Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5980. 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 06-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo -opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.92517 -0.30612 0. C -1.72979 -0.40999 -0.66698 C -0.83043 0.919 0. C -1.5483 2.14286 0.00037 C -3.14728 2.00929 0.66788 C -3.64122 0.91552 0.00023 H 0.9166 0.40574 -0.86308 H -3.34169 -1.16805 0.54183 H -1.16648 -1.35518 -0.67268 C 0.5913 0.94854 -0.00026 C -0.82555 3.36759 0.00049 H -3.69605 2.96285 0.67391 H -4.5968 0.97369 -0.54142 H -1.1393 3.91714 0.86331 O 0.54731 3.36766 0.00021 S 1.26332 2.14577 -0.00025 O 0.5749 1.13595 1.13784 H -1.13964 3.9175 -0.86198 H 0.91692 0.40554 0.8623 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) 1.7378 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) 1.7379 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(10,16) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,15) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 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) 101.9062 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 113.2019 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.4476 estimate D2E/DX2 ! ! A8 A(2,3,10) 122.2243 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 113.5353 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 122.2615 estimate D2E/DX2 ! ! A13 A(4,5,6) 101.8534 estimate D2E/DX2 ! ! A14 A(4,5,12) 113.2294 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(3,10,16) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,19) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,15) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(11,15,16) 120.3669 estimate D2E/DX2 ! ! A32 A(10,16,15) 120.3239 estimate D2E/DX2 ! ! A33 A(10,16,17) 43.1923 estimate D2E/DX2 ! ! A34 A(15,16,17) 108.2444 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 53.4719 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -126.5219 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -68.55 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 111.4593 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 111.444 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -68.5467 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -49.0759 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 156.4942 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5395 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 25.1095 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 49.4848 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -155.2734 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -155.2426 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 30.5209 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 153.0187 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -84.4834 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -49.1274 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.4885 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 156.5245 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 25.1404 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.4891 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 152.9977 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -84.4936 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 53.4612 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -126.5483 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 84.6646 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -152.8375 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -122.4894 estimate D2E/DX2 ! ! D42 D(19,10,16,17) -37.8332 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 122.5114 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -122.5059 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -0.0078 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -45.86 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925170 -0.306122 0.000000 2 6 0 -1.729790 -0.409988 -0.666978 3 6 0 -0.830431 0.918999 0.000000 4 6 0 -1.548301 2.142865 0.000370 5 6 0 -3.147281 2.009286 0.667882 6 6 0 -3.641222 0.915517 0.000234 7 1 0 0.916596 0.405741 -0.863076 8 1 0 -3.341695 -1.168047 0.541833 9 1 0 -1.166482 -1.355177 -0.672680 10 6 0 0.591296 0.948542 -0.000263 11 6 0 -0.825551 3.367591 0.000485 12 1 0 -3.696051 2.962845 0.673911 13 1 0 -4.596797 0.973694 -0.541420 14 1 0 -1.139300 3.917139 0.863305 15 8 0 0.547310 3.367659 0.000212 16 16 0 1.263322 2.145767 -0.000247 17 8 0 0.574897 1.135951 1.137841 18 1 0 -1.139643 3.917503 -0.861978 19 1 0 0.916920 0.405536 0.862300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.737789 0.000000 4 C 2.809503 2.644872 1.418868 0.000000 5 C 2.420024 3.105483 2.646241 1.737859 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.776189 2.015053 3.136695 4.629286 8 H 1.099995 2.152700 3.309953 3.804153 3.185770 9 H 2.155458 1.100332 2.395267 3.582608 4.127988 10 C 3.733593 2.770839 1.422034 2.450364 3.943166 11 C 4.231379 3.941225 2.448597 1.422083 2.771433 12 H 3.425575 4.127974 3.583747 2.395591 1.100209 13 H 2.173799 3.185918 3.805475 3.309656 2.153127 14 H 4.665893 4.627577 3.135210 2.014941 2.776703 15 O 5.055174 4.461047 2.809645 2.427284 3.992614 16 S 4.853373 3.991883 2.426677 2.811625 4.463009 17 O 3.952813 3.310420 1.821180 2.610687 3.852037 18 H 4.665847 4.371896 3.135227 2.014941 3.164234 19 H 4.001459 3.163675 2.015053 3.136646 4.373505 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.752223 0.000000 9 H 3.425376 2.734282 2.498322 0.000000 10 C 4.232647 1.070000 4.499137 2.974735 0.000000 11 C 3.733721 3.543073 5.214983 4.782669 2.803436 12 H 2.156015 5.493416 4.148166 5.182407 4.784691 13 H 1.099953 5.551895 2.708463 4.148244 5.216300 14 H 4.001779 4.420070 5.550946 5.491567 3.543061 15 O 4.853535 3.107185 5.999195 5.069028 2.419517 16 S 5.056488 1.972912 5.699245 4.314246 