.14506 A10 2.08595 0.00022 0.00012 0.00008 0.00020 2.08616 A11 2.16082 -0.00082 -0.00010 -0.00018 -0.00028 2.16054 A12 2.03609 0.00060 -0.00003 0.00009 0.00006 2.03615 A13 2.10900 -0.00019 -0.00013 -0.00004 -0.00016 2.10884 A14 2.08825 0.00011 0.00017 0.00008 0.00024 2.08850 A15 2.08593 0.00008 -0.00004 -0.00004 -0.00008 2.08585 A16 2.08946 0.00001 0.00003 -0.00001 0.00002 2.08948 A17 2.09625 0.00000 0.00001 0.00008 0.00009 2.09634 A18 2.09747 -0.00001 -0.00004 -0.00007 -0.00011 2.09736 A19 1.91429 -0.00001 -0.00008 -0.00020 -0.00028 1.91401 A20 1.93734 0.00006 -0.00071 -0.00010 -0.00081 1.93653 A21 1.85331 0.00002 -0.00005 0.00011 0.00006 1.85337 A22 1.92902 0.00015 -0.00004 -0.00007 -0.00011 1.92890 A23 2.00422 -0.00096 -0.00140 -0.00039 -0.00178 2.00243 A24 1.95012 0.00032 0.00081 0.00021 0.00101 1.95114 A25 1.88143 0.00032 0.00057 0.00004 0.00062 1.88204 A26 1.90799 -0.00002 0.00037 0.00033 0.00071 1.90870 A27 1.78414 0.00022 -0.00026 -0.00010 -0.00036 1.78378 A28 2.05693 -0.00014 -0.00116 0.00041 -0.00075 2.05619 A29 1.91835 -0.00015 -0.00051 -0.00035 -0.00086 1.91749 D1 -0.00002 0.00000 -0.00001 0.00009 0.00008 0.00006 D2 3.13844 0.00000 0.00013 -0.00002 0.00011 3.13855 D3 -3.13911 -0.00001 -0.00024 0.00001 -0.00023 -3.13933 D4 -0.00065 0.00000 -0.00010 -0.00010 -0.00019 -0.00084 D5 -0.00107 -0.00001 0.00009 -0.00016 -0.00007 -0.00114 D6 -3.13985 0.00000 0.00010 -0.00031 -0.00021 -3.14006 D7 3.13802 0.00000 0.00032 -0.00008 0.00024 3.13826 D8 -0.00077 0.00000 0.00033 -0.00023 0.00010 -0.00067 D9 -0.00104 0.00001 -0.00012 0.00012 0.00000 -0.00103 D10 -3.12427 0.00002 0.00023 0.00044 0.00066 -3.12361 D11 -3.13949 0.00001 -0.00026 0.00023 -0.00003 -3.13953 D12 0.02045 0.00001 0.00009 0.00054 0.00063 0.02108 D13 0.00315 -0.00001 0.00017 -0.00026 -0.00009 0.00306 D14 3.11675 -0.00003 -0.00022 -0.00043 -0.00065 3.11610 D15 3.12544 -0.00001 -0.00021 -0.00059 -0.00080 3.12463 D16 -0.04415 -0.00003 -0.00060 -0.00076 -0.00136 -0.04551 D17 1.43898 0.00001 -0.00654 -0.00168 -0.00823 1.43076 D18 -0.60355 -0.00005 -0.00601 -0.00164 -0.00764 -0.61120 D19 -1.68354 0.00001 -0.00617 -0.00135 -0.00753 -1.69106 D20 2.55711 -0.00005 -0.00564 -0.00131 -0.00695 2.55016 D21 -0.00430 0.00000 -0.00009 0.00020 0.00010 -0.00420 D22 3.13513 -0.00001 -0.00018 0.00026 0.00008 3.13521 D23 -3.11987 0.00004 0.00028 0.00035 0.00063 -3.11924 D24 0.01956 0.00003 0.00019 0.00042 0.00061 0.02017 D25 -1.91546 0.00019 0.00730 0.00280 0.01010 -1.90536 D26 0.21733 0.00002 0.00700 0.00252 0.00952 0.22685 D27 2.23887 -0.00011 0.00630 0.00228 0.00858 2.24745 D28 1.19887 0.00017 0.00692 0.00264 0.00955 1.20843 D29 -2.95152 -0.00001 0.00662 0.00235 0.00897 -2.94255 D30 -0.92998 -0.00013 0.00591 0.00212 0.00803 -0.92195 D31 0.00325 0.00001 -0.00004 0.00002 -0.00003 0.00323 D32 -3.14115 0.00000 -0.00005 0.00016 0.00011 -3.14104 D33 -3.13618 0.00002 0.00004 -0.00005 0.00000 -3.13619 D34 0.00260 0.00001 0.00004 0.00010 0.00014 0.00273 D35 -0.83292 0.00019 -0.00682 -0.00199 -0.00881 -0.84173 D36 1.32540 -0.00004 -0.00740 -0.00232 -0.00972 1.31568 D37 -2.94793 0.00016 -0.00688 -0.00198 -0.00886 -2.95679 D38 -0.88541 -0.00012 0.00191 -0.00016 0.00175 -0.88365 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.017126 0.001800 NO RMS Displacement 0.005668 0.001200 NO Predicted change in Energy=-9.760492D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018583 0.019222 0.043089 2 6 0 0.011162 0.080649 1.434948 3 6 0 1.217354 0.112875 2.162444 4 6 0 2.437874 0.081070 1.467792 5 6 0 2.434347 0.021559 0.062580 6 6 0 1.235981 -0.011217 -0.647748 7 1 0 0.976258 -0.870433 4.044030 8 1 0 -0.920686 -0.003025 -0.507160 9 1 0 -0.938717 0.106952 1.966544 10 6 0 1.133217 0.154800 3.649885 11 6 0 3.784383 0.142572 2.137905 12 1 0 3.380005 0.002833 -0.478829 13 1 0 1.245742 -0.057754 -1.734978 14 1 0 4.273805 1.121143 1.940084 15 8 0 3.757590 -0.054939 3.550989 16 16 0 2.629821 0.823810 4.447575 17 8 0 2.717034 2.243637 4.101941 18 1 0 4.451906 -0.678424 1.798600 19 1 0 0.259158 0.750205 3.980762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.436696 1.408967 0.000000 4 C 2.808304 2.426935 1.404715 0.000000 5 C 2.415844 2.785447 2.428753 1.406476 0.000000 6 C 1.400086 2.417901 2.812992 2.434866 1.393457 7 H 4.209056 2.939945 2.136677 3.111058 4.332853 8 H 1.088804 2.155719 3.422196 3.897105 3.403153 9 H 2.150302 1.088832 2.164960 3.413325 3.874265 10 C 3.777535 2.484040 1.490409 2.543442 3.818305 11 C 4.311000 3.838644 2.567319 1.505298 2.478753 12 H 3.401738 3.875268 3.415478 2.164038 1.089835 13 H 2.161797 3.404669 3.901258 3.420261 2.156452 14 H 4.787456 4.416778 3.226135 2.162280 2.849160 15 O 5.127479 4.304851 2.899831 2.469790 3.731732 16 S 5.183187 4.060245 2.778906 3.076949 4.462063 17 O 5.357606 4.371855 3.248205 3.419557 4.618873 18 H 4.819013 4.519806 3.349756 2.177749 2.752143 19 H 4.012167 2.644045 2.151885 3.392575 4.540322 6 7 8 9 10 6 C 0.000000 7 H 4.776870 0.000000 8 H 2.161260 5.006408 0.000000 9 H 3.402616 2.989709 2.476213 0.000000 10 C 4.302066 1.109544 4.639445 2.669988 0.000000 11 C 3.778606 3.541901 5.399559 4.726342 3.052035 12 H 2.150713 5.195848 4.300788 4.964075 4.702917 13 H 1.088269 5.842088 2.490771 4.301192 5.390231 14 H 4.148191 4.389395 5.851110 5.310336 3.704124 15 O 4.897940 2.940055 6.193346 4.959029 2.634597 16 S 5.348119 2.401579 6.151354 4.404982 1.823104 17 O 5.462365 3.568065 6.286836 4.742347 2.660088 18 H 4.095359 4.142336 5.885358 5.450123 3.890400 19 H 4.791352 1.773331 4.701152 2.430175 1.108137 11 12 13 14 15 11 C 0.000000 12 H 2.651479 0.000000 13 H 4.635089 2.477228 0.000000 14 H 1.111876 2.810807 4.905613 0.000000 15 O 1.427073 4.047881 5.852421 2.060259 0.000000 16 S 2.670520 5.050370 6.396624 3.013073 1.687581 17 O 3.067759 5.142391 6.444434 2.890875 2.582587 18 H 1.111193 2.607636 4.811538 1.813885 1.985365 19 H 4.023997 5.494197 5.856264 4.518778 3.615520 16 17 18 19 16 S 0.000000 17 O 1.463891 0.000000 18 H 3.548770 4.105313 0.000000 19 H 2.417308 2.878572 4.937808 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 -2.957147 -0.860070 0.128814 2 6 0 -1.718508 -1.443310 -0.129455 3 6 0 -0.558577 -0.652126 -0.246826 4 6 0 -0.661638 0.741239 -0.101443 5 6 0 -1.916324 1.319819 0.161583 6 6 0 -3.057886 0.528756 0.274610 7 1 0 0.803690 -1.533073 -1.637347 8 1 0 -3.845461 -1.483136 0.219269 9 1 0 -1.645957 -2.524182 -0.239030 10 6 0 0.728081 -1.341844 -0.547024 11 6 0 0.512919 1.679803 -0.175176 12 1 0 -1.997806 2.400055 0.280714 13 1 0 -4.023461 0.987777 0.477817 14 1 0 0.742151 2.096907 0.829685 15 8 0 1.710058 1.098688 -0.690638 16 16 0 2.201001 -0.386096 -0.056351 17 8 0 2.218012 -0.321120 1.405998 18 1 0 0.330908 2.513249 -0.887208 19 1 0 0.769832 -2.334206 -0.055657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463388 0.7375224 0.6161886 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 343.1394747272 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000448 -0.000323 -0.000140 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780076838284E-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 0.000026253 -0.000004038 -0.000014756 2 6 0.000028816 0.000015625 0.000013341 3 6 0.000000241 0.000009376 -0.000005743 4 6 0.000007648 -0.000049405 -0.000034857 5 6 -0.000007380 -0.000008071 0.000031722 6 6 -0.000027482 0.000006196 0.000014444 7 1 0.000005975 -0.000003009 -0.000015276 8 1 0.000003051 0.000004260 0.000004118 9 1 0.000000905 0.000007735 -0.000002325 10 6 0.000020153 -0.000065781 0.000006171 11 6 0.000013377 -0.000016858 -0.000083245 12 1 -0.000000613 -0.000004458 0.000001175 13 1 0.000002727 -0.000005972 0.000004714 14 1 -0.000008783 0.000022735 0.000015330 15 8 -0.000132375 0.000115420 0.000050308 16 16 -0.000034688 -0.000093198 -0.000036491 17 8 0.000079515 0.000042544 0.000004049 18 1 -0.000016138 0.000018661 0.000031905 19 1 0.000038800 0.000008239 0.000015416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132375 RMS 0.000036943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225706 RMS 0.000058159 Search for a local minimum. Step number 35 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 27 26 28 29 30 31 32 33 34 35 DE= -1.31D-06 DEPred=-9.76D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 9.7268D-01 9.4897D-02 Trust test= 1.34D+00 RLast= 3.16D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00768 0.01835 0.01935 0.02025 Eigenvalues --- 0.02128 0.02153 0.02177 0.02252 0.02344 Eigenvalues --- 0.02802 0.05827 0.06315 0.07396 0.10251 Eigenvalues --- 0.11373 0.13427 0.13910 0.15990 0.16002 Eigenvalues --- 0.16015 0.16541 0.16939 0.17937 0.21991 Eigenvalues --- 0.22322 0.23683 0.24063 0.24960 0.29312 Eigenvalues --- 0.31930 0.33623 0.33657 0.33685 0.34075 Eigenvalues --- 0.35502 0.36813 0.37773 0.38777 0.40001 Eigenvalues --- 0.41328 0.41565 0.42420 0.44686 0.47390 Eigenvalues --- 0.48540 0.50223 0.56650 0.93135 1.10534 Eigenvalues --- 4.80573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.99129169D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35541 -0.16160 -0.22895 -0.07205 0.10719 Iteration 1 RMS(Cart)= 0.00303953 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00001 0.00006 0.00001 0.00007 2.63290 R2 2.64578 -0.00001 -0.00010 -0.00008 -0.00018 2.64560 R3 2.05754 0.00000 -0.00004 0.00001 -0.00003 2.05751 R4 2.66256 -0.00004 -0.00003 -0.00010 -0.00012 2.66244 R5 2.05759 0.00000 -0.00003 0.00000 -0.00003 2.05756 R6 2.65453 -0.00010 0.00003 -0.00001 0.00003 2.65455 R7 2.81646 0.00000 0.00010 0.00000 0.00010 2.81656 R8 2.65785 -0.00005 0.00000 -0.00013 -0.00013 2.65772 R9 2.84460 -0.00009 -0.00016 0.00009 -0.00008 2.84452 R10 2.63325 0.00000 0.00005 0.00003 0.00008 2.63333 R11 2.05949 0.00000 -0.00009 0.00003 -0.00006 2.05943 R12 2.05653 0.00000 -0.00006 0.00002 -0.00005 2.05649 R13 2.09674 0.00000 -0.00022 0.00012 -0.00010 2.09663 R14 2.09407 -0.00002 0.00006 -0.00006 0.00000 2.09408 R15 2.10114 0.00001 0.00017 -0.00010 0.00007 2.10121 R16 2.69678 0.00001 0.00018 0.00001 0.00019 2.69697 R17 2.09985 -0.00003 -0.00025 0.00001 -0.00023 2.09961 R18 3.18907 -0.00007 0.00007 -0.00042 -0.00035 3.18871 R19 2.76635 0.00005 -0.00001 0.00009 0.00007 2.76643 A1 2.09270 0.00001 0.00005 -0.00002 0.00004 2.09273 A2 2.09575 0.00000 -0.00003 -0.00005 -0.00007 2.09568 A3 2.09473 0.00000 -0.00003 0.00006 0.00004 2.09477 A4 2.10862 -0.00003 -0.00003 0.00003 0.00000 2.10862 A5 2.08686 0.00001 -0.00005 -0.00004 -0.00009 2.08677 A6 2.08770 0.00001 0.00008 0.00001 0.00009 2.08779 A7 2.08057 0.00001 -0.00006 -0.00001 -0.00007 2.08050 A8 2.05739 0.00011 -0.00028 0.00001 -0.00027 2.05713 A9 2.14506 -0.00012 0.00033 0.00000 0.00033 2.14539 A10 2.08616 0.00005 0.00011 0.00000 0.00011 2.08626 A11 2.16054 -0.00023 -0.00006 -0.00015 -0.00021 2.16033 A12 2.03615 0.00017 -0.00006 0.00015 0.00009 2.03624 A13 2.10884 -0.00004 -0.00010 0.00003 -0.00007 2.10876 A14 2.08850 0.00002 0.00013 -0.00001 0.00012 2.08862 A15 2.08585 0.00002 -0.00003 -0.00002 -0.00005 2.08580 A16 