1.372941 17 O 4.372459 2.157229 4.582938 3.537811 1.153547 18 H 4.001653 4.069471 5.716864 5.276145 3.543083 19 H 4.666893 1.725376 4.551336 3.129990 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.976086 0.000000 13 H 4.499633 2.499019 0.000000 14 H 1.070000 2.735602 4.753041 0.000000 15 O 1.372861 4.315536 5.699672 1.972691 0.000000 16 S 2.419968 5.071241 6.000634 3.107422 1.416225 17 O 2.869677 4.668380 5.439914 3.278543 2.505091 18 H 1.070000 3.131381 4.551997 1.725283 1.972691 19 H 3.542978 5.277766 5.717893 4.069323 3.107085 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 3.107390 3.830921 0.000000 19 H 1.972912 0.852296 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 -2.721182 -0.854209 0.020971 2 6 0 -1.688344 -1.463659 -0.647160 3 6 0 -0.311948 -0.576680 -0.065168 4 6 0 -0.478260 0.830860 -0.131183 5 6 0 -1.975837 1.385587 0.554159 6 6 0 -2.886728 0.550557 -0.045062 7 1 0 1.055875 -1.792161 -0.909033 8 1 0 -3.432080 -1.447217 0.615072 9 1 0 -1.551916 -2.554551 -0.601647 10 6 0 1.001542 -1.121458 -0.077104 11 6 0 0.674709 1.659802 -0.207583 12 1 0 -2.095588 2.478301 0.508382 13 1 0 -3.754433 0.960628 -0.582487 14 1 0 0.633658 2.332028 0.623878 15 8 0 1.931637 1.107731 -0.217466 16 16 0 2.097037 -0.297261 -0.151643 17 8 0 1.095687 -0.885940 1.048213 18 1 0 0.581970 2.245182 -1.098442 19 1 0 1.107612 -1.705156 0.813372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2743284 0.8719019 0.6870016 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 358.2023228951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.888907471648 A.U. after 35 cycles NFock= 34 Conv=0.91D-08 -V/T= 1.0254 ********************************************************************** 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 -- -1.57252 -1.26309 -1.06173 -1.05879 -1.01602 Alpha occ. eigenvalues -- -0.93832 -0.88938 -0.86973 -0.79236 -0.74035 Alpha occ. eigenvalues -- -0.68946 -0.65747 -0.62178 -0.60818 -0.59476 Alpha occ. eigenvalues -- -0.56538 -0.54753 -0.53661 -0.50915 -0.49715 Alpha occ. eigenvalues -- -0.44690 -0.43915 -0.42527 -0.41554 -0.38112 Alpha occ. eigenvalues -- -0.37186 -0.34677 -0.31670 -0.24121 Alpha virt. eigenvalues -- -0.01485 -0.00679 0.00711 0.02463 0.04483 Alpha virt. eigenvalues -- 0.06850 0.10227 0.11672 0.12681 0.14795 Alpha virt. eigenvalues -- 0.15044 0.16152 0.16946 0.18333 0.19366 Alpha virt. eigenvalues -- 0.19529 0.19864 0.20312 0.20814 0.20963 Alpha virt. eigenvalues -- 0.21793 0.22229 0.22595 0.25629 0.26914 Alpha virt. eigenvalues -- 0.27465 0.29315 0.29755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096690 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.182214 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940635 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.159198 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.094573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173761 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 0.817056 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849433 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864336 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.295192 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.102721 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864681 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 0.841328 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852909 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.371906 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 5.575331 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.446540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844820 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 0.626675 Mulliken charges: 1 1 C -0.096690 2 C -0.182214 3 C 0.059365 4 C -0.159198 5 C -0.094573 6 C -0.173761 7 H 0.182944 8 H 0.150567 9 H 0.135664 10 C -0.295192 11 C -0.102721 12 H 0.135319 13 H 0.158672 14 H 0.147091 15 O -0.371906 16 S 0.424669 17 O -0.446540 18 H 0.155180 19 H 0.373325 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053877 2 C -0.046550 3 C 0.059365 4 C -0.159198 5 C 0.040746 6 C -0.015089 10 C -0.112248 11 C 0.199550 15 O -0.371906 16 S 0.424669 17 O -0.073216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4158 Y= -1.1772 Z= -0.4335 Tot= 2.7221 N-N= 3.582023228951D+02 E-N=-6.407883210803D+02 KE=-3.500990818987D+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 0.032186051 -0.035831417 -0.034787252 2 6 0.042933933 0.046207991 0.117296074 3 6 -0.239976634 -0.015223831 -0.139722550 4 6 -0.059359202 -0.117927582 0.077302751 5 6 0.067305312 0.013135162 -0.117767265 6 6 -0.017337414 0.046009290 0.036475227 7 1 0.026429989 -0.064197988 -0.036171625 8 1 -0.009901861 -0.001104937 -0.015488551 9 1 -0.003876909 0.015204349 -0.013962216 10 6 -0.247923327 -0.240954392 -0.655488891 11 6 -0.070794096 0.051803941 0.018806360 12 1 0.011578341 -0.010321328 0.014634680 13 1 -0.005149121 -0.008006995 0.015522064 14 1 -0.006336412 0.023038434 0.023715170 15 8 -0.042674490 0.147284741 -0.012469515 16 16 0.440014543 0.354527937 -0.121346941 17 8 -0.065393217 0.054497644 0.657664982 18 1 -0.001237736 0.019634936 -0.024638986 19 1 0.149512250 -0.277775956 0.210426481 ------------------------------------------------------------------- Cartesian Forces: Max 0.657664982 RMS 0.170276207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.830270441 RMS 0.144182139 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01245 0.01740 0.01899 0.02058 0.02115 Eigenvalues --- 0.02267 0.02387 0.03041 0.03890 0.03921 Eigenvalues --- 0.04850 0.05376 0.06332 0.07901 0.08092 Eigenvalues --- 0.08356 0.09293 0.09910 0.12391 0.12798 Eigenvalues --- 0.13089 0.13261 0.16000 0.16000 0.16245 Eigenvalues --- 0.16470 0.16947 0.16974 0.17415 0.22363 Eigenvalues --- 0.22864 0.23085 0.24545 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.36471 