2.08948 0.00000 0.00002 -0.00002 0.00000 2.08949 A17 2.09634 0.00000 0.00003 0.00005 0.00008 2.09641 A18 2.09736 0.00000 -0.00005 -0.00003 -0.00008 2.09728 A19 1.91401 -0.00003 -0.00013 -0.00014 -0.00027 1.91375 A20 1.93653 0.00005 -0.00035 0.00016 -0.00018 1.93635 A21 1.85337 0.00001 0.00007 0.00009 0.00017 1.85353 A22 1.92890 0.00007 -0.00008 0.00003 -0.00006 1.92884 A23 2.00243 -0.00022 -0.00090 0.00002 -0.00089 2.00155 A24 1.95114 0.00004 0.00054 -0.00005 0.00049 1.95163 A25 1.88204 0.00003 0.00024 0.00000 0.00024 1.88229 A26 1.90870 0.00000 0.00048 0.00000 0.00048 1.90918 A27 1.78378 0.00008 -0.00024 0.00001 -0.00023 1.78355 A28 2.05619 -0.00001 -0.00031 0.00001 -0.00030 2.05589 A29 1.91749 -0.00013 -0.00050 -0.00020 -0.00069 1.91680 D1 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00007 D2 3.13855 0.00001 -0.00002 0.00004 0.00002 3.13858 D3 -3.13933 0.00000 -0.00015 0.00007 -0.00009 -3.13942 D4 -0.00084 0.00001 -0.00016 0.00009 -0.00007 -0.00091 D5 -0.00114 -0.00001 -0.00004 -0.00022 -0.00027 -0.00141 D6 -3.14006 -0.00001 -0.00011 -0.00016 -0.00027 -3.14033 D7 3.13826 0.00000 0.00010 -0.00028 -0.00017 3.13808 D8 -0.00067 0.00000 0.00003 -0.00021 -0.00018 -0.00084 D9 -0.00103 0.00002 0.00006 0.00033 0.00039 -0.00064 D10 -3.12361 0.00004 0.00034 0.00038 0.00072 -3.12289 D11 -3.13953 0.00001 0.00007 0.00031 0.00038 -3.13915 D12 0.02108 0.00003 0.00035 0.00035 0.00070 0.02179 D13 0.00306 -0.00003 -0.00006 -0.00047 -0.00053 0.00253 D14 3.11610 -0.00003 -0.00043 -0.00084 -0.00127 3.11483 D15 3.12463 -0.00005 -0.00036 -0.00052 -0.00088 3.12375 D16 -0.04551 -0.00005 -0.00073 -0.00089 -0.00162 -0.04713 D17 1.43076 -0.00001 -0.00367 -0.00002 -0.00369 1.42707 D18 -0.61120 -0.00003 -0.00348 -0.00014 -0.00362 -0.61482 D19 -1.69106 0.00001 -0.00338 0.00003 -0.00335 -1.69441 D20 2.55016 -0.00001 -0.00318 -0.00009 -0.00328 2.54689 D21 -0.00420 0.00002 0.00001 0.00027 0.00028 -0.00392 D22 3.13521 0.00001 0.00005 0.00020 0.00025 3.13545 D23 -3.11924 0.00003 0.00035 0.00062 0.00097 -3.11827 D24 0.02017 0.00002 0.00039 0.00055 0.00093 0.02110 D25 -1.90536 0.00002 0.00461 0.00124 0.00585 -1.89951 D26 0.22685 -0.00005 0.00420 0.00128 0.00548 0.23233 D27 2.24745 -0.00006 0.00367 0.00127 0.00494 2.25239 D28 1.20843 0.00001 0.00426 0.00088 0.00514 1.21357 D29 -2.94255 -0.00005 0.00385 0.00092 0.00477 -2.93778 D30 -0.92195 -0.00006 0.00332 0.00090 0.00423 -0.91772 D31 0.00323 0.00000 0.00004 0.00008 0.00013 0.00335 D32 -3.14104 0.00000 0.00011 0.00001 0.00013 -3.14091 D33 -3.13619 0.00001 0.00001 0.00015 0.00016 -3.13603 D34 0.00273 0.00001 0.00008 0.00009 0.00016 0.00290 D35 -0.84173 -0.00005 -0.00383 -0.00077 -0.00459 -0.84633 D36 1.31568 -0.00008 -0.00438 -0.00072 -0.00510 1.31059 D37 -2.95679 -0.00004 -0.00385 -0.00072 -0.00457 -2.96136 D38 -0.88365 -0.00016 0.00063 -0.00047 0.00016 -0.88349 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009769 0.001800 NO RMS Displacement 0.003042 0.001200 NO Predicted change in Energy=-3.541391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018562 0.018340 0.042851 2 6 0 0.011227 0.080949 1.434696 3 6 0 1.217407 0.113473 2.162070 4 6 0 2.437848 0.081237 1.467269 5 6 0 2.434284 0.020364 0.062185 6 6 0 1.235810 -0.013014 -0.648018 7 1 0 0.972245 -0.868986 4.043356 8 1 0 -0.920765 -0.004205 -0.507250 9 1 0 -0.938651 0.107933 1.966226 10 6 0 1.132967 0.155728 3.649536 11 6 0 3.784250 0.144594 2.137336 12 1 0 3.379833 0.001069 -0.479325 13 1 0 1.245547 -0.060729 -1.735172 14 1 0 4.270479 1.125480 1.942937 15 8 0 3.757049 -0.057810 3.549825 16 16 0 2.630638 0.819792 4.448886 17 8 0 2.720929 2.240400 4.107111 18 1 0 4.454318 -0.673310 1.795993 19 1 0 0.260844 0.754229 3.979940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.436672 1.408901 0.000000 4 C 2.808179 2.426840 1.404729 0.000000 5 C 2.415800 2.785437 2.428780 1.406407 0.000000 6 C 1.399991 2.417876 2.812993 2.434793 1.393500 7 H 4.207244 2.937864 2.136485 3.112418 4.333385 8 H 1.088786 2.155693 3.422119 3.896962 3.403118 9 H 2.150268 1.088816 2.164942 3.413271 3.874239 10 C 3.777427 2.483830 1.490460 2.543728 3.818486 11 C 4.310825 3.838418 2.567150 1.505258 2.478728 12 H 3.401633 3.875224 3.415507 2.164022 1.089802 13 H 2.161738 3.404656 3.901235 3.420142 2.156425 14 H 4.786950 4.414814 3.223883 2.162230 2.851337 15 O 5.126495 4.303976 2.899134 2.469142 3.730878 16 S 5.184440 4.061102 2.779503 3.077770 4.463271 17 O 5.362700 4.375788 3.250782 3.422116 4.623002 18 H 4.819525 4.521117 3.351213 2.177970 2.750966 19 H 4.012593 2.644595 2.151798 3.392017 4.539956 6 7 8 9 10 6 C 0.000000 7 H 4.776102 0.000000 8 H 2.161182 5.003934 0.000000 9 H 3.402525 2.986698 2.476081 0.000000 10 C 4.302095 1.109489 4.639210 2.669723 0.000000 11 C 3.778569 3.545085 5.399365 4.726142 3.052241 12 H 2.150695 5.196934 4.300692 4.964015 4.703172 13 H 1.088245 5.841179 2.490762 4.301106 5.390234 14 H 4.149510 4.389534 5.850523 5.307634 3.700930 15 O 4.896992 2.942230 6.192308 4.958312 2.634644 16 S 5.349536 2.401395 6.152619 4.405698 1.822899 17 O 5.467604 3.567947 6.292258 4.745875 2.660236 18 H 4.094872 4.148948 5.885928 5.451920 3.892853 19 H 4.791368 1.773398 4.701734 2.431364 1.108137 11 12 13 14 15 11 C 0.000000 12 H 2.651616 0.000000 13 H 4.635029 2.477125 0.000000 14 H 1.111912 2.815121 4.907728 0.000000 15 O 1.427176 4.047198 5.851397 2.060552 0.000000 16 S 2.670201 5.051620 6.398154 3.010366 1.687394 17 O 3.066442 5.146276 6.450133 2.885793 2.581837 18 H 1.111068 2.605068 4.810468 1.814121 1.985183 19 H 4.022590 5.493668 5.856305 4.512691 3.614948 16 17 18 19 16 S 0.000000 17 O 1.463930 0.000000 18 H 3.548662 4.103122 0.000000 19 H 2.416637 2.876959 4.938898 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 -2.957848 -0.860120 0.128671 2 6 0 -1.718876 -1.443526 -0.127824 3 6 0 -0.558952 -0.652398 -0.244848 4 6 0 -0.662292 0.741064 -0.100457 5 6 0 -1.917227 1.319830 0.160590 6 6 0 -3.058890 0.528744 0.272978 7 1 0 0.801913 -1.537589 -1.633752 8 1 0 -3.846151 -1.483219 0.218787 9 1 0 -1.646226 -2.524491 -0.236253 10 6 0 0.727749 -1.342578 -0.544057 11 6 0 0.512585 1.679302 -0.172404 12 1 0 -1.998984 2.400122 0.278719 13 1 0 -4.024702 0.987936 0.474537 14 1 0 0.743650 2.092271 0.833783 15 8 0 1.708193 1.098369 -0.691893 16 16 0 2.201455 -0.385818 -0.058506 17 8 0 2.222889 -0.319116 1.403746 18 1 0 0.330700 2.515259 -0.881323 19 1 0 0.770361 -2.333127 -0.049119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481156 0.7371526 0.6158202 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 343.1322103527 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000215 -0.000185 -0.000080 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081214646E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.000019253 -0.000005469 0.000010417 2 6 -0.000000670 0.000005651 -0.000016062 3 6 0.000011086 0.000003404 0.000026740 4 6 0.000027096 -0.000016213 -0.000046967 5 6 -0.000040181 -0.000007010 0.000009134 6 6 0.000024223 0.000003913 -0.000007193 7 1 0.000001652 -0.000029549 0.000005508 8 1 -0.000008569 0.000005864 -0.000003514 9 1 -0.000005919 0.000003123 0.000005937 10 6 -0.000010537 0.000000435 -0.000038264 11 6 -0.000033065 0.000000453 0.000041922 12 1 0.000015687 -0.000005215 -0.000000981 13 1 -0.000000533 -0.000004053 -0.000011003 14 1 0.000004429 -0.000006115 0.000002239 15 8 -0.000025750 0.000062404 0.000000929 16 16 0.000020836 -0.000065704 0.000026766 17 8 0.000038435 0.000048484 -0.000007933 18 1 0.000012051 0.000005495 -0.000005304 19 1 -0.000011019 0.000000102 0.000007626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065704 RMS 0.000021989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138123 RMS 0.000030878 Search for a local minimum. Step number 36 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 27 26 28 29 30 31 32 33 34 35 36 DE= -4.38D-07 DEPred=-3.54D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.68D-02 DXMaxT set to 5.78D-01 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00678 0.01826 0.01909 0.02012 Eigenvalues --- 0.02128 0.02152 0.02167 0.02253 0.02364 Eigenvalues --- 0.02552 0.05732 0.06662 0.07463 0.10413 Eigenvalues --- 0.11380 0.13311 0.14634 0.15996 0.16002 Eigenvalues --- 0.16031 0.16630 0.16917 0.18042 0.21982 Eigenvalues --- 0.22136 0.23744 0.24082 0.25284 0.29584 Eigenvalues --- 0.31810 0.33647 0.33685 0.33743 0.34336 Eigenvalues --- 0.35037 0.36757 0.37580 0.38816 0.40083 Eigenvalues --- 0.41358 0.41554 0.42765 0.44782 0.47944 Eigenvalues --- 0.48561 0.50567 0.57208 0.87755 1.10401 Eigenvalues --- 4.46529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.81384913D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41925 -0.40764 -0.02095 -0.06853 0.07787 Iteration 1 RMS(Cart)= 0.00197000 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 0.00002 0.00003 0.00005 2.63295 R2 2.64560 0.00002 -0.00007 0.00006 -0.00001 2.64559 R3 2.05751 0.00001 -0.00001 0.00003 0.00001 2.05752 R4 2.66244 0.00002 -0.00004 0.00005 0.00001 2.66245 R5 2.05756 0.00001 -0.00001 0.00003 0.00002 2.05758 R6 2.65455 0.00002 0.00001 0.00005 0.00006 2.65461 R7 2.81656 -0.00002 0.00004 -0.00001 0.00003 2.81659 R8 2.65772 0.00001 -0.00004 0.00000 -0.00004 2.65768 R9 2.84452 0.00004 -0.00004 0.00002 -0.00003 2.84450 R10 2.63333 0.00000 0.00002 0.00002 0.00004 2.63338 R11 2.05943 0.00001 -0.00003 0.00005 0.00002 2.05945 R12 2.05649 0.00001 -0.00002 0.00003 0.00001 2.05650 R13 2.09663 0.00003 -0.00006 0.00010 0.00004 2.09667 R14 2.09408 0.00001 0.00001 0.00002 0.00003 2.09410 R15 2.10121 0.00000 0.00004 -0.00002 0.00003 2.10123 R16 2.69697 0.00001 0.00007 -0.00005 0.00002 2.69700 R17 2.09961 0.00000 -0.00011 0.00004 -0.00007 2.09954 R18 3.18871 -0.00004 -0.00014 -0.00001 -0.00015 3.18856 R19 2.76643 0.00005 0.00002 0.00008 0.00010 2.76653 A1 2.09273 -0.00001 0.00002 -0.00002 0.00000 2.09273 A2 2.09568 0.00000 -0.00003 -0.00001 -0.00003 2.09565 A3 2.09477 0.00001 0.00001 0.00003 0.00004 2.09480 A4 2.10862 0.00001 0.00000 0.00003 0.00003 2.10866 A5 2.08677 0.00000 -0.00003 -0.00001 -0.00004 2.08673 A6 2.08779 -0.00001 0.00003 -0.00003 0.00001 2.08780 A7 2.08050 0.00000 -0.00003 -0.00003 -0.00006 2.08044 A8 2.05713 -0.00003 -0.00011 -0.00004 -0.00015 2.05698 A9 2.14539 0.00002 0.00014 0.00006 0.00020 2.14559 A10 2.08626 -0.00002 0.00004 -0.00001 0.00003 2.08630 A11 2.16033 0.00005 -0.00007 -0.00017 -0.00024 2.16010 A12 2.03624 -0.00003 0.00002 0.00017 0.00019 2.03643 A13 2.10876 0.00003 -0.00003 0.00005 0.00002 2.10878 A14 2.08862 -0.00002 0.00005 -0.00006 -0.00001 2.08861 A15 2.08580 -0.00001 -0.00002 0.00001 0.00000 2.08580 A16 2.08949 -0.00001 0.00000 -0.00002 -0.00002 2.08946 A17 2.09641 0.00000 0.00003 0.00001 0.00004 2.09646 A18 2.09728 0.00000 -0.00003 0.00001 -0.00002 2.09726 A19 1.91375 -0.00001 -0.00011 -0.00014 -0.00025 1.91350 A20 1.93635 0.00001 -0.00007 -0.00005 -0.00012 1.93622 A21 1.85353 0.00000 0.00008 -0.00005 0.00003 1.85356 A22 1.92884 0.00000 -0.00005 -0.00001 -0.00007 1.92877 A23 2.00155 0.00014 -0.00034 -0.00001 -0.00035 2.00119 A24 1.95163 -0.00006 0.00022 0.00004 0.00027 1.95190 A25 1.88229 -0.00006 0.00008 0.00013 0.00021 1.88250 A26 1.90918 0.00000 0.00024 -0.00020 0.00003 1.90921 A27 1.78355 -0.00003 -0.00012 0.00005 -0.00007 1.78348 A28 2.05589 0.00011 -0.00004 -0.00013 -0.00016 2.05572 A29 1.91680 -0.00006 -0.00032 -0.00016 -0.00048 1.91632 D1 0.00007 0.00000 0.00001 0.00008 0.00009 0.00015 D2 3.13858 0.00001 0.00001 0.00008 0.00009 3.13867 D3 -3.13942 0.00000 -0.00004 0.00010 0.00006 -3.13936 D4 -0.00091 0.00000 -0.00003 0.00010 0.00007 -0.00084 D5 -0.00141 -0.00001 -0.00012 -0.00012 -0.00024 -0.00164 D6 -3.14033 -0.00001 -0.00012 -0.00015 -0.00027 -3.14060 D7 3.13808 0.00000 -0.00007 -0.00014 -0.00021 3.13787 D8 -0.00084 0.00000 -0.00007 -0.00017 -0.00025 -0.00109 D9 -0.00064 0.00001 0.00017 0.00009 0.00026 -0.00038 D10 -3.12289 0.00002 0.00035 0.00022 0.00056 -3.12233 D11 -3.13915 0.00000 0.00016 0.00009 0.00025 -3.13890 D12 0.02179 0.00001 0.00034 0.00022 0.00055 0.02234 D13 0.00253 -0.00001 -0.00024 -0.00021 -0.00045 0.00208 D14 3.11483 -0.00001 -0.00052 -0.00040 -0.00092 3.11391 D15 3.12375 -0.00002 -0.00042 -0.00035 -0.00077 3.12298 D16 -0.04713 -0.00002 -0.00071 -0.00054 -0.00125 -0.04838 D17 1.42707 0.00000 -0.00135 -0.00066 -0.00201 1.42506 D18 -0.61482 0.00000 -0.00134 -0.00048 -0.00182 -0.61663 D19 -1.69441 0.00001 -0.00117 -0.00052 -0.00169 -1.69610 D20 2.54689 0.00001 -0.00116 -0.00034 -0.00150 2.54539 D21 -0.00392 0.00001 0.00013 0.00018 0.00031 -0.00362 D22 3.13545 0.00001 0.00011 0.00021 0.00032 3.13577 D23 -3.11827 0.00001 0.00040 0.00036 0.00075 -3.11752 D24 0.02110 0.00000 0.00038 0.00039 0.00077 0.02187 D25 -1.89951 -0.00004 0.00226 0.00141 0.00367 -1.89584 D26 0.23233 -0.00002 0.00207 0.00157 0.00364 0.23597 D27 2.25239 0.00000 0.00184 0.00165 0.00350 2.25588 D28 1.21357 -0.00003 0.00198 0.00123 0.00321 1.21678 D29 -2.93778 -0.00001 0.00180 0.00138 0.00318 -2.93460 D30 -0.91772 0.00001 0.00157 0.00147 0.00303 -0.91469 D31 0.00335 0.00000 0.00005 -0.00001 0.00004 0.00339 D32 -3.14091 0.00000 0.00006 0.00002 0.00008 -3.14083 D33 -3.13603 0.00000 0.00007 -0.00004 0.00003 -3.13600 D34 0.00290 0.00000 0.00008 -0.00001 0.00006 0.00296 D35 -0.84633 -0.00008 -0.00170 -0.00122 -0.00292 -0.84925 D36 1.31059 -0.00003 -0.00195 -0.00115 -0.00309 1.30749 D37 -2.96136 -0.00007 -0.00171 -0.00130 -0.00301 -2.96437 D38 -0.88349 -0.00007 -0.00002 0.00003 0.00001 -0.88348 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006740 0.001800 NO RMS Displacement 0.001971 0.001200 NO Predicted change in Energy=-9.190418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018475 0.017877 0.042639 2 6 0 0.011222 0.081288 1.434475 3 6 0 1.217425 0.113952 2.161813 4 6 0 2.437834 0.081350 1.466913 5 6 0 2.434200 0.019431 0.061898 6 6 0 1.235682 -0.014260 -0.648259 7 1 0 0.970018 -0.868190 4.042798 8 1 0 -0.920907 -0.004708 -0.507380 9 1 0 -0.938654 0.108789 1.966002 10 6 0 1.132799 0.156339 3.649279 11 6 0 3.784108 0.145981 2.137082 12 1 0 3.379738 -0.000452 -0.479633 13 1 0 1.245403 -0.062860 -1.735382 14 1 0 4.268306 1.128289 1.944723 15 8 0 3.756838 -0.059508 3.549137 16 16 0 2.631296 0.817253 4.449953 17 8 0 2.723473 2.238395 4.110677 18 1 0 4.455940 -0.669823 1.794307 19 1 0 0.261624 0.756392 3.979412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393298 0.000000 3 C 2.436722 1.408906 0.000000 4 C 2.808182 2.426829 1.404759 0.000000 5 C 2.415803 2.785429 2.428810 1.406383 0.000000 6 C 1.399988 2.417894 2.813056 2.434803 1.393522 7 H 4.206164 2.936690 2.136332 3.113084 4.333505 8 H 1.088793 2.155704 3.422154 3.896971 3.403146 9 H 2.150275 1.088825 2.164959 3.413285 3.874240 10 C 3.777399 2.483733 1.490474 2.543907 3.818598 11 C 4.310811 3.838295 2.567001 1.505243 2.478841 12 H 3.401646 3.875228 3.415541 2.164004 1.089813 13 H 2.161766 3.404699 3.901305 3.420144 2.156438 14 H 4.786648 4.413539 3.222403 2.162177 2.852813 15 O 5.126097 4.303633 2.898856 2.468860 3.730474 16 S 5.185581 4.061963 2.780152 3.078556 4.464347 17 O 5.366251 4.378524 3.252616 3.424021 4.626024 18 H 4.819996 4.522075 3.352214 2.178118 2.750226 19 H 4.012817 2.644838 2.151732 3.391788 4.539836 6 7 8 9 10 6 C 0.000000 7 H 4.775541 0.000000 8 H 2.161207 5.002531 0.000000 9 H 3.402534 2.985063 2.476048 0.000000 10 C 4.302154 1.109511 4.639123 2.669570 0.000000 11 C 3.778661 3.546744 5.399356 4.726005 3.052259 12 H 2.150721 5.197316 4.300737 4.964027 4.703321 13 H 1.088252 5.840527 2.490837 4.301140 5.390298 14 H 4.150396 4.389368 5.850164 5.305870 3.698865 15 O 4.896571 2.943472 6.191900 4.958052 2.634805 16 S 5.350787 2.401320 6.153773 4.406413 1.823013 17 O 5.471330 3.567924 6.295989 4.748266 2.660468 18 H 4.094625 4.152916 5.886478 5.453197 3.894449 19 H 4.791454 1.773445 4.702016 2.431846 1.108151 11 12 13 14 15 11 C 0.000000 12 H 2.651821 0.000000 13 H 4.635150 2.477133 0.000000 14 H 1.111925 2.817997 4.909170 0.000000 15 O 1.427189 4.046811 5.850937 2.060730 0.000000 16 S 2.670010 5.052685 6.399506 3.008775 1.687312 17 O 3.065651 5.149181 6.454214 2.882742 2.581380 18 H 1.111031 2.603280 4.809850 1.814122 1.985109 19 H 4.021775 5.493499 5.856438 4.509076 3.614879 16 17 18 19 16 S 0.000000 17 O 1.463984 0.000000 18 H 3.548687 4.101798 0.000000 19 H 2.416704 2.876503 4.939743 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 -2.958430 -0.860183 0.128645 2 6 0 -1.719231 -1.443672 -0.126708 3 6 0 -0.559266 -0.652567 -0.243536 4 6 0 -0.662786 0.740979 -0.099793 5 6 0 -1.917940 1.319842 0.159861 6 6 0 -3.059678 0.528773 0.271884 7 1 0 0.800692 -1.540016 -1.631650 8 1 0 -3.846719 -1.483328 0.218666 9 1 0 -1.646477 -2.524714 -0.234391 10 6 0 0.727427 -1.343013 -0.542230 11 6 0 0.512411 1.678885 -0.170499 12 1 0 -1.999841 2.400222 0.277179 13 1 0 -4.025677 0.988093 0.472295 14 1 0 0.744519 2.089234 0.836535 15 8 0 1.707077 1.098275 -0.692546 16 16 0 2.201945 -0.385626 -0.059960 17 8 0 2.226218 -0.317990 1.402260 18 1 0 0.330576 2.516652 -0.877234 19 1 0 0.770402 -2.332659 -0.045489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1492729 0.7368335 0.6155213 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 343.1209275530 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000123 -0.000049 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082274461E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.000010564 -0.000003170 0.000021548 2 6 0.000000963 0.000001563 -0.000027271 3 6 0.000021881 0.000002467 0.000014329 4 6 0.000001528 0.000003151 -0.000029508 5 6 -0.000039776 -0.000005949 0.000002765 6 6 0.000024631 0.000000842 0.000002892 7 1 -0.000001412 -0.000023396 0.000010522 8 1 -0.000003194 0.000004039 -0.000002889 9 1 -0.000001444 0.000000676 0.000003936 10 6 0.000011753 0.000019362 -0.000015903 11 6 -0.000035331 0.000002569 0.000054425 12 1 0.000010315 -0.000002501 0.000000876 13 1 -0.000002849 -0.000000751 -0.000005710 14 1 0.000007936 -0.000010162 0.000000787 15 8 0.000017039 0.000026862 -0.000005418 16 16 -0.000025918 -0.000035913 -0.000021875 17 8 0.000012947 0.000019871 0.000001681 18 1 0.000015145 -0.000001799 -0.000013967 19 1 -0.000003651 0.000002237 0.000008780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054425 RMS 0.000016614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058834 RMS 0.000014107 Search for a local minimum. Step number 37 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 27 28 29 30 31 32 33 34 35 36 37 DE= -1.06D-07 DEPred=-9.19D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.07D-02 DXMaxT set to 5.78D-01 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00580 0.01735 0.01871 0.01997 Eigenvalues --- 0.02128 0.02135 0.02153 0.02236 0.02300 Eigenvalues --- 0.02446 0.05654 0.06893 0.07680 0.10589 Eigenvalues --- 0.11392 0.13092 0.15051 0.16000 0.16002 Eigenvalues --- 0.16032 0.16711 0.16953 0.18140 0.21997 Eigenvalues --- 0.22228 0.23418 0.24174 0.25196 0.29922 Eigenvalues --- 0.31343 0.33651 0.33685 0.33719 0.34150 Eigenvalues --- 0.35819 0.36825 0.37431 0.38909 0.40067 Eigenvalues --- 0.41350 0.41478 0.42654 0.44869 0.48048 Eigenvalues --- 0.48630 0.50684 0.57884 0.85595 1.12499 Eigenvalues --- 5.22102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.77086209D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03396 0.23462 -0.39181 0.03003 0.09320 Iteration 1 RMS(Cart)= 0.00068237 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00001 0.00000 -0.00001 -0.00001 2.63294 R2 2.64559 0.00001 -0.00002 0.00003 0.00000 2.64560 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66245 0.00001 -0.00004 0.00003 -0.00001 2.66244 R5 2.05758 0.00000 0.00000 0.00001 0.00001 2.05759 R6 2.65461 -0.00002 0.00000 0.00000 0.00000 2.65461 R7 2.81659 0.00000 -0.00002 -0.00001 -0.00004 2.81655 R8 2.65768 -0.00001 -0.00003 0.00000 -0.00003 2.65765 R9 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63338 -0.00001 0.00000 -0.00001 -0.00001 2.63336 R11 2.05945 0.00001 0.00001 0.00002 0.00003 2.05948 R12 2.05650 0.00001 0.00001 0.00001 0.00001 2.05651 R13 2.09667 0.00003 0.00002 0.00006 0.00008 2.09675 R14 2.09410 0.00001 -0.00004 0.00002 -0.00002 2.09408 R15 2.10123 -0.00001 -0.00001 0.00000 -0.00001 2.10123 R16 2.69700 -0.00003 0.00001 -0.00005 -0.00004 2.69696 R17 2.09954 0.00001 -0.00001 0.00005 0.00004 2.09958 R18 3.18856 -0.00001 -0.00015 0.00001 -0.00014 3.18842 R19 2.76653 0.00002 0.00000 0.00002 0.00002 2.76655 A1 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A2 2.09565 0.00000 -0.00001 0.00001 0.00000 2.09565 A3 2.09480 0.00000 0.00001 0.00000 0.00001 2.09481 A4 2.10866 0.00000 0.00000 0.00002 0.00001 2.10867 A5 2.08673 0.00000 0.00000 0.00001 0.00001 2.08673 A6 2.08780 0.00000 0.00000 -0.00002 -0.00002 2.08778 A7 2.08044 0.00000 0.00001 -0.00001 0.00000 2.08044 A8 2.05698 0.00002 0.00010 -0.00002 0.00008 2.05706 A9 2.14559 -0.00002 -0.00011 0.00003 -0.00008 2.14551 A10 2.08630 0.00001 -0.00001 -0.00001 -0.00002 2.08628 A11 2.16010 -0.00006 -0.00001 -0.00005 -0.00006 2.16003 A12 2.03643 0.00005 0.00003 0.00006 0.00009 2.03652 A13 2.10878 0.00000 0.00001 0.00002 0.00003 2.10881 A14 2.08861 -0.00001 -0.00001 -0.00004 -0.00004 2.08857 A15 2.08580 0.00001 0.00000 0.00001 0.00001 2.08581 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09646 0.00000 0.00001 -0.00001 0.00000 2.09645 A18 2.09726 0.00000 -0.00001 0.00002 0.00001 2.09727 A19 1.91350 0.00000 -0.00001 -0.00001 -0.00002 1.91347 A20 1.93622 0.00001 0.00016 0.00001 0.00016 1.93638 A21 1.85356 0.00000 0.00004 -0.00004 0.00000 1.85357 A22 1.92877 0.00001 -0.00003 0.00002 -0.00001 1.92876 A23 2.00119 -0.00004 0.00019 0.00003 0.00023 2.00142 A24 1.95190 0.00001 -0.00003 -0.00001 -0.00004 1.95186 A25 1.88250 0.00001 -0.00015 0.00004 -0.00011 1.88239 A26 1.90921 -0.00001 0.00002 -0.00013 -0.00011 1.90909 A27 1.78348 0.00002 -0.00001 0.00004 0.00004 1.78351 A28 2.05572 -0.00004 0.00030 -0.00005 0.00025 2.05597 A29 1.91632 -0.00001 0.00004 -0.00003 0.00001 1.91633 D1 0.00015 0.00000 -0.00001 