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39757 0.40221 0.41656 Eigenvalues --- 0.42654 0.48234 0.48765 0.49203 1.06984 Eigenvalues --- 1.34207 RFO step: Lambda=-1.28824274D+00 EMin= 1.24534628D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.06590647 RMS(Int)= 0.00681011 Iteration 2 RMS(Cart)= 0.01148915 RMS(Int)= 0.00036340 Iteration 3 RMS(Cart)= 0.00020550 RMS(Int)= 0.00031953 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00031953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.02970 0.00000 -0.00630 -0.00631 2.58791 R2 2.67590 0.01483 0.00000 0.00418 0.00420 2.68011 R3 2.07869 -0.00301 0.00000 -0.00073 -0.00073 2.07796 R4 3.28395 -0.08675 0.00000 -0.02349 -0.02348 3.26047 R5 2.07933 -0.01497 0.00000 -0.00363 -0.00363 2.07570 R6 2.68127 0.01856 0.00000 0.00086 0.00097 2.68224 R7 2.68725 0.16462 0.00000 0.03892 0.03893 2.72618 R8 3.28408 -0.08754 0.00000 -0.02404 -0.02403 3.26004 R9 2.68735 0.11423 0.00000 0.02278 0.02290 2.71025 R10 2.59524 -0.02790 0.00000 -0.00614 -0.00615 2.58908 R11 2.07909 -0.01464 0.00000 -0.00355 -0.00355 2.07554 R12 2.07861 -0.00359 0.00000 -0.00087 -0.00087 2.07774 R13 2.02201 0.06977 0.00000 0.01655 0.01655 2.03856 R14 2.59448 0.57636 0.00000 0.08656 0.08645 2.68093 R15 2.02201 0.35610 0.00000 0.08449 0.08449 2.10650 R16 2.02201 0.03281 0.00000 0.00779 0.00779 2.02979 R17 2.59433 0.09415 0.00000 0.01983 0.01982 2.61415 R18 2.02201 0.03031 0.00000 0.00719 0.00719 2.02920 R19 2.67628 0.17135 0.00000 0.02981 0.02967 2.70595 R20 3.15584 0.44220 0.00000 0.10335 0.10335 3.25919 A1 2.10096 -0.00233 0.00000 -0.00113 -0.00117 2.09979 A2 2.10570 0.00424 0.00000 0.00140 0.00142 2.10712 A3 2.07652 -0.00191 0.00000 -0.00027 -0.00025 2.07627 A4 1.77860 0.00420 0.00000 0.00171 0.00173 1.78033 A5 2.10981 -0.00534 0.00000 -0.00064 -0.00061 2.10920 A6 1.97575 0.00517 0.00000 0.00116 0.00113 1.97687 A7 1.98003 0.01592 0.00000 0.00415 0.00412 1.98415 A8 2.13322 -0.01729 0.00000 -0.00293 -0.00291 2.13030 A9 2.08050 0.01511 0.00000 0.00262 0.00253 2.08303 A10 1.98156 -0.00807 0.00000 -0.00006 -0.00005 1.98152 A11 2.07798 0.07291 0.00000 0.01288 0.01287 2.09086 A12 2.13387 -0.04971 0.00000 -0.00877 -0.00880 2.12506 A13 1.77768 0.01573 0.00000 0.00391 0.00392 1.78160 A14 1.97623 -0.00057 0.00000 0.00009 0.00008 1.97631 A15 2.11010 -0.00762 0.00000 -0.00102 -0.00101 2.10909 A16 2.10053 -0.00163 0.00000 -0.00102 -0.00101 2.09952 A17 2.07699 -0.00223 0.00000 -0.00032 -0.00032 2.07666 A18 2.10566 0.00386 0.00000 0.00134 0.00133 2.10699 A19 1.86875 0.04613 0.00000 0.01037 0.01025 1.87900 A20 2.10307 -0.06757 0.00000 -0.01322 -0.01360 2.08947 A21 1.86875 -0.00304 0.00000 -0.00159 -0.00116 1.86759 A22 1.86875 0.02596 0.00000 0.00543 0.00570 1.87445 A23 1.87557 -0.06151 0.00000 -0.01697 -0.01702 1.85855 A24 1.86875 0.05505 0.00000 0.01420 0.01419 1.88294 A25 1.86853 0.05298 0.00000 0.01600 0.01592 1.88446 A26 2.10398 0.04612 0.00000 0.00498 0.00468 2.10866 A27 1.86853 -0.06337 0.00000 -0.01477 -0.01464 1.85390 A28 1.86853 -0.00462 0.00000 0.00122 0.00105 1.86958 A29 1.87543 -0.00038 0.00000 -0.00058 -0.00053 1.87490 A30 1.86853 -0.03425 0.00000 -0.00731 -0.00719 1.86135 A31 2.10080 -0.00288 0.00000 0.00000 -0.00071 2.10009 A32 2.10005 -0.06366 0.00000 -0.00725 -0.00684 2.09320 A33 0.75385 0.83027 0.00000 0.22451 0.22547 0.97932 A34 1.88922 -0.34351 0.00000 -0.08509 -0.08671 1.80251 D1 0.93326 -0.01464 0.00000 -0.00440 -0.00437 0.92890 D2 -3.14154 -0.00758 0.00000 -0.00174 -0.00170 3.13994 D3 -2.20822 -0.00373 0.00000 -0.00146 -0.00145 -2.20967 D4 0.00016 0.00333 0.00000 0.00120 0.00122 0.00137 D5 -1.19642 0.03149 0.00000 0.00900 0.00899 -1.18743 D6 1.94533 0.02217 0.00000 0.00635 0.00633 1.95167 D7 1.94506 0.02075 0.00000 0.00611 0.00613 1.95119 D8 -1.19637 0.01144 0.00000 0.00345 0.00347 -1.19290 D9 -0.85654 0.00100 0.00000 0.00147 0.00144 -0.85510 D10 2.73134 -0.03592 0.00000 -0.00839 -0.00822 2.72312 D11 3.13355 0.00121 0.00000 0.00023 0.00016 3.13371 D12 0.43824 -0.03571 0.00000 -0.00963 -0.00950 0.42874 D13 0.86367 -0.00129 0.00000 -0.00113 -0.00113 0.86254 D14 -2.71003 0.01881 0.00000 0.00554 0.00564 -2.70439 D15 -2.70949 0.02534 0.00000 0.00684 0.00670 -2.70279 D16 -0.00001 0.04544 0.00000 0.01350 0.01348 0.01346 D17 0.53269 0.00291 0.00000 0.00032 0.00045 0.53314 D18 2.67068 0.02991 0.00000 0.00729 0.00730 2.67798 D19 -1.47451 0.05299 0.00000 0.01563 0.01570 -1.45881 D20 -2.13806 -0.03559 0.00000 -0.01034 -0.01001 -2.14808 D21 -0.00007 -0.00859 0.00000 -0.00337 -0.00316 -0.00323 D22 2.13792 0.01449 0.00000 0.00497 0.00524 2.14316 D23 -0.85743 0.01187 0.00000 0.00339 0.00342 -0.85402 D24 3.13267 0.01003 0.00000 0.00167 0.00167 3.13434 D25 2.73187 -0.04358 0.00000 -0.00964 -0.00961 2.72226 D26 0.43878 -0.04542 0.00000 -0.01136 -0.01135 0.42743 D27 -2.13815 -0.03832 0.00000 -0.01001 -0.01012 -2.14827 D28 0.00003 0.03689 0.00000 0.00968 0.00946 0.00948 D29 2.13820 -0.03288 0.00000 -0.00993 -0.00996 2.12824 D30 0.53214 -0.00191 0.00000 0.00017 0.00010 0.53223 D31 2.67031 0.07330 0.00000 0.01985 0.01967 2.68998 D32 -1.47469 0.00353 0.00000 0.00024 0.00025 -1.47444 D33 0.93307 -0.01269 0.00000 -0.00408 -0.00410 0.92897 D34 -2.20868 -0.00322 0.00000 -0.00139 -0.00139 -2.21008 D35 3.14149 -0.00468 0.00000 -0.00117 -0.00117 3.14032 D36 -0.00027 0.00479 0.00000 0.00153 0.00154 0.00127 D37 0.00015 -0.10890 0.00000 -0.02950 -0.02938 -0.02923 D38 1.47768 -0.02144 0.00000 -0.00447 -0.00367 1.47400 D39 2.13814 -0.07218 0.00000 -0.02014 -0.02031 2.11783 D40 -2.66752 0.01528 0.00000 0.00489 0.00540 -2.66212 D41 -2.13784 -0.10398 0.00000 -0.03023 -0.03028 -2.16812 D42 -0.66031 -0.01652 0.00000 -0.00520 -0.00458 -0.66489 D43 0.00005 -0.15497 0.00000 -0.04272 -0.04252 -0.04247 D44 2.13823 -0.05203 0.00000 -0.01591 -0.01593 2.12230 D45 -2.13813 -0.07118 0.00000 -0.01952 -0.01949 -2.15762 D46 -0.00014 0.19251 0.00000 0.05305 0.05258 0.05245 D47 -0.80041 -0.61036 0.00000 -0.16683 -0.16497 -0.96538 Item Value Threshold Converged? Maximum Force 0.830270 0.000450 NO RMS Force 0.144182 0.000300 NO Maximum Displacement 0.494988 0.001800 NO RMS Displacement 0.074935 0.001200 NO Predicted change in Energy=-4.892724D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942146 -0.311754 -0.021709 2 6 0 -1.754442 -0.412316 -0.696005 3 6 0 -0.850095 0.895948 -0.027063 4 6 0 -1.558273 2.125829 -0.004441 5 6 0 -3.140823 1.997095 0.670150 6 6 0 -3.651043 0.916426 0.000106 7 1 0 0.922835 0.367479 -0.902587 8 1 0 -3.359990 -1.177278 0.512532 9 1 0 -1.197305 -1.358702 -0.717414 10 6 0 0.592459 0.910646 -0.031068 11 6 0 -0.835412 3.364538 -0.002644 12 1 0 -3.681613 2.952816 0.691903 13 1 0 -4.611863 0.986490 -0.529798 14 1 0 -1.137534 3.923302 0.863519 15 8 0 0.547516 3.378099 -0.033986 16 16 0 1.283196 2.149733 -0.016399 17 8 0 0.698275 1.357983 1.399777 18 1 0 -1.168052 3.907199 -0.867473 19 1 0 0.926936 0.321765 0.854328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369462 0.000000 3 C 2.415625 1.725364 0.000000 4 C 2.803072 2.637977 1.419379 0.000000 5 C 2.418455 3.097369 2.635539 1.725140 0.000000 6 C 1.418252 2.418103 2.801155 2.417098 1.370084 7 H 4.021863 2.796171 2.046730 3.170861 4.652147 8 H 1.099609 2.150235 3.299848 3.797889 3.185831 9 H 2.150482 1.098411 2.383398 3.574995 4.118734 10 C 3.740024 2.774944 1.442635 2.470431 3.950883 11 C 4.237194 3.948417 2.468755 1.434200 2.763597 12 H 3.422494 4.118785 3.572830 2.382724 1.098330 13 H 2.175212 3.185771 3.796293 3.301289 2.150619 14 H 4.687852 4.648686 3.168696 2.039923 2.785827 15 O 5.078671 4.483807 2.848585 2.450184 4.000853 16 S 4.890037 4.031527 2.474475 2.841595 4.479575 17 O 4.249860 3.679957 2.155644 2.766483 3.959734 18 H 4.654276 4.362507 3.142454 2.017517 3.147158 19 H 4.017286 3.183112 2.065037 3.188792 4.403103 6 7 8 9 10 6 C 0.000000 7 H 4.694312 0.000000 8 H 2.175061 4.767749 0.000000 9 H 3.422262 2.740253 2.494571 0.000000 10 C 4.243621 1.078760 4.502975 2.970567 0.000000 11 C 3.731091 3.589386 5.221780 4.790706 2.839227 12 H 2.150907 5.516095 4.146479 5.171764 4.791747 13 H 1.099492 5.581669 2.708418 4.146605 5.228715 14 H 4.013043 4.473044 5.574802 5.513846 3.587375 15 O 4.867124 3.155814 6.026503 5.093992 2.467863 16 S 5.086063 2.022775 5.736545 4.353554 1.418686 17 O 4.590275 2.516427 4.866648 3.931425 1.502872 18 H 3.982795 4.111284 5.706217 5.268120 3.574675 19 H 4.694807 1.757515 4.554305 3.131573 1.114712 11 12 13 14 15 11 C 0.000000 12 H 2.958509 0.000000 13 H 4.493839 2.494866 0.000000 14 H 1.074120 2.728303 4.757853 0.000000 15 O 1.383349 4.311997 5.708311 1.985486 0.000000 16 S 2.442220 5.078973 6.030625 3.127257 1.431928 17 O 2.888814 4.714658 5.662053 3.199786 2.481789 18 H 1.073806 3.108133 4.528179 1.731336 1.979349 19 H 3.619218 5.309194 5.747692 4.151288 3.205345 16 17 18 19 16 S 0.000000 17 O 1.724690 0.000000 18 H 3.133948 3.888715 0.000000 19 H 2.055858 1.193125 4.495432 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 -2.754061 -0.859069 0.036394 2 6 0 -1.737691 -1.468477 -0.649931 3 6 0 -0.355618 -0.600665 -0.089879 4 6 0 -0.508700 0.809517 -0.140764 5 6 0 -1.978320 1.368872 0.568775 6 6 0 -2.908520 0.549804 -0.015164 7 1 0 1.015442 -1.848421 -0.957290 8 1 0 -3.460202 -1.450507 0.636983 9 1 0 -1.608914 -2.558752 -0.614980 10 6 0 0.969763 -1.169561 -0.120160 11 6 0 0.649965 1.649131 -0.238095 12 1 0 -2.088382 2.461096 0.533230 13 1 0 -3.782754 0.971379 -0.531760 14 1 0 0.636159 2.330530 0.592110 15 8 0 1.919136 1.101703 -0.294518 16 16 0 2.099761 -0.315908 -0.204115 17 8 0 1.309340 -0.722440 1.273897 18 1 0 0.525340 2.229774 -1.132736 19 1 0 1.078421 -1.791985 0.798189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2032125 0.8374678 0.6774152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0400611059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.012246 -0.007598 -0.002055 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.553904601301 A.U. after 30 cycles NFock= 29 Conv=0.32D-08 -V/T= 1.0161 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 0.028014044 -0.034965827 -0.034125049 2 6 0.047616499 0.045789091 0.115400262 3 6 -0.149808070 -0.007627330 -0.090399343 4 6 -0.045834584 -0.111337619 0.077624056 5 6 0.066614470 0.016856535 -0.119585505 6 6 -0.017948431 0.040963514 0.035222407 7 1 0.005861257 -0.048764121 -0.036387920 8 1 -0.010025034 -0.000744946 -0.014924710 9 1 -0.003675886 0.014019572 -0.013882988 10 6 -0.156753744 -0.232560258 -0.292821336 11 6 -0.067395494 0.044925378 0.013047581 12 1 0.011045590 -0.009471190 0.014989283 13 1 -0.005240552 -0.008313093 0.015811317 14 1 -0.003868381 0.018800054 0.021425607 15 8 -0.026097894 0.100547024 -0.009521791 16 16 0.262658235 0.171937313 0.021447789 17 8 0.024884849 0.092240600 0.223956437 18 1 -0.002284921 0.018404524 -0.021818521 19 1 0.042238047 -0.110699220 0.094542424 ------------------------------------------------------------------- Cartesian Forces: Max 0.292821336 RMS 0.090271485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.402374599 RMS 0.071767972 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.35D-01 DEPred=-4.89D-01 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0690D+00 Trust test= 6.85D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09267178 RMS(Int)= 0.03139950 Iteration 2 RMS(Cart)= 0.06929289 RMS(Int)= 0.00732235 Iteration 3 RMS(Cart)= 0.00736579 RMS(Int)= 0.00107529 Iteration 4 RMS(Cart)= 0.00007449 RMS(Int)= 0.00107461 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00107461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58791 -0.02590 -0.01262 0.00000 -0.01263 2.57528 R2 2.68011 0.01804 0.00841 0.00000 0.00852 2.68862 R3 2.07796 -0.00286 -0.00146 0.00000 -0.00146 2.07650 R4 3.26047 -0.08492 -0.04696 0.00000 -0.04690 3.21356 R5 2.07570 -0.01367 -0.00726 0.00000 -0.00726 2.06843 R6 2.68224 -0.00427 0.00193 0.00000 0.00192 2.68415 R7 2.72618 0.07689 0.07786 0.00000 0.07799 2.80417 R8 3.26004 -0.08681 -0.04807 0.00000 -0.04807 3.21198 R9 2.71025 0.08091 0.04580 0.00000 0.04579 2.75604 R10 2.58908 -0.02483 -0.01231 0.00000 -0.01237 2.57671 R11 2.07554 -0.01338 -0.00710 0.00000 -0.00710 2.06844 R12 2.07774 -0.00357 -0.00174 0.00000 -0.00174 2.07600 R13 2.03856 0.05575 0.03311 0.00000 0.03311 2.07167 R14 2.68093 0.40237 0.17289 0.00000 0.17291 2.85384 R15 2.10650 0.14625 0.16899 0.00000 0.16899 2.27549 R16 2.02979 0.02815 0.01557 0.00000 0.01557 2.04536 R17 2.61415 0.07543 0.03964 0.00000 0.03956 2.65372 R18 2.02920 0.02758 0.01439 0.00000 0.01439 2.04359 R19 2.70595 0.12979 0.05935 0.00000 0.05918 2.76513 R20 3.25919 0.13311 0.20670 0.00000 0.20670 3.46589 A1 2.09979 -0.00712 -0.00235 0.00000 -0.00259 2.09720 A2 2.10712 0.00681 0.00285 0.00000 0.00296 2.11008 A3 2.07627 0.00028 -0.00050 0.00000 -0.00039 2.07588 A4 1.78033 0.00806 0.00346 0.00000 0.00359 1.78392 A5 2.10920 -0.00097 -0.00122 0.00000 -0.00104 2.10816 A6 1.97687 0.00230 0.00225 0.00000 0.00210 1.97897 A7 1.98415 0.01466 0.00824 0.00000 0.00805 1.99220 A8 2.13030 -0.02716 -0.00583 0.00000 -0.00576 2.12454 A9 2.08303 0.01994 0.00506 0.00000 0.00466 2.08769 A10 1.98152 0.00060 -0.00010 0.00000 0.00015 1.98166 A11 2.09086 0.05290 0.02575 0.00000 0.02517 2.11602 A12 2.12506 -0.04443 -0.01761 0.00000 -0.01746 2.10761 A13 1.78160 0.01590 0.00784 0.00000 0.00784 1.78944 A14 1.97631 -0.00111 0.00017 0.00000 0.00017 1.97648 A15 2.10909 -0.00176 -0.00202 0.00000 -0.00193 2.10716 A16 2.09952 -0.00665 -0.00202 0.00000 -0.00207 2.09746 A17 2.07666 0.00022 -0.00065 0.00000 -0.00063 2.07603 A18 2.10699 0.00641 0.00266 0.00000 0.00268 2.10967 A19 1.87900 0.00971 0.02051 0.00000 0.01988 1.89889 A20 2.08947 -0.03452 -0.02719 0.00000 -0.02770 2.06177 A21 1.86759 -0.01217 -0.00232 0.00000 -0.00083 1.86676 A22 1.87445 0.03308 0.01141 0.00000 0.01229 1.88674 A23 1.85855 -0.02078 -0.03404 0.00000 -0.03416 1.82439 A24 1.88294 0.02424 0.02838 0.00000 0.02807 1.91101 A25 1.88446 0.02496 0.03184 0.00000 0.03170 1.91615 A26 2.10866 0.01503 0.00936 0.00000 0.00765 2.11631 A27 1.85390 -0.02104 -0.02927 0.00000 -0.02883 1.82507 A28 1.86958 -0.00147 0.00209 0.00000 0.00124 1.87083 A29 1.87490 -0.00122 -0.00106 0.00000 -0.00075 1.87415 A30 1.86135 -0.01848 -0.01437 0.00000 -0.01377 1.84758 A31 2.10009 0.00835 -0.00141 0.00000 -0.00379 2.09630 A32 2.09320 -0.06490 -0.01369 0.00000 -0.01441 2.07879 A33 0.97932 0.35866 0.45094 0.00000 0.45470 1.43402 A34 1.80251 -0.16580 -0.17341 0.00000 -0.17749 1.62503 D1 0.92890 -0.01345 -0.00873 0.00000 -0.00860 0.92029 D2 3.13994 -0.00373 -0.00340 0.00000 -0.00323 3.13671 D3 -2.20967 -0.00409 -0.00289 0.00000 -0.00286 -2.21253 D4 0.00137 0.00563 0.00243 0.00000 0.00251 0.00388 D5 -1.18743 0.03014 0.01799 0.00000 0.01793 -1.16950 D6 1.95167 0.02158 0.01267 0.00000 0.01260 1.96426 D7 1.95119 0.02095 0.01225 0.00000 0.01231 1.96350 D8 -1.19290 0.01239 0.00693 0.00000 0.00698 -1.18592 D9 -0.85510 0.00465 0.00288 0.00000 0.00286 -0.85223 D10 2.72312 -0.01919 -0.01644 0.00000 -0.01564 2.70748 D11 3.13371 -0.00177 0.00032 0.00000 0.00004 3.13376 D12 0.42874 -0.02561 -0.01901 0.00000 -0.01846 0.41028 D13 0.86254 -0.00708 -0.00227 0.00000 -0.00239 0.86015 D14 -2.70439 0.00195 0.01128 0.00000 0.01182 -2.69257 D15 -2.70279 0.00324 0.01341 0.00000 0.01282 -2.68997 D16 0.01346 0.01227 0.02695 0.00000 0.02703 0.04049 D17 0.53314 0.00253 0.00090 0.00000 0.00130 0.53444 D18 2.67798 0.03072 0.01460 0.00000 0.01462 2.69260 D19 -1.45881 0.02776 0.03141 0.00000 0.03173 -1.42708 D20 -2.14808 -0.02045 -0.02003 0.00000 -0.01879 -2.16687 D21 -0.00323 0.00775 -0.00632 0.00000 -0.00548 -0.00871 D22 2.14316 0.00479 0.01048 0.00000 0.01163 2.15479 D23 -0.85402 0.01244 0.00684 0.00000 0.00691 -0.84710 D24 3.13434 0.00330 0.00335 0.00000 0.00325 3.13759 D25 2.72226 -0.02366 -0.01921 0.00000 -0.01884 2.70342 D26 0.42743 -0.03279 -0.02270 0.00000 -0.02250 0.40493 D27 -2.14827 -0.01744 -0.02023 0.00000 -0.02090 -2.16917 D28 0.00948 0.01558 0.01891 0.00000 0.01800 0.02748 D29 2.12824 -0.01743 -0.01992 0.00000 -0.02014 2.10810 D30 0.53223 0.00626 0.00019 0.00000 -0.00027 0.53196 D31 2.68998 0.03928 0.03934 0.00000 0.03863 2.72861 D32 -1.47444 0.00627 0.00050 0.00000 0.00049 -1.47396 D33 0.92897 -0.01392 -0.00820 0.00000 -0.00829 0.92068 D34 -2.21008 -0.00520 -0.00279 0.00000 -0.00285 -2.21293 D35 3.14032 -0.00232 -0.00233 0.00000 -0.00233 3.13799 D36 0.00127 0.00640 0.00308 0.00000 0.00312 0.00439 D37 -0.02923 -0.05261 -0.05875 0.00000 -0.05814 -0.08737 D38 1.47400 -0.00793 -0.00734 0.00000 -0.00458 1.46943 D39 2.11783 -0.03575 -0.04061 0.00000 -0.04099 2.07684 D40 -2.66212 0.00893 0.01080 0.00000 0.01257 -2.64955 D41 -2.16812 -0.03152 -0.06056 0.00000 -0.06058 -2.22871 D42 -0.66489 0.01316 -0.00916 0.00000 -0.00702 -0.67191 D43 -0.04247 -0.06361 -0.08504 0.00000 -0.08468 -0.12715 D44 2.12230 -0.01843 -0.03186 0.00000 -0.03227 2.09002 D45 -2.15762 -0.02935 -0.03897 0.00000 -0.03906 -2.19668 D46 0.05245 0.08032 0.10517 0.00000 0.10317 0.15562 D47 -0.96538 -0.25153 -0.32994 0.00000 -0.32340 -1.28878 Item Value Threshold Converged? Maximum Force 0.402375 0.000450 NO RMS Force 0.071768 0.000300 NO Maximum Displacement 1.088732 0.001800 NO RMS Displacement 0.157908 0.001200 NO Predicted change in Energy=-8.188506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985623 -0.325081 -0.073438 2 6 0 -1.808374 -0.419997 -0.753317 3 6 0 -0.895930 0.842201 -0.070562 4 6 0 -1.580990 2.084743 -0.004989 5 6 0 -3.136097 1.967717 0.670989 6 6 0 -3.676309 0.917163 -0.009997 7 1 0 0.932522 0.280454 -0.961302 8 1 0 -3.412858 -1.197794 0.439671 9 1 0 -1.266145 -1.369420 -0.804910 10 6 0 0.587835 0.822090 -0.072678 11 6 0 -0.854364 3.349185 0.010171 12 1 0 -3.657995 2.928459 0.722835 13 1 0 -4.642817 1.014973 -0.522979 14 1 0 -1.138352 