0.00005 0.00005 0.00020 D2 3.13867 0.00000 -0.00001 0.00006 0.00005 3.13872 D3 -3.13936 0.00000 0.00002 0.00005 0.00007 -3.13929 D4 -0.00084 0.00000 0.00002 0.00006 0.00008 -0.00076 D5 -0.00164 0.00000 -0.00011 -0.00005 -0.00016 -0.00180 D6 -3.14060 0.00000 -0.00009 -0.00005 -0.00013 -3.14074 D7 3.13787 0.00000 -0.00014 -0.00004 -0.00018 3.13769 D8 -0.00109 0.00000 -0.00011 -0.00005 -0.00016 -0.00125 D9 -0.00038 0.00000 0.00018 0.00001 0.00019 -0.00019 D10 -3.12233 0.00000 0.00016 0.00010 0.00026 -3.12207 D11 -3.13890 0.00000 0.00018 0.00001 0.00019 -3.13871 D12 0.02234 0.00000 0.00016 0.00009 0.00025 0.02259 D13 0.00208 0.00000 -0.00023 -0.00009 -0.00032 0.00176 D14 3.11391 0.00000 -0.00032 -0.00008 -0.00040 3.11350 D15 3.12298 0.00000 -0.00021 -0.00018 -0.00039 3.12259 D16 -0.04838 0.00000 -0.00030 -0.00017 -0.00047 -0.04885 D17 1.42506 0.00000 0.00142 -0.00023 0.00119 1.42625 D18 -0.61663 0.00000 0.00128 -0.00018 0.00110 -0.61553 D19 -1.69610 0.00000 0.00140 -0.00014 0.00125 -1.69484 D20 2.54539 0.00000 0.00126 -0.00009 0.00117 2.54656 D21 -0.00362 0.00000 0.00011 0.00010 0.00021 -0.00340 D22 3.13577 0.00000 0.00010 0.00009 0.00019 3.13597 D23 -3.11752 0.00000 0.00020 0.00009 0.00029 -3.11723 D24 0.02187 0.00000 0.00019 0.00008 0.00027 0.02215 D25 -1.89584 0.00001 -0.00098 0.00025 -0.00074 -1.89657 D26 0.23597 0.00000 -0.00107 0.00034 -0.00073 0.23524 D27 2.25588 0.00000 -0.00097 0.00041 -0.00056 2.25533 D28 1.21678 0.00001 -0.00108 0.00026 -0.00082 1.21596 D29 -2.93460 0.00000 -0.00116 0.00035 -0.00081 -2.93541 D30 -0.91469 0.00000 -0.00106 0.00042 -0.00064 -0.91533 D31 0.00339 0.00000 0.00006 -0.00003 0.00003 0.00342 D32 -3.14083 0.00000 0.00003 -0.00003 0.00000 -3.14083 D33 -3.13600 0.00000 0.00007 -0.00002 0.00005 -3.13595 D34 0.00296 0.00000 0.00004 -0.00002 0.00002 0.00298 D35 -0.84925 0.00002 0.00124 -0.00014 0.00111 -0.84814 D36 1.30749 0.00001 0.00122 -0.00006 0.00116 1.30866 D37 -2.96437 0.00001 0.00118 -0.00017 0.00101 -2.96336 D38 -0.88348 -0.00003 -0.00051 -0.00016 -0.00067 -0.88415 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002580 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-3.129610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018470 0.018336 0.042652 2 6 0 0.011250 0.081664 1.434486 3 6 0 1.217458 0.113891 2.161828 4 6 0 2.437863 0.081173 1.466922 5 6 0 2.434186 0.019183 0.061925 6 6 0 1.235672 -0.014211 -0.648242 7 1 0 0.971238 -0.868947 4.042600 8 1 0 -0.920926 -0.003842 -0.507368 9 1 0 -0.938614 0.109435 1.966032 10 6 0 1.132963 0.155873 3.649292 11 6 0 3.784104 0.145860 2.137163 12 1 0 3.379746 -0.000972 -0.479589 13 1 0 1.245380 -0.062873 -1.735369 14 1 0 4.268647 1.127848 1.944071 15 8 0 3.756958 -0.058488 3.549365 16 16 0 2.630892 0.817908 4.449746 17 8 0 2.722473 2.239034 4.110199 18 1 0 4.455726 -0.670365 1.794917 19 1 0 0.261331 0.755027 3.979822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393292 0.000000 3 C 2.436721 1.408901 0.000000 4 C 2.808194 2.426830 1.404761 0.000000 5 C 2.415793 2.785399 2.428783 1.406368 0.000000 6 C 1.399991 2.417883 2.813047 2.434806 1.393516 7 H 4.206498 2.937261 2.136329 3.112529 4.332986 8 H 1.088797 2.155704 3.422156 3.896988 3.403146 9 H 2.150279 1.088831 2.164948 3.413284 3.874216 10 C 3.777415 2.483770 1.490454 2.543833 3.818517 11 C 4.310827 3.838268 2.566963 1.505248 2.478898 12 H 3.401658 3.875213 3.415518 2.163977 1.089829 13 H 2.161773 3.404695 3.901303 3.420151 2.156446 14 H 4.786482 4.413571 3.222621 2.162168 2.852518 15 O 5.126326 4.303799 2.898971 2.469025 3.730682 16 S 5.185223 4.061573 2.779929 3.078519 4.464261 17 O 5.365452 4.377719 3.252300 3.424074 4.625945 18 H 4.820164 4.522038 3.352023 2.178109 2.750520 19 H 4.012855 2.644749 2.151822 3.392056 4.540119 6 7 8 9 10 6 C 0.000000 7 H 4.775406 0.000000 8 H 2.161219 5.003090 0.000000 9 H 3.402534 2.986118 2.476056 0.000000 10 C 4.302125 1.109551 4.639159 2.669635 0.000000 11 C 3.778704 3.545805 5.399375 4.725957 3.052078 12 H 2.150737 5.196584 4.300762 4.964018 4.703222 13 H 1.088259 5.840363 2.490853 4.301150 5.390275 14 H 4.150099 4.389069 5.849952 5.305960 3.699329 15 O 4.896809 2.942848 6.192145 4.958178 2.634632 16 S 5.350564 2.401187 6.153346 4.405921 1.822857 17 O 5.470873 3.568044 6.294981 4.747231 2.660552 18 H 4.094913 4.151285 5.886693 5.453097 3.893858 19 H 4.791664 1.773471 4.701967 2.431462 1.108141 11 12 13 14 15 11 C 0.000000 12 H 2.651878 0.000000 13 H 4.635212 2.477162 0.000000 14 H 1.111921 2.817536 4.908792 0.000000 15 O 1.427168 4.046983 5.851192 2.060628 0.000000 16 S 2.670128 5.052692 6.399302 3.009438 1.687240 17 O 3.066155 5.149349 6.453778 2.884008 2.581337 18 H 1.111050 2.603690 4.810227 1.814061 1.985134 19 H 4.021990 5.493851 5.856682 4.510196 3.614762 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.548675 4.102353 0.000000 19 H 2.416527 2.876890 4.939484 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 -2.958202 -0.860390 0.128904 2 6 0 -1.718977 -1.443691 -0.126724 3 6 0 -0.559169 -0.652417 -0.243914 4 6 0 -0.662824 0.741105 -0.100020 5 6 0 -1.918024 1.319778 0.159755 6 6 0 -3.059635 0.528569 0.272005 7 1 0 0.800943 -1.538260 -1.632899 8 1 0 -3.846358 -1.483682 0.219270 9 1 0 -1.646064 -2.524733 -0.234352 10 6 0 0.727534 -1.342538 -0.543217 11 6 0 0.512351 1.679057 -0.170599 12 1 0 -2.000038 2.400172 0.277008 13 1 0 -4.025680 0.987768 0.472507 14 1 0 0.743930 2.089888 0.836355 15 8 0 1.707440 1.098570 -0.691757 16 16 0 2.201797 -0.385663 -0.059741 17 8 0 2.225672 -0.318720 1.402527 18 1 0 0.330691 2.516577 -0.877700 19 1 0 0.770605 -2.332749 -0.047633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490528 0.7368904 0.6155667 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 343.1225054868 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000026 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082583178E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009452 -0.000001066 0.000014002 2 6 -0.000004860 -0.000000563 -0.000015432 3 6 0.000010385 0.000002807 0.000003233 4 6 -0.000000789 0.000004541 0.000000249 5 6 -0.000015280 -0.000003347 -0.000006607 6 6 0.000016939 -0.000000007 -0.000000703 7 1 -0.000005045 -0.000013059 0.000004111 8 1 -0.000000693 0.000001419 -0.000002073 9 1 -0.000000233 -0.000000334 0.000002088 10 6 -0.000022957 0.000002429 -0.000021606 11 6 -0.000017755 -0.000001658 0.000025581 12 1 0.000003844 -0.000000832 0.000000879 13 1 -0.000002117 0.000000132 -0.000002043 14 1 0.000004363 -0.000003216 -0.000000093 15 8 0.000024384 -0.000001447 -0.000015031 16 16 0.000027007 0.000012819 0.000021480 17 8 -0.000001312 0.000003670 -0.000001087 18 1 0.000008705 -0.000001598 -0.000007733 19 1 -0.000015134 -0.000000692 0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027007 RMS 0.000010332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156637 RMS 0.000031529 Search for a local minimum. Step number 38 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 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.09D-08 DEPred=-3.13D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 3.77D-03 DXMaxT set to 5.78D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 1 1 0 -1 1 0 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00543 0.01672 0.01874 0.01986 Eigenvalues --- 0.02118 0.02128 0.02153 0.02223 0.02269 Eigenvalues --- 0.02499 0.05681 0.06617 0.07513 0.10456 Eigenvalues --- 0.11398 0.12893 0.14736 0.15996 0.16002 Eigenvalues --- 0.16012 0.16677 0.17097 0.18153 0.21997 Eigenvalues --- 0.22420 0.22893 0.24228 0.24797 0.30582 Eigenvalues --- 0.32063 0.33579 0.33653 0.33686 0.33983 Eigenvalues --- 0.36094 0.36810 0.37076 0.38946 0.39907 Eigenvalues --- 0.41301 0.41541 0.42545 0.44928 0.47495 Eigenvalues --- 0.48564 0.50711 0.58289 0.89578 1.14217 Eigenvalues --- 6.73690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.52342745D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93451 0.31666 -0.34380 0.01099 0.08164 Iteration 1 RMS(Cart)= 0.00017908 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00002 -0.00001 -0.00002 -0.00003 2.63291 R2 2.64560 -0.00001 0.00003 0.00000 0.00002 2.64562 R3 2.05753 0.00000 0.00001 -0.00001 0.00000 2.05753 R4 2.66244 0.00001 0.00002 0.00001 0.00002 2.66246 R5 2.05759 0.00000 0.00001 0.00000 0.00001 2.05760 R6 2.65461 0.00004 0.00000 -0.00001 -0.00001 2.65460 R7 2.81655 -0.00001 -0.00002 0.00000 -0.00002 2.81653 R8 2.65765 0.00001 0.00000 0.00001 0.00001 2.65766 R9 2.84451 0.00005 0.00001 -0.00001 0.00001 2.84451 R10 2.63336 -0.00001 -0.00001 -0.00002 -0.00003 2.63334 R11 2.05948 0.00000 0.00002 0.00000 0.00002 2.05949 R12 2.05651 0.00000 0.00001 -0.00001 0.00001 2.05652 R13 2.09675 0.00001 0.00004 0.00001 0.00004 2.09679 R14 2.09408 0.00001 0.00000 0.00001 0.00001 2.09409 R15 2.10123 0.00000 -0.00002 0.00002 0.00000 2.10123 R16 2.69696 0.00000 -0.00003 -0.00002 -0.00005 2.69691 R17 2.09958 0.00001 0.00003 0.00001 0.00004 2.09962 R18 3.18842 0.00000 0.00001 0.00002 0.00003 3.18845 R19 2.76655 0.00000 0.00001 -0.00001 0.00000 2.76655 A1 2.09272 -0.00001 -0.00001 0.00000 -0.00001 2.09271 A2 2.09565 0.00000 0.00001 0.00001 0.00002 2.09567 A3 2.09481 0.00000 0.00000 -0.00001 -0.00001 2.09481 A4 2.10867 0.00002 0.00001 0.00000 0.00001 2.10868 A5 2.08673 -0.00001 0.00001 0.00000 0.00001 2.08675 A6 2.08778 -0.00001 -0.00002 -0.00001 -0.00003 2.08775 A7 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A8 2.05706 -0.00007 0.00003 -0.00002 0.00001 2.05706 A9 2.14551 0.00007 -0.00003 0.00002 -0.00001 2.14550 A10 2.08628 -0.00003 -0.00002 0.00000 -0.00002 2.08626 A11 2.16003 0.00013 -0.00001 0.00001 0.00000 2.16003 A12 2.03652 -0.00010 0.00003 -0.00001 0.00002 2.03654 A13 2.10881 0.00003 0.00002 0.00000 0.00002 2.10883 A14 2.08857 -0.00002 -0.00003 -0.00001 -0.00004 2.08853 A15 2.08581 -0.00001 0.00001 0.00001 0.00001 2.08582 A16 2.08945 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09645 0.00000 0.00000 -0.00001 -0.00002 2.09644 A18 2.09727 0.00000 0.00001 0.00001 0.00002 2.09730 A19 1.91347 0.00000 -0.00001 0.00002 0.00000 1.91348 A20 1.93638 -0.00001 0.00004 0.00001 0.00005 1.93643 A21 1.85357 0.00000 -0.00001 -0.00002 -0.00003 1.85354 A22 1.92876 -0.00002 0.00000 -0.00001 -0.00001 1.92875 A23 2.00142 0.00016 0.00012 -0.00001 0.00011 2.00153 A24 1.95186 -0.00005 -0.00006 0.00003 -0.00002 1.95183 A25 1.88239 -0.00006 -0.00001 -0.00001 -0.00002 1.88237 A26 1.90909 0.00000 -0.00009 -0.00002 -0.00011 1.90898 A27 1.78351 -0.00004 0.00003 0.00001 0.00004 1.78355 A28 2.05597 0.00006 0.00003 -0.00001 0.00002 2.05600 A29 1.91633 0.00000 0.00001 0.00000 0.00002 1.91635 D1 0.00020 0.00000 0.00001 0.00002 0.00003 0.00023 D2 3.13872 0.00000 0.00001 0.00003 0.00004 3.13876 D3 -3.13929 0.00000 0.00004 0.00001 0.00005 -3.13924 D4 -0.00076 0.00000 0.00003 0.00002 0.00005 -0.00071 D5 -0.00180 0.00000 -0.00002 -0.00002 -0.00004 -0.00184 D6 -3.14074 0.00000 -0.00002 -0.00001 -0.00003 -3.14077 D7 3.13769 0.00000 -0.00004 -0.00001 -0.00006 3.13763 D8 -0.00125 0.00000 -0.00004 0.00000 -0.00005 -0.00130 D9 -0.00019 0.00000 0.00002 0.00002 0.00003 -0.00015 D10 -3.12207 0.00000 0.00000 0.00006 0.00007 -3.12200 D11 -3.13871 0.00000 0.00002 0.00001 0.00003 -3.13868 D12 0.02259 0.00000 0.00001 0.00006 0.00006 0.02265 D13 0.00176 0.00000 -0.00004 -0.00005 -0.00009 0.00167 D14 3.11350 0.00000 -0.00004 -0.00004 -0.00007 3.11343 D15 3.12259 -0.00001 -0.00002 -0.00010 -0.00012 3.12247 D16 -0.04885 -0.00001 -0.00002 -0.00009 -0.00011 -0.04896 D17 1.42625 0.00000 0.00043 -0.00012 0.00031 1.42657 D18 -0.61553 0.00001 0.00043 -0.00011 0.00032 -0.61521 D19 -1.69484 0.00000 0.00042 -0.00007 0.00035 -1.69449 D20 2.54656 0.00001 0.00042 -0.00006 0.00036 2.54692 D21 -0.00340 0.00000 0.00003 0.00005 0.00008 -0.00332 D22 3.13597 0.00000 0.00004 0.00003 0.00007 3.13604 D23 -3.11723 0.00000 0.00003 0.00004 0.00006 -3.11716 D24 0.02215 0.00000 0.00004 0.00002 0.00006 0.02220 D25 -1.89657 -0.00003 -0.00040 0.00015 -0.00024 -1.89682 D26 0.23524 -0.00001 -0.00032 0.00013 -0.00019 0.23505 D27 2.25533 0.00001 -0.00024 0.00016 -0.00008 2.25525 D28 1.21596 -0.00003 -0.00040 0.00017 -0.00023 1.21573 D29 -2.93541 0.00000 -0.00032 0.00015 -0.00018 -2.93559 D30 -0.91533 0.00002 -0.00024 0.00018 -0.00006 -0.91539 D31 0.00342 0.00000 0.00000 -0.00001 -0.00002 0.00340 D32 -3.14083 0.00000 0.00000 -0.00002 -0.00003 -3.14086 D33 -3.13595 0.00000 -0.00001 0.00000 -0.00001 -3.13596 D34 0.00298 0.00000 -0.00001 0.00000 -0.00002 0.00297 D35 -0.84814 -0.00004 0.00034 -0.00004 0.00030 -0.84784 D36 1.30866 0.00000 0.00041 -0.00006 0.00035 1.30901 D37 -2.96336 -0.00004 0.00033 -0.00009 0.00024 -2.96312 D38 -0.88415 0.00000 -0.00011 -0.00004 -0.00015 -0.88430 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.088087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4272 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R19 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9038 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0721 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8178 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.561 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2006 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8606 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 122.9286 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.5348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7607 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 116.6839 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.8258 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.666 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5081 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1179 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.165 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.634 -DE/DX = 0.0 ! ! A20 A(3,10,19) 110.9466 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2015 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.5098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 114.6728 -DE/DX = 0.0002 ! ! A24 A(4,11,18) 111.8332 -DE/DX = 0.0 ! ! A25 A(14,11,15) 107.853 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 109.3831 -DE/DX = 0.0 ! ! A27 A(15,11,18) 102.1878 -DE/DX = 0.0 ! ! A28 A(11,15,16) 117.7987 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 109.7976 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0114 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8357 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.868 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1032 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.951 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7763 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0716 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0106 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8349 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2944 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3907 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9112 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7988 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7181 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -35.2673 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -97.1074 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 145.9071 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.195 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6777 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.6039 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2688 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -108.6657 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 13.4785 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 129.2208 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 69.6691 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -168.1867 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -52.4444 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.196 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9562 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6769 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1709 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -48.5947 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 74.9805 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -169.7879 -DE/DX = 0.0 ! ! D38 D(11,15,16,17) -50.6582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018470 0.018336 0.042652 2 6 0 0.011250 0.081664 1.434486 3 6 0 1.217458 0.113891 2.161828 4 6 0 2.437863 0.081173 1.466922 5 6 0 2.434186 0.019183 0.061925 6 6 0 1.235672 -0.014211 -0.648242 7 1 0 0.971238 -0.868947 4.042600 8 1 0 -0.920926 -0.003842 -0.507368 9 1 0 -0.938614 0.109435 1.966032 10 6 0 1.132963 0.155873 3.649292 11 6 0 3.784104 0.145860 2.137163 12 1 0 3.379746 -0.000972 -0.479589 13 1 0 1.245380 -0.062873 -1.735369 14 1 0 4.268647 1.127848 1.944071 15 8 0 3.756958 -0.058488 3.549365 16 16 0 2.630892 0.817908 4.449746 17 8 0 2.722473 2.239034 4.110199 18 1 0 4.455726 -0.670365 1.794917 19 1 0 0.261331 0.755027 3.979822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393292 0.000000 3 C 2.436721 1.408901 0.000000 4 C 2.808194 2.426830 1.404761 0.000000 5 C 2.415793 2.785399 2.428783 1.406368 0.000000 6 C 1.399991 2.417883 2.813047 2.434806 1.393516 7 H 4.206498 2.937261 2.136329 3.112529 4.332986 8 H 1.088797 2.155704 3.422156 3.896988 3.403146 9 H 2.150279 1.088831 2.164948 3.413284 3.874216 10 C 3.777415 2.483770 1.490454 2.543833 3.818517 11 C 4.310827 3.838268 2.566963 1.505248 2.478898 12 H 3.401658 3.875213 3.415518 2.163977 1.089829 13 H 2.161773 3.404695 3.901303 3.420151 2.156446 14 H 4.786482 4.413571 3.222621 2.162168 2.852518 15 O 5.126326 4.303799 2.898971 2.469025 3.730682 16 S 5.185223 4.061573 2.779929 3.078519 4.464261 17 O 5.365452 4.377719 3.252300 3.424074 4.625945 18 H 4.820164 4.522038 3.352023 2.178109 2.750520 19 H 4.012855 2.644749 2.151822 3.392056 4.540119 6 7 8 9 10 6 C 0.000000 7 H 4.775406 0.000000 8 H 2.161219 5.003090 0.000000 9 H 3.402534 2.986118 2.476056 0.000000 10 C 4.302125 1.109551 4.639159 2.669635 0.000000 11 C 3.778704 3.545805 5.399375 4.725957 3.052078 12 H 2.150737 5.196584 4.300762 4.964018 4.703222 13 H 1.088259 5.840363 2.490853 4.301150 5.390275 14 H 4.150099 4.389069 5.849952 5.305960 3.699329 15 O 4.896809 2.942848 6.192145 4.958178 2.634632 16 S 5.350564 2.401187 6.153346 4.405921 1.822857 17 O 5.470873 3.568044 6.294981 4.747231 2.660552 18 H 4.094913 4.151285 5.886693 5.453097 3.893858 19 H 4.791664 1.773471 4.701967 2.431462 1.108141 11 12 13 14 15 11 C 0.000000 12 H 2.651878 0.000000 13 H 4.635212 2.477162 0.000000 14 H 1.111921 2.817536 4.908792 0.000000 15 O 1.427168 4.046983 5.851192 2.060628 0.000000 16 S 2.670128 5.052692 6.399302 3.009438 1.687240 17 O 3.066155 5.149349 6.453778 2.884008 2.581337 18 H 1.111050 2.603690 4.810227 1.814061 1.985134 19 H 4.021990 5.493851 5.856682 4.510196 3.614762 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.548675 4.102353 0.000000 19 H 2.416527 2.876890 4.939484 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 -2.958202 -0.860390 0.128904 2 6 0 -1.718977 -1.443691 -0.126724 3 6 0 -0.559169 -0.652417 -0.243914 4 6 0 -0.662824 0.741105 -0.100020 5 6 0 -1.918024 1.319778 0.159755 6 6 0 -3.059635 0.528569 0.272005 7 1 0 0.800943 -1.538260 -1.632899 8 1 0 -3.846358 -1.483682 0.219270 9 1 0 -1.646064 -2.524733 -0.234352 10 6 0 0.727534 -1.342538 -0.543217 11 6 0 0.512351 1.679057 -0.170599 12 1 0 -2.000038 2.400172 0.277008 13 1 0 -4.025680 0.987768 0.472507 14 1 0 0.743930 2.089888 0.836355 15 8 0 1.707440 1.098570 -0.691757 16 16 0 2.201797 -0.385663 -0.059741 17 8 0 2.225672 -0.318720 1.402527 18 1 0 0.330691 2.516577 -0.877700 19 1 0 0.770605 -2.332749 -0.047633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490528 0.7368904 0.6155667 ********************************************************************** 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 -- -1.16461 -1.10358 -1.06583 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59021 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.805154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019415 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852888 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572255 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784044 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691639 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844773 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807102 Mulliken charges: 1 1 C -0.119030 2 C -0.201252 3 C 0.103087 4 C -0.092848 5 C -0.142137 6 C -0.158024 7 H 0.194846 8 H 0.145598 9 H 0.152073 10 C -0.607021 11 C -0.019415 12 H 0.147642 13 H 0.149182 14 H 0.147112 15 O -0.572255 16 S 1.215956 17 O -0.691639 18 H 0.155227 19 H 0.192898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026567 2 C -0.049179 3 C 0.103087 4 C -0.092848 5 C 0.005505 6 C -0.008842 10 C -0.219277 11 C 0.282924 15 O -0.572255 16 S 1.215956 17 O -0.691639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4443 Y= -0.9242 Z= -2.6659 Tot= 3.1697 N-N= 3.431225054868D+02 E-N=-6.145753711093D+02 KE=-3.440789195871D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|ESC14|18-Nov-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.0184704579,0.0183357892,0.0426521898|C,0.0112500 012,0.0816640446,1.4344857859|C,1.2174578874,0.1138908519,2.161827782| C,2.4378633327,0.0811725214,1.4669218675|C,2.4341864342,0.0191831066,0 .0619253617|C,1.2356724588,-0.0142106869,-0.6482417126|H,0.9712384646, -0.8689471073,4.0426004117|H,-0.9209255714,-0.0038418569,-0.5073682731 |H,-0.9386136743,0.1094351182,1.9660320402|C,1.1329629931,0.1558734476 ,3.6492924774|C,3.7841035156,0.145860098,2.1371630779|H,3.379745594,-0 .0009722864,-0.4795891657|H,1.2453802499,-0.0628734511,-1.7353687761|H ,4.268647329,1.127848398,1.9440706275|O,3.7569575954,-0.0584876375,3.5 493649372|S,2.6308918914,0.8179081171,4.4497461672|O,2.7224734167,2.23 90339887,4.1101994387|H,4.4557260453,-0.6703648933,1.794917159|H,0.261 3310182,0.7550268281,3.9798223039||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0780083|RMSD=6.482e-009|RMSF=1.033e-005|Dipole=-0.5849421,-1.095 4376,-0.1141114|PG=C01 [X(C8H8O2S1)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 18 08:56:19 2016. 