3.924562 0.881834 15 8 0 0.547027 3.385264 -0.072426 16 16 0 1.317910 2.142847 -0.015637 17 8 0 1.037568 1.934115 1.784821 18 1 0 -1.215430 3.880864 -0.859550 19 1 0 0.931049 0.132952 0.853192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362777 0.000000 3 C 2.393610 1.700545 0.000000 4 C 2.790148 2.624008 1.420393 0.000000 5 C 2.415313 3.081019 2.614389 1.699705 0.000000 6 C 1.422759 2.414478 2.782049 2.398672 1.363538 7 H 4.062860 2.836617 2.110027 3.238477 4.697328 8 H 1.098835 2.145357 3.279763 3.785302 3.185996 9 H 2.140631 1.094568 2.359575 3.559528 4.100181 10 C 3.753080 2.783499 1.483904 2.510514 3.966506 11 C 4.248468 3.962295 2.508628 1.458434 2.747988 12 H 3.416380 4.100278 3.551190 2.357017 1.094573 13 H 2.178101 3.185320 3.778054 3.284433 2.145574 14 H 4.731217 4.690185 3.235239 2.089813 2.804404 15 O 5.123111 4.526757 2.923918 2.494866 4.015906 16 S 4.961291 4.109257 2.568227 2.899503 4.510023 17 O 4.974249 4.481448 2.893638 3.175368 4.319864 18 H 4.630500 4.342842 3.155639 2.022365 3.113140 19 H 4.050773 3.223518 2.166613 3.294891 4.465561 6 7 8 9 10 6 C 0.000000 7 H 4.748863 0.000000 8 H 2.178223 4.798986 0.000000 9 H 3.416027 2.753303 2.487331 0.000000 10 C 4.265665 1.096281 4.510874 2.962452 0.000000 11 C 3.725387 3.681553 5.235015 4.806158 2.910844 12 H 2.140721 5.560673 4.143216 5.150409 4.805903 13 H 1.098570 5.640572 2.708475 4.143276 5.253542 14 H 4.034976 4.578776 5.622048 5.557668 3.676431 15 O 4.892032 3.252468 6.078433 5.141122 2.563498 16 S 5.142428 2.123986 5.809248 4.431288 1.510187 17 O 5.145503 3.207308 5.605763 4.788229 2.211145 18 H 3.944767 4.193686 5.684139 5.250813 3.636899 19 H 4.752666 1.820480 4.561953 3.135935 1.204135 11 12 13 14 15 11 C 0.000000 12 H 2.923225 0.000000 13 H 4.481648 2.486635 0.000000 14 H 1.082360 2.714056 4.766601 0.000000 15 O 1.404286 4.303872 5.723264 2.010461 0.000000 16 S 2.484893 5.091380 6.087674 3.164362 1.463245 17 O 2.954862 4.915775 6.199802 3.084136 2.407453 18 H 1.081419 3.062211 4.480356 1.743637 1.992847 19 H 3.773929 5.375051 5.808597 4.319669 3.403200 16 17 18 19 16 S 0.000000 17 O 1.834069 0.000000 18 H 3.186017 3.982277 0.000000 19 H 2.223557 2.030632 4.646257 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 -2.843374 -0.834162 0.144887 2 6 0 -1.872784 -1.490793 -0.550781 3 6 0 -0.467415 -0.655104 -0.083433 4 6 0 -0.574656 0.758320 -0.174252 5 6 0 -1.975519 1.381392 0.559480 6 6 0 -2.956032 0.581096 0.052176 7 1 0 0.884768 -2.029013 -0.941448 8 1 0 -3.543966 -1.382187 0.790083 9 1 0 -1.773923 -2.578805 -0.483442 10 6 0 0.871443 -1.293364 -0.128752 11 6 0 0.604498 1.595821 -0.361915 12 1 0 -2.051260 2.471137 0.490148 13 1 0 -3.838445 1.013204 -0.439235 14 1 0 0.658628 2.334535 0.427309 15 8 0 1.884538 1.033221 -0.492300 16 16 0 2.080465 -0.401679 -0.283110 17 8 0 1.897919 -0.262700 1.536552 18 1 0 0.418379 2.124320 -1.286855 19 1 0 0.981755 -1.949734 0.874718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0992425 0.7663040 0.6459173 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 344.7863437203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998618 0.047055 -0.023383 0.000543 Ang= 6.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.291719061930 A.U. after 18 cycles NFock= 17 Conv=0.98D-08 -V/T= 1.0086 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 0.016280471 -0.030109165 -0.031288679 2 6 0.057277240 0.042560207 0.113123359 3 6 -0.082320938 0.014934840 -0.076039486 4 6 -0.022669528 -0.101201371 0.081986873 5 6 0.065411720 0.023729093 -0.116901728 6 6 -0.017867518 0.029928312 0.032229501 7 1 0.001018123 -0.025828441 -0.015385613 8 1 -0.010994850 -0.000988224 -0.014883043 9 1 -0.001976741 0.011729641 -0.014133942 10 6 -0.089338856 -0.189206325 -0.052521948 11 6 -0.046863336 0.026575745 0.008838350 12 1 0.009356126 -0.007207740 0.015778948 13 1 -0.006436534 -0.008949963 0.015724792 14 1 0.000770235 0.011952401 0.018062247 15 8 -0.043930759 0.084630803 -0.033188502 16 16 0.142871349 0.063881226 0.183665892 17 8 0.041884460 0.028553732 -0.088633527 18 1 -0.001462802 0.016765929 -0.017881908 19 1 -0.011007864 0.008249298 -0.008551585 ------------------------------------------------------------------- Cartesian Forces: Max 0.189206325 RMS 0.059693242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209502464 RMS 0.032788038 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01229 0.01738 0.01875 0.02044 0.02114 Eigenvalues --- 0.02268 0.02374 0.03009 0.03835 0.03862 Eigenvalues --- 0.04866 0.05329 0.06396 0.08073 0.08346 Eigenvalues --- 0.09326 0.09882 0.10097 0.12198 0.12839 Eigenvalues --- 0.13169 0.13485 0.15998 0.15999 0.16358 Eigenvalues --- 0.16362 0.16987 0.17157 0.22325 0.22939 Eigenvalues --- 0.23220 0.24337 0.30280 0.33644 0.33659 Eigenvalues --- 0.33683 0.33687 0.36646 0.37205 0.37230 Eigenvalues --- 0.37230 0.38131 0.40385 0.41495 0.42624 Eigenvalues --- 0.48213 0.48716 0.49070 0.78607 0.94254 Eigenvalues --- 1.18242 RFO step: Lambda=-1.79243149D-01 EMin= 1.22943890D-02 Quartic linear search produced a step of 0.34836. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.09091138 RMS(Int)= 0.00955690 Iteration 2 RMS(Cart)= 0.01389742 RMS(Int)= 0.00181508 Iteration 3 RMS(Cart)= 0.00004342 RMS(Int)= 0.00181483 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00181483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57528 -0.01535 -0.00440 -0.01852 -0.02333 2.55194 R2 2.68862 0.01657 0.00297 0.03338 0.03685 2.72547 R3 2.07650 -0.00189 -0.00051 -0.00327 -0.00378 2.07272 R4 3.21356 -0.08244 -0.01634 -0.23878 -0.25488 2.95869 R5 2.06843 -0.01049 -0.00253 -0.01917 -0.02170 2.04674 R6 2.68415 -0.02906 0.00067 -0.07798 -0.07823 2.60592 R7 2.80417 0.00870 0.02717 -0.00205 0.02479 2.82896 R8 3.21198 -0.08143 -0.01674 -0.23490 -0.25131 2.96067 R9 2.75604 0.04091 0.01595 0.04257 0.05826 2.81430 R10 2.57671 -0.01617 -0.00431 -0.02088 -0.02551 2.55120 R11 2.06844 -0.01004 -0.00247 -0.01822 -0.02069 2.04775 R12 2.07600 -0.00248 -0.00061 -0.00433 -0.00494 2.07106 R13 2.07167 0.02555 0.01153 0.03586 0.04739 2.11906 R14 2.85384 0.20950 0.06023 0.13020 0.19053 3.04437 R15 2.27549 -0.01443 0.05887 -0.06630 -0.00743 2.26806 R16 2.04536 0.02070 0.00542 0.03525 0.04068 2.08604 R17 2.65372 0.03380 0.01378 0.03904 0.05298 2.70670 R18 2.04359 0.02311 0.00501 0.04065 0.04566 2.08925 R19 2.76513 0.11321 0.02062 0.09758 0.11894 2.88408 R20 3.46589 -0.09666 0.07200 -0.22119 -0.14919 3.31670 A1 2.09720 -0.01104 -0.00090 -0.02579 -0.02854 2.06866 A2 2.11008 0.00891 0.00103 0.02293 0.02466 2.13474 A3 2.07588 0.00206 -0.00014 0.00264 0.00319 2.07906 A4 1.78392 0.01100 0.00125 0.05221 0.05292 1.83684 A5 2.10816 0.00197 -0.00036 0.02714 0.02623 2.13439 A6 1.97897 0.00060 0.00073 0.00341 0.00162 1.98059 A7 1.99220 0.01481 0.00280 0.04587 0.04841 2.04061 A8 2.12454 -0.03281 -0.00201 -0.06498 -0.06793 2.05661 A9 2.08769 0.02234 0.00162 0.03627 0.03766 2.12535 A10 1.98166 0.00859 0.00005 0.04012 0.04011 2.02177 A11 2.11602 0.03460 0.00877 0.04120 0.04950 2.16552 A12 2.10761 -0.03731 -0.00608 -0.06069 -0.06801 2.03959 A13 1.78944 0.01465 0.00273 0.05722 0.05922 1.84865 A14 1.97648 -0.00057 0.00006 0.00374 0.00066 1.97714 A15 2.10716 0.00201 -0.00067 0.03030 0.02869 2.13585 A16 2.09746 -0.01102 -0.00072 -0.02694 -0.02949 2.06796 A17 2.07603 0.00218 -0.00022 0.00353 0.00399 2.08003 A18 2.10967 0.00879 0.00093 0.02322 0.02485 2.13453 A19 1.89889 -0.00355 0.00693 -0.01193 -0.00482 1.89406 A20 2.06177 -0.01135 -0.00965 -0.00912 -0.02057 2.04119 A21 1.86676 -0.00343 -0.00029 -0.01624 -0.01687 1.84989 A22 1.88674 0.02570 0.00428 0.06745 0.07144 1.95818 A23 1.82439 -0.00303 -0.01190 -0.00121 -0.01314 1.81125 A24 1.91101 -0.00397 0.00978 -0.02927 -0.01889 1.89212 A25 1.91615 0.00950 0.01104 0.02993 0.04195 1.95811 A26 2.11631 -0.00330 0.00267 -0.04847 -0.04730 2.06901 A27 1.82507 0.00392 -0.01004 0.03278 0.02144 1.84651 A28 1.87083 -0.00014 0.00043 0.00366 0.00334 1.87417 A29 1.87415 -0.00085 -0.00026 0.00033 -0.00061 1.87354 A30 1.84758 -0.00979 -0.00480 -0.01530 -0.01822 1.82935 A31 2.09630 0.00784 -0.00132 0.03878 0.03625 2.13255 A32 2.07879 -0.05229 -0.00502 -0.06322 -0.06763 2.01116 A33 1.43402 0.05766 0.15840 0.04787 0.20972 1.64374 A34 1.62503 -0.01239 -0.06183 0.04509 -0.00710 1.61793 D1 0.92029 -0.01390 -0.00300 -0.06562 -0.06996 0.85033 D2 3.13671 -0.00166 -0.00113 0.00605 0.00618 -3.14029 D3 -2.21253 -0.00514 -0.00100 -0.03502 -0.03754 -2.25007 D4 0.00388 0.00710 0.00087 0.03665 0.03860 0.04249 D5 -1.16950 0.03015 0.00625 0.12798 0.13304 -1.03645 D6 1.96426 0.02184 0.00439 0.09860 0.10247 2.06673 D7 1.96350 0.02160 0.00429 0.09808 0.10179 2.06530 D8 -1.18592 0.01329 0.00243 0.06869 0.07122 -1.11471 D9 -0.85223 0.00806 0.00100 0.05987 0.06239 -0.78984 D10 2.70748 -0.00918 -0.00545 0.00586 0.00423 2.71171 D11 3.13376 -0.00334 0.00002 -0.01744 -0.01799 3.11577 D12 0.41028 -0.02058 -0.00643 -0.07145 -0.07614 0.33414 D13 0.86015 -0.01020 -0.00083 -0.06733 -0.07098 0.78917 D14 -2.69257 -0.00507 0.00412 -0.03058 -0.02625 -2.71883 D15 -2.68997 -0.00767 0.00447 -0.04102 -0.03758 -2.72755 D16 0.04049 -0.00255 0.00942 -0.00428 0.00715 0.04764 D17 0.53444 0.00599 0.00045 0.02391 0.02293 0.55737 D18 2.69260 0.02937 0.00509 0.09882 0.10086 2.79346 D19 -1.42708 0.01285 0.01105 0.03894 0.04832 -1.37877 D20 -2.16687 -0.00944 -0.00655 -0.03334 -0.03895 -2.20582 D21 -0.00871 0.01394 -0.00191 0.04158 0.03898 0.03027 D22 2.15479 -0.00258 0.00405 -0.01831 -0.01356 2.14123 D23 -0.84710 0.01213 0.00241 0.06666 0.07072 -0.77639 D24 3.13759 -0.00139 0.00113 -0.01900 -0.01832 3.11927 D25 2.70342 -0.01168 -0.00656 0.00366 0.00088 2.70430 D26 0.40493 -0.02521 -0.00784 -0.08200 -0.08816 0.31677 D27 -2.16917 -0.00449 -0.00728 -0.00487 -0.01211 -2.18128 D28 0.02748 0.00199 0.00627 -0.01209 -0.00791 0.01957 D29 2.10810 -0.00985 -0.00702 -0.03580 -0.04379 2.06431 D30 0.53196 0.01329 -0.00009 0.06011 0.05854 0.59050 D31 2.72861 0.01976 0.01346 0.05289 0.06274 2.79135 D32 -1.47396 0.00792 0.00017 0.02919 0.02686 -1.44710 D33 0.92068 -0.01500 -0.00289 -0.07135 -0.07562 0.84506 D34 -2.21293 -0.00650 -0.00099 -0.04129 -0.04393 -2.25686 D35 3.13799 -0.00094 -0.00081 0.00801 0.00872 -3.13647 D36 0.00439 0.00756 0.00109 0.03807 0.04041 0.04480 D37 -0.08737 -0.01934 -0.02025 -0.05848 -0.07538 -0.16275 D38 1.46943 0.00618 -0.00160 0.02949 0.02538 1.49481 D39 2.07684 -0.01051 -0.01428 -0.02325 -0.03483 2.04201 D40 -2.64955 0.01502 0.00438 0.06472 0.06593 -2.58361 D41 -2.22871 -0.00257 -0.02110 -0.00406 -0.02264 -2.25134 D42 -0.67191 0.02296 -0.00245 0.08390 0.07812 -0.59379 D43 -0.12715 -0.01262 -0.02950 -0.01300 -0.04409 -0.17125 D44 2.09002 -0.00183 -0.01124 -0.00715 -0.02068 2.06935 D45 -2.19668 -0.00744 -0.01361 -0.01229 -0.02836 -2.22504 D46 0.15562 0.01805 0.03594 0.04682 0.08203 0.23765 D47 -1.28878 -0.04192 -0.11266 -0.03399 -0.14743 -1.43621 Item Value Threshold Converged? Maximum Force 0.209502 0.000450 NO RMS Force 0.032788 0.000300 NO Maximum Displacement 0.500021 0.001800 NO RMS Displacement 0.094679 0.001200 NO Predicted change in Energy=-1.268147D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.970690 -0.330504 -0.084150 2 6 0 -1.763712 -0.374264 -0.688259 3 6 0 -0.958289 0.825774 -0.086161 4 6 0 -1.616704 2.033548 0.010799 5 6 0 -3.074176 1.972769 0.582360 6 6 0 -3.670267 0.929709 -0.033519 7 1 0 0.851894 0.159973 -1.005404 8 1 0 -3.416376 -1.208250 0.399562 9 1 0 -1.186405 -1.287685 -0.762100 10 6 0 0.536302 0.741643 -0.100135 11 6 0 -0.932768 3.355861 0.051032 12 1 0 -3.544280 2.945928 0.661123 13 1 0 -4.645918 1.019295 -0.524638 14 1 0 -1.221865 3.948022 0.936657 15 8 0 0.496319 3.390296 -0.038832 16 16 0 1.346968 2.126052 0.046794 17 8 0 1.302168 2.114921 1.801310 18 1 0 -1.285445 3.904415 -0.841726 19 1 0 0.835870 0.027795 