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0184704579,0.0183357892,0.0426521898 C,0,0.0112500012,0.0816640446,1.4344857859 C,0,1.2174578874,0.1138908519,2.161827782 C,0,2.4378633327,0.0811725214,1.4669218675 C,0,2.4341864342,0.0191831066,0.0619253617 C,0,1.2356724588,-0.0142106869,-0.6482417126 H,0,0.9712384646,-0.8689471073,4.0426004117 H,0,-0.9209255714,-0.0038418569,-0.5073682731 H,0,-0.9386136743,0.1094351182,1.9660320402 C,0,1.1329629931,0.1558734476,3.6492924774 C,0,3.7841035156,0.145860098,2.1371630779 H,0,3.379745594,-0.0009722864,-0.4795891657 H,0,1.2453802499,-0.0628734511,-1.7353687761 H,0,4.268647329,1.127848398,1.9440706275 O,0,3.7569575954,-0.0584876375,3.5493649372 S,0,2.6308918914,0.8179081171,4.4497461672 O,0,2.7224734167,2.2390339887,4.1101994387 H,0,4.4557260453,-0.6703648933,1.794917159 H,0,0.2613310182,0.7550268281,3.9798223039 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.4272 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.6872 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9038 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0721 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0241 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8178 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.561 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2006 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8606 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9286 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5348 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7607 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6839 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8258 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.666 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5081 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7169 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1179 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.165 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.634 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 110.9466 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.2015 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 110.5098 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 114.6728 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 111.8332 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 107.853 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 109.3831 calculate D2E/DX2 analytically ! ! A27 A(15,11,18) 102.1878 calculate D2E/DX2 analytically ! ! A28 A(11,15,16) 117.7987 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 109.7976 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0114 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8357 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.868 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0437 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1032 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.951 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7763 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0716 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0106 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8813 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8349 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2944 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1007 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3907 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9112 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7988 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7181 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -35.2673 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -97.1074 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 145.9071 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.195 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6777 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.6039 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 1.2688 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -108.6657 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 13.4785 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 129.2208 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 69.6691 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -168.1867 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -52.4444 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.196 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.9562 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.6769 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.1709 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) -48.5947 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 74.9805 calculate D2E/DX2 analytically ! ! D37 D(18,11,15,16) -169.7879 calculate D2E/DX2 analytically ! ! D38 D(11,15,16,17) -50.6582 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018470 0.018336 0.042652 2 6 0 0.011250 0.081664 1.434486 3 6 0 1.217458 0.113891 2.161828 4 6 0 2.437863 0.081173 1.466922 5 6 0 2.434186 0.019183 0.061925 6 6 0 1.235672 -0.014211 -0.648242 7 1 0 0.971238 -0.868947 4.042600 8 1 0 -0.920926 -0.003842 -0.507368 9 1 0 -0.938614 0.109435 1.966032 10 6 0 1.132963 0.155873 3.649292 11 6 0 3.784104 0.145860 2.137163 12 1 0 3.379746 -0.000972 -0.479589 13 1 0 1.245380 -0.062873 -1.735369 14 1 0 4.268647 1.127848 1.944071 15 8 0 3.756958 -0.058488 3.549365 16 16 0 2.630892 0.817908 4.449746 17 8 0 2.722473 2.239034 4.110199 18 1 0 4.455726 -0.670365 1.794917 19 1 0 0.261331 0.755027 3.979822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393292 0.000000 3 C 2.436721 1.408901 0.000000 4 C 2.808194 2.426830 1.404761 0.000000 5 C 2.415793 2.785399 2.428783 1.406368 0.000000 6 C 1.399991 2.417883 2.813047 2.434806 1.393516 7 H 4.206498 2.937261 2.136329 3.112529 4.332986 8 H 1.088797 2.155704 3.422156 3.896988 3.403146 9 H 2.150279 1.088831 2.164948 3.413284 3.874216 10 C 3.777415 2.483770 1.490454 2.543833 3.818517 11 C 4.310827 3.838268 2.566963 1.505248 2.478898 12 H 3.401658 3.875213 3.415518 2.163977 1.089829 13 H 2.161773 3.404695 3.901303 3.420151 2.156446 14 H 4.786482 4.413571 3.222621 2.162168 2.852518 15 O 5.126326 4.303799 2.898971 2.469025 3.730682 16 S 5.185223 4.061573 2.779929 3.078519 4.464261 17 O 5.365452 4.377719 3.252300 3.424074 4.625945 18 H 4.820164 4.522038 3.352023 2.178109 2.750520 19 H 4.012855 2.644749 2.151822 3.392056 4.540119 6 7 8 9 10 6 C 0.000000 7 H 4.775406 0.000000 8 H 2.161219 5.003090 0.000000 9 H 3.402534 2.986118 2.476056 0.000000 10 C 4.302125 1.109551 4.639159 2.669635 0.000000 11 C 3.778704 3.545805 5.399375 4.725957 3.052078 12 H 2.150737 5.196584 4.300762 4.964018 4.703222 13 H 1.088259 5.840363 2.490853 4.301150 5.390275 14 H 4.150099 4.389069 5.849952 5.305960 3.699329 15 O 4.896809 2.942848 6.192145 4.958178 2.634632 16 S 5.350564 2.401187 6.153346 4.405921 1.822857 17 O 5.470873 3.568044 6.294981 4.747231 2.660552 18 H 4.094913 4.151285 5.886693 5.453097 3.893858 19 H 4.791664 1.773471 4.701967 2.431462 1.108141 11 12 13 14 15 11 C 0.000000 12 H 2.651878 0.000000 13 H 4.635212 2.477162 0.000000 14 H 1.111921 2.817536 4.908792 0.000000 15 O 1.427168 4.046983 5.851192 2.060628 0.000000 16 S 2.670128 5.052692 6.399302 3.009438 1.687240 17 O 3.066155 5.149349 6.453778 2.884008 2.581337 18 H 1.111050 2.603690 4.810227 1.814061 1.985134 19 H 4.021990 5.493851 5.856682 4.510196 3.614762 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.548675 4.102353 0.000000 19 H 2.416527 2.876890 4.939484 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 -2.958202 -0.860390 0.128904 2 6 0 -1.718977 -1.443691 -0.126724 3 6 0 -0.559169 -0.652417 -0.243914 4 6 0 -0.662824 0.741105 -0.100020 5 6 0 -1.918024 1.319778 0.159755 6 6 0 -3.059635 0.528569 0.272005 7 1 0 0.800943 -1.538260 -1.632899 8 1 0 -3.846358 -1.483682 0.219270 9 1 0 -1.646064 -2.524733 -0.234352 10 6 0 0.727534 -1.342538 -0.543217 11 6 0 0.512351 1.679057 -0.170599 12 1 0 -2.000038 2.400172 0.277008 13 1 0 -4.025680 0.987768 0.472507 14 1 0 0.743930 2.089888 0.836355 15 8 0 1.707440 1.098570 -0.691757 16 16 0 2.201797 -0.385663 -0.059741 17 8 0 2.225672 -0.318720 1.402527 18 1 0 0.330691 2.516577 -0.877700 19 1 0 0.770605 -2.332749 -0.047633 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490528 0.7368904 0.6155667 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 343.1225054868 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: "H:\Transition State-Computational Lab-Y3\Exercice 3\Xylylene-So2_endo_PM6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082583208E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16461 -1.10358 -1.06583 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59021 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201252 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092848 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.805154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847927 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.607021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019415 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852358 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852888 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572255 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784044 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691639 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844773 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807102 Mulliken charges: 1 1 C -0.119030 2 C -0.201252 3 C 0.103087 4 C -0.092848 5 C -0.142137 6 C -0.158024 7 H 0.194846 8 H 0.145598 9 H 0.152073 10 C -0.607021 11 C -0.019415 12 H 0.147642 13 H 0.149182 14 H 0.147112 15 O -0.572255 16 S 1.215956 17 O -0.691639 18 H 0.155227 19 H 0.192898 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026567 2 C -0.049179 3 C 0.103087 4 C -0.092848 5 C 0.005505 6 C -0.008842 10 C -0.219277 11 C 0.282924 15 O -0.572255 16 S 1.215956 17 O -0.691639 APT charges: 1 1 C -0.133466 2 C -0.242728 3 C 0.192420 4 C -0.109880 5 C -0.124388 6 C -0.241862 7 H 0.200808 8 H 0.180704 9 H 0.178512 10 C -0.813953 11 C 0.083932 12 H 0.170484 13 H 0.188375 14 H 0.113385 15 O -0.781125 16 S 1.564446 17 O -0.775266 18 H 0.131730 19 H 0.217882 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047238 2 C -0.064216 3 C 0.192420 4 C -0.109880 5 C 0.046097 6 C -0.053486 10 C -0.395262 11 C 0.329047 15 O -0.781125 16 S 1.564446 17 O -0.775266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4443 Y= -0.9242 Z= -2.6659 Tot= 3.1697 N-N= 3.431225054868D+02 E-N=-6.145753711044D+02 KE=-3.440789195927D+01 Exact polarizability: 119.849 0.595 102.521 -1.165 0.678 50.083 Approx polarizability: 87.927 -0.841 93.846 -2.982 0.611 44.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9331 -0.9746 -0.6766 0.0680 0.1848 0.6812 Low frequencies --- 27.6319 97.2283 141.3356 Diagonal vibrational polarizability: 187.7175232 49.2625366 59.6815145 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.6304 97.2283 141.3356 Red. masses -- 4.1153 5.3611 2.9708 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7054 9.0707 11.4006 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 16 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.4825 254.7967 294.4198 Red. masses -- 3.1005 3.3834 7.3325 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3577 3.3228 19.5888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 -0.11 0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 -0.16 -0.08 0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 -0.08 -0.19 -0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 0.06 -0.19 -0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 0.12 -0.07 0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 0.02 0.07 -0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 -0.04 0.01 -0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 -0.19 0.16 -0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 -0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 -0.04 -0.08 -0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 -0.07 -0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 0.24 -0.06 0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 0.07 0.19 -0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 -0.29 0.16 -0.05 15 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 0.23 0.18 0.32 16 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 -0.03 -0.03 -0.07 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 0.03 0.28 -0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 -0.08 -0.23 -0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 0.06 -0.11 -0.17 7 8 9 A A A Frequencies -- 338.9715 393.0168 410.0863 Red. masses -- 5.8872 9.0076 2.4851 Frc consts -- 0.3986 0.8198 0.2462 IR Inten -- 20.3575 26.2892 12.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 0.15 0.05 -0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 0.22 0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 -0.01 0.21 0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 -0.11 0.02 0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 -0.14 -0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 -0.18 -0.19 0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 0.16 -0.24 -0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 0.32 0.06 -0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 0.13 -0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 -0.28 0.01 0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 -0.08 -0.26 -0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 0.04 0.26 -0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 8 0.10 -0.02 0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 16 16 -0.07 -0.19 -0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 17 8 -0.02 0.16 -0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 0.20 0.02 -0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 -0.26 0.04 0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0452 454.8060 568.7221 Red. masses -- 6.2491 2.7008 6.2543 Frc consts -- 0.7033 0.3292 1.1919 IR Inten -- 21.7268 1.4299 1.5830 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 16 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8735 639.2317 663.2122 Red. masses -- 6.2081 3.4167 5.8363 Frc consts -- 1.3784 0.8226 1.5125 IR Inten -- 36.0284 26.1051 68.3515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 0.02 0.00 -0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 -0.02 -0.10 0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 -0.08 0.00 -0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 -0.04 0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 -0.02 0.07 -0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 0.05 0.02 0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 0.12 -0.21 0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 0.09 -0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 0.01 -0.12 0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 -0.01 0.03 -0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 -0.08 0.08 0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 -0.05 0.09 -0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 0.04 -0.04 0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 -0.03 0.23 -0.06 15 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 -0.03 0.32 -0.17 16 16 0.13 0.02 -0.02 0.05 -0.10 0.01 0.09 -0.18 0.05 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 0.01 0.02 19 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 -0.17 0.10 0.20 16 17 18 A A A Frequencies -- 747.0344 792.7427 828.0905 Red. masses -- 4.9294 1.2672 4.6030 Frc consts -- 1.6208 0.4692 1.8597 IR Inten -- 22.7462 47.8043 13.0738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.04 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 16 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8324 873.4912 897.4972 Red. masses -- 1.9665 2.7206 1.4065 Frc consts -- 0.8466 1.2230 0.6675 IR Inten -- 41.3815 16.6023 10.1569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.05 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.15 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 16 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8546 971.1670 984.4232 Red. masses -- 1.6088 1.7348 1.7163 Frc consts -- 0.8444 0.9640 0.9799 IR Inten -- 2.2882 8.7346 0.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0136 1070.2309 1092.8771 Red. masses -- 2.3442 5.3071 1.7050 Frc consts -- 1.5460 3.5815 1.1998 IR Inten -- 95.1277 124.5621 40.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.12 0.05 0.15 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.04 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.16 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.4946 1151.4821 1155.3878 Red. masses -- 5.7800 1.2204 1.3541 Frc consts -- 4.2300 0.9534 1.0650 IR Inten -- 37.1406 4.8679 4.0862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.05 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 16 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4760 1204.4280 1234.9705 Red. masses -- 1.3678 1.1579 1.1516 Frc consts -- 1.0890 0.9897 1.0349 IR Inten -- 22.1718 39.4370 44.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6960 1245.3209 1275.7895 Red. masses -- 1.1669 1.2188 1.4364 Frc consts -- 1.0617 1.1136 1.3775 IR Inten -- 19.0950 4.0831 45.6831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.06 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 -0.02 0.06 0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 -0.32 0.00 0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.10 0.02 0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 0.01 0.00 12 1 0.27 0.02 -0.05 -0.29 -0.03 0.05 0.20 -0.01 -0.04 13 1 -0.04 -0.08 0.00 0.03 0.06 0.00 0.22 0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 0.48 -0.03 -0.10 15 8 0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.04 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 0.41 -0.01 -0.14 19 1 -0.26 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1095 1304.2687 1347.7661 Red. masses -- 2.0770 1.3124 4.2159 Frc consts -- 2.0116 1.3153 4.5120 IR Inten -- 32.9293 16.4830 1.8410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.05 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.16 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 16 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8573 1535.3537 1645.0893 Red. masses -- 4.6882 4.9086 10.4041 Frc consts -- 6.0329 6.8175 16.5894 IR Inten -- 18.4913 35.5267 0.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.19 0.00 2 6 0.01 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.17 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.03 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.02 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.6396 2648.0212 2663.6084 Red. masses -- 10.6700 1.0840 1.0861 Frc consts -- 17.0662 4.4784 4.5400 IR Inten -- 16.7666 51.2280 102.2948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.15 0.03 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.6643 2732.1721 2747.7732 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6096 4.7578 IR Inten -- 65.6128 102.7868 26.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.61 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 -0.15 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.5022 2757.7737 2767.3044 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.2787 206.1039 130.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.43 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.63 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 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 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -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 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 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 -- 839.784502449.131042931.83683 X 0.99998 0.00115 -0.00653 Y -0.00097 0.99966 0.02607 Z 0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03537 0.02954 Rotational constants (GHZ): 2.14905 0.73689 0.61557 Zero-point vibrational energy 355781.7 (Joules/Mol) 85.03388 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.75 139.89 203.35 324.42 366.60 (Kelvin) 423.60 487.70 565.46 590.02 628.81 654.36 818.26 883.23 919.71 954.21 1074.81 1140.58 1191.44 1229.91 1256.76 1291.30 1357.99 1397.29 1416.36 1522.24 1539.82 1572.40 1603.51 1656.72 1662.34 1672.54 1732.90 1776.84 1787.96 1791.74 1835.57 1844.67 1876.55 1939.13 2126.30 2209.03 2366.91 2370.58 3809.91 3832.33 3901.48 3930.98 3953.43 3960.23 3967.82 3981.53 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.915 Vibration 1 0.593 1.984 5.993 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138868D-45 -45.857399 -105.590562 Total V=0 0.297024D+17 16.472791 37.930004 Vib (Bot) 0.184536D-59 -59.733919 -137.542431 Vib (Bot) 1 0.749433D+01 0.874733 2.014146 Vib (Bot) 2 0.211190D+01 0.324673 0.747587 Vib (Bot) 3 0.143815D+01 0.157805 0.363360 Vib (Bot) 4 0.875209D+00 -0.057888 -0.133293 Vib (Bot) 5 0.764235D+00 -0.116773 -0.268879 Vib (Bot) 6 0.647952D+00 -0.188457 -0.433939 Vib (Bot) 7 0.548145D+00 -0.261104 -0.601215 Vib (Bot) 8 0.455814D+00 -0.341212 -0.785670 Vib (Bot) 9 0.431399D+00 -0.365121 -0.840722 Vib (Bot) 10 0.396474D+00 -0.401786 -0.925145 Vib (Bot) 11 0.375582D+00 -0.425296 -0.979280 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305793 Vib (Bot) 13 0.239765D+00 -0.620214 -1.428096 Vib (V=0) 0.394704D+03 2.596271 5.978135 Vib (V=0) 1 0.801099D+01 0.903686 2.080814 Vib (V=0) 2 0.267028D+01 0.426557 0.982183 Vib (V=0) 3 0.202259D+01 0.305908 0.704380 Vib (V=0) 4 0.150796D+01 0.178391 0.410760 Vib (V=0) 5 0.141327D+01 0.150224 0.345904 Vib (V=0) 6 0.131844D+01 0.120060 0.276448 Vib (V=0) 7 0.124193D+01 0.094098 0.216668 Vib (V=0) 8 0.117658D+01 0.070623 0.162616 Vib (V=0) 9 0.116038D+01 0.064601 0.148750 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879035D+06 5.944006 13.686580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009448 -0.000001067 0.000013994 2 6 -0.000004856 -0.000000563 -0.000015425 3 6 0.000010377 0.000002808 0.000003233 4 6 -0.000000786 0.000004542 0.000000242 5 6 -0.000015275 -0.000003347 -0.000006601 6 6 0.000016931 -0.000000006 -0.000000702 7 1 -0.000005044 -0.000013059 0.000004111 8 1 -0.000000693 0.000001419 -0.000002073 9 1 -0.000000233 -0.000000334 0.000002088 10 6 -0.000022958 0.000002429 -0.000021606 11 6 -0.000017755 -0.000001658 0.000025582 12 1 0.000003844 -0.000000831 0.000000879 13 1 -0.000002117 0.000000132 -0.000002043 14 1 0.000004364 -0.000003216 -0.000000093 15 8 0.000024383 -0.000001447 -0.000015031 16 16 0.000027008 0.000012820 0.000021479 17 8 -0.000001312 0.000003668 -0.000001086 18 1 0.000008705 -0.000001598 -0.000007733 19 1 -0.000015135 -0.000000692 0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027008 RMS 0.000010331 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156638 RMS 0.000031529 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 --- 0.00047 0.00453 0.01148 0.01225 0.01367 Eigenvalues --- 0.01895 0.02213 0.02455 0.02700 0.02789 Eigenvalues --- 0.03001 0.04372 0.05044 0.05330 0.08811 Eigenvalues --- 0.09012 0.09127 0.10318 0.10920 0.11156 Eigenvalues --- 0.11239 0.12276 0.14646 0.15214 0.15747 Eigenvalues --- 0.15867 0.16806 0.16937 0.20063 0.21138 Eigenvalues --- 0.24364 0.25167 0.25397 0.25625 0.25918 Eigenvalues --- 0.26463 0.26512 0.27724 0.28138 0.35465 Eigenvalues --- 0.38151 0.39303 0.46270 0.49277 0.52627 Eigenvalues --- 0.53123 0.53997 0.68019 0.73116 1.08427 Eigenvalues --- 7.90403 Angle between quadratic step and forces= 87.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034710 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00002 0.00000 -0.00004 -0.00004 2.63290 R2 2.64560 -0.00001 0.00000 0.00005 0.00005 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66244 0.00001 0.00000 0.00004 0.00004 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65461 0.00004 0.00000 -0.00003 -0.00003 2.65458 R7 2.81655 -0.00001 0.00000 -0.00003 -0.00003 2.81652 R8 2.65765 0.00001 0.00000 0.00004 0.00004 2.65769 R9 2.84451 0.00005 0.00000 0.00000 0.00000 2.84451 R10 2.63336 -0.00001 0.00000 -0.00004 -0.00004 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09675 0.00001 0.00000 0.00005 0.00005 2.09679 R14 2.09408 0.00001 0.00000 0.00001 0.00001 2.09409 R15 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R16 2.69696 0.00000 0.00000 -0.00005 -0.00005 2.69690 R17 2.09958 0.00001 0.00000 0.00004 0.00004 2.09963 R18 3.18842 0.00000 0.00000 0.00006 0.00006 3.18848 R19 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 A1 2.09272 -0.00001 0.00000 -0.00001 -0.00001 2.09271 A2 2.09565 0.00000 0.00000 0.00004 0.00004 2.09569 A3 2.09481 0.00000 0.00000 -0.00003 -0.00003 2.09479 A4 2.10867 0.00002 0.00000 0.00001 0.00001 2.10868 A5 2.08673 -0.00001 0.00000 0.00003 0.00003 2.08676 A6 2.08778 -0.00001 0.00000 -0.00004 -0.00004 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05706 -0.00007 0.00000 0.00002 0.00002 2.05708 A9 2.14551 0.00007 0.00000 -0.00003 -0.00003 2.14548 A10 2.08628 -0.00003 0.00000 -0.00002 -0.00002 2.08626 A11 2.16003 0.00013 0.00000 0.00003 0.00003 2.16006 A12 2.03652 -0.00010 0.00000 -0.00001 -0.00001 2.03651 A13 2.10881 0.00003 0.00000 0.00002 0.00002 2.10883 A14 2.08857 -0.00002 0.00000 -0.00005 -0.00005 2.08852 A15 2.08581 -0.00001 0.00000 0.00003 0.00003 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09645 0.00000 0.00000 -0.00003 -0.00003 2.09642 A18 2.09727 0.00000 0.00000 0.00004 0.00004 2.09731 A19 1.91347 0.00000 0.00000 0.00001 0.00001 1.91348 A20 1.93638 -0.00001 0.00000 0.00007 0.00007 1.93645 A21 1.85357 0.00000 0.00000 -0.00005 -0.00005 1.85352 A22 1.92876 -0.00002 0.00000 -0.00001 -0.00001 1.92875 A23 2.00142 0.00016 0.00000 0.00016 0.00016 2.00158 A24 1.95186 -0.00005 0.00000 -0.00003 -0.00003 1.95183 A25 1.88239 -0.00006 0.00000 -0.00006 -0.00006 1.88233 A26 1.90909 0.00000 0.00000 -0.00013 -0.00013 1.90897 A27 1.78351 -0.00004 0.00000 0.00005 0.00005 1.78357 A28 2.05597 0.00006 0.00000 0.00006 0.00006 2.05603 A29 1.91633 0.00000 0.00000 0.00006 0.00006 1.91639 D1 0.00020 0.00000 0.00000 0.00004 0.00004 0.00024 D2 3.13872 0.00000 0.00000 0.00005 0.00005 3.13877 D3 -3.13929 0.00000 0.00000 0.00005 0.00005 -3.13924 D4 -0.00076 0.00000 0.00000 0.00006 0.00006 -0.00070 D5 -0.00180 0.00000 0.00000 -0.00005 -0.00005 -0.00185 D6 -3.14074 0.00000 0.00000 -0.00004 -0.00004 -3.14078 D7 3.13769 0.00000 0.00000 -0.00007 -0.00007 3.13762 D8 -0.00125 0.00000 0.00000 -0.00006 -0.00006 -0.00131 D9 -0.00019 0.00000 0.00000 0.00005 0.00005 -0.00014 D10 -3.12207 0.00000 0.00000 0.00012 0.00012 -3.12195 D11 -3.13871 0.00000 0.00000 0.00004 0.00004 -3.13867 D12 0.02259 0.00000 0.00000 0.00011 0.00011 0.02270 D13 0.00176 0.00000 0.00000 -0.00012 -0.00012 0.00164 D14 3.11350 0.00000 0.00000 -0.00010 -0.00010 3.11340 D15 3.12259 -0.00001 0.00000 -0.00019 -0.00019 3.12240 D16 -0.04885 -0.00001 0.00000 -0.00017 -0.00017 -0.04902 D17 1.42625 0.00000 0.00000 0.00056 0.00056 1.42681 D18 -0.61553 0.00001 0.00000 0.00058 0.00058 -0.61495 D19 -1.69484 0.00000 0.00000 0.00063 0.00063 -1.69421 D20 2.54656 0.00001 0.00000 0.00065 0.00065 2.54721 D21 -0.00340 0.00000 0.00000 0.00010 0.00010 -0.00330 D22 3.13597 0.00000 0.00000 0.00009 0.00009 3.13606 D23 -3.11723 0.00000 0.00000 0.00009 0.00009 -3.11714 D24 0.02215 0.00000 0.00000 0.00008 0.00008 0.02222 D25 -1.89657 -0.00003 0.00000 -0.00046 -0.00046 -1.89703 D26 0.23524 -0.00001 0.00000 -0.00042 -0.00042 0.23482 D27 2.25533 0.00001 0.00000 -0.00027 -0.00027 2.25506 D28 1.21596 -0.00003 0.00000 -0.00044 -0.00044 1.21551 D29 -2.93541 0.00000 0.00000 -0.00041 -0.00041 -2.93582 D30 -0.91533 0.00002 0.00000 -0.00026 -0.00026 -0.91558 D31 0.00342 0.00000 0.00000 -0.00002 -0.00002 0.00340 D32 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14086 D33 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13596 D34 0.00298 0.00000 0.00000 -0.00001 -0.00001 0.00297 D35 -0.84814 -0.00004 0.00000 0.00059 0.00059 -0.84755 D36 1.30866 0.00000 0.00000 0.00064 0.00064 1.30930 D37 -2.96336 -0.00004 0.00000 0.00050 0.00050 -2.96286 D38 -0.88415 0.00000 0.00000 -0.00020 -0.00020 -0.88436 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.262073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R15 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,15) 1.4272 -DE/DX = 0.0 ! ! R17 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R19 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9038 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0721 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0241 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8178 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.561 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2006 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8606 -DE/DX = -0.0001 ! ! A9 A(4,3,10) 122.9286 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 119.5348 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7607 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 116.6839 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.8258 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.666 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5081 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7169 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1179 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.165 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.634 -DE/DX = 0.0 ! ! A20 A(3,10,19) 110.9466 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.2015 -DE/DX = 0.0 ! ! A22 A(4,11,14) 110.5098 -DE/DX = 0.0 ! ! A23 A(4,11,15) 114.6728 -DE/DX = 0.0002 ! ! A24 A(4,11,18) 111.8332 -DE/DX = 0.0 ! ! A25 A(14,11,15) 107.853 -DE/DX = -0.0001 ! ! A26 A(14,11,18) 109.3831 -DE/DX = 0.0 ! ! A27 A(15,11,18) 102.1878 -DE/DX = 0.0 ! ! A28 A(11,15,16) 117.7987 -DE/DX = 0.0001 ! ! A29 A(15,16,17) 109.7976 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0114 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8357 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.868 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0437 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1032 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.951 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7763 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0716 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0106 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8349 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2944 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1007 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3907 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9112 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7988 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7181 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -35.2673 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -97.1074 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 145.9071 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.195 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6777 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.6039 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2688 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -108.6657 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 13.4785 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 129.2208 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 69.6691 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -168.1867 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -52.4444 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.196 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9562 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6769 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1709 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) -48.5947 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 74.9805 -DE/DX = 0.0 ! ! D37 D(18,11,15,16) -169.7879 -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 Fri Nov 18 08:56:27 2016.