0.817017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350429 0.000000 3 C 2.320936 1.565669 0.000000 4 C 2.725993 2.511543 1.378995 0.000000 5 C 2.400002 2.973272 2.497898 1.566717 0.000000 6 C 1.442258 2.400828 2.714479 2.331854 1.350039 7 H 3.962503 2.688380 2.136600 3.261430 4.606652 8 H 1.096837 2.147134 3.227286 3.728165 3.204590 9 H 2.135295 1.083086 2.230615 3.437022 4.000226 10 C 3.667253 2.623205 1.497022 2.513316 3.875180 11 C 4.214343 3.892409 2.533932 1.489261 2.604013 12 H 3.408731 4.001865 3.426490 2.229554 1.083624 13 H 2.195990 3.205602 3.718645 3.239065 2.145910 14 H 4.733521 4.649312 3.296068 2.162943 2.730972 15 O 5.085918 4.438627 2.948710 2.511592 3.891490 16 S 4.969304 4.058105 2.650020 2.965333 4.456101 17 O 5.271848 4.668363 3.214671 3.425254 4.545155 18 H 4.620446 4.308061 3.186838 2.082469 2.993132 19 H 3.928153 3.030732 2.161368 3.269274 4.373379 6 7 8 9 10 6 C 0.000000 7 H 4.689029 0.000000 8 H 2.196108 4.697243 0.000000 9 H 3.408406 2.511887 2.515658 0.000000 10 C 4.211297 1.121361 4.435700 2.743007 0.000000 11 C 3.658861 3.809826 5.207772 4.721021 3.002525 12 H 2.136245 5.464906 4.164369 5.050606 4.699950 13 H 1.095955 5.585294 2.707005 4.164946 5.206985 14 H 4.005762 4.735124 5.629520 5.504513 3.800916 15 O 4.838900 3.390527 6.053759 5.023762 2.649664 16 S 5.158520 2.284225 5.825072 4.327342 1.611011 17 O 5.431062 3.449958 5.939109 4.933741 2.467375 18 H 3.897365 4.314609 5.676356 5.193656 3.724493 19 H 4.673557 1.827278 4.447884 2.883348 1.200203 11 12 13 14 15 11 C 0.000000 12 H 2.712978 0.000000 13 H 4.424751 2.516258 0.000000 14 H 1.103886 2.544350 4.736767 0.000000 15 O 1.432324 4.124784 5.683331 2.052997 0.000000 16 S 2.590298 4.997389 6.120958 3.272665 1.526187 17 O 3.098120 5.047638 6.479981 3.237071 2.379516 18 H 1.105581 2.877427 4.440410 1.780054 2.020802 19 H 3.845886 5.265503 5.730019 4.429082 3.486285 16 17 18 19 16 S 0.000000 17 O 1.755123 0.000000 18 H 3.298733 4.108974 0.000000 19 H 2.292847 2.354222 4.720126 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 -2.846394 -0.851894 0.196460 2 6 0 -1.837466 -1.462350 -0.461615 3 6 0 -0.552678 -0.647110 -0.092801 4 6 0 -0.650375 0.727580 -0.140879 5 6 0 -1.932598 1.344368 0.514923 6 6 0 -2.965479 0.582002 0.097121 7 1 0 0.716111 -2.105559 -1.002836 8 1 0 -3.551094 -1.403381 0.830741 9 1 0 -1.691628 -2.535114 -0.430253 10 6 0 0.767875 -1.347005 -0.178599 11 6 0 0.509882 1.640158 -0.338120 12 1 0 -1.956427 2.426934 0.473395 13 1 0 -3.870272 1.013570 -0.345844 14 1 0 0.587704 2.394920 0.463655 15 8 0 1.810363 1.065915 -0.512894 16 16 0 2.080364 -0.419117 -0.287007 17 8 0 2.234354 -0.212030 1.449040 18 1 0 0.310512 2.180889 -1.281609 19 1 0 0.854936 -2.011969 0.816756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1213594 0.7575633 0.6332144 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 343.9166981438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.001649 -0.014013 -0.002661 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141146278916 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 1.0041 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 -0.014931920 -0.017990355 -0.021148933 2 6 0.052630324 0.026822226 0.093823863 3 6 -0.022383480 -0.001165642 -0.074353468 4 6 -0.012124085 -0.029412845 0.078175317 5 6 0.052002960 0.031055610 -0.094667154 6 6 -0.023750191 -0.003055464 0.021240511 7 1 0.000332145 -0.003849077 0.000496171 8 1 -0.010247336 -0.000909944 -0.016380217 9 1 -0.001736475 0.000693482 -0.014452581 10 6 -0.051785442 -0.105609084 -0.014880939 11 6 -0.020104972 0.009574367 0.000990523 12 1 -0.000449893 -0.001777789 0.015467248 13 1 -0.006354349 -0.008403878 0.016696820 14 1 0.004971282 0.001032935 0.006050481 15 8 -0.048369663 0.050742474 -0.028931736 16 16 0.090280055 0.035084033 0.165586348 17 8 0.018214510 -0.003391562 -0.110779855 18 1 0.002431437 0.006753369 -0.005232875 19 1 -0.008624909 0.013807145 -0.017699525 ------------------------------------------------------------------- Cartesian Forces: Max 0.165586348 RMS 0.044281755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111184952 RMS 0.020396841 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.51D-01 DEPred=-1.27D-01 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 8.4853D-01 2.0784D+00 Trust test= 1.19D+00 RLast= 6.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01171 0.01623 0.01793 0.01962 0.02076 Eigenvalues --- 0.02267 0.02328 0.02661 0.03320 0.03431 Eigenvalues --- 0.04829 0.05436 0.06595 0.08019 0.08438 Eigenvalues --- 0.09681 0.10379 0.10830 0.11997 0.12621 Eigenvalues --- 0.13138 0.13309 0.15791 0.15990 0.16261 Eigenvalues --- 0.16718 0.17538 0.18136 0.22845 0.22993 Eigenvalues --- 0.23326 0.23756 0.25320 0.33652 0.33674 Eigenvalues --- 0.33685 0.33755 0.36184 0.37165 0.37229 Eigenvalues --- 0.37237 0.38647 0.40532 0.41423 0.43077 Eigenvalues --- 0.48427 0.48901 0.51362 0.72945 0.83212 Eigenvalues --- 1.17400 RFO step: Lambda=-8.79024354D-02 EMin= 1.17127917D-02 Quartic linear search produced a step of 1.22180. Iteration 1 RMS(Cart)= 0.11371742 RMS(Int)= 0.03841810 Iteration 2 RMS(Cart)= 0.03716801 RMS(Int)= 0.01033517 Iteration 3 RMS(Cart)= 0.00594568 RMS(Int)= 0.00816582 Iteration 4 RMS(Cart)= 0.00002094 RMS(Int)= 0.00816582 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00816582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55194 0.01280 -0.02851 0.07252 0.04475 2.59669 R2 2.72547 0.00789 0.04502 -0.00195 0.04457 2.77004 R3 2.07272 -0.00233 -0.00461 -0.00666 -0.01127 2.06145 R4 2.95869 -0.04236 -0.31141 -0.00086 -0.31346 2.64522 R5 2.04674 -0.00053 -0.02651 0.02222 -0.00429 2.04244 R6 2.60592 -0.00079 -0.09558 0.05989 -0.03805 2.56787 R7 2.82896 -0.00159 0.03029 -0.00946 0.01946 2.84842 R8 2.96067 -0.04233 -0.30705 -0.00675 -0.31454 2.64613 R9 2.81430 0.01018 0.07118 -0.03645 0.03455 2.84884 R10 2.55120 0.01224 -0.03117 0.07255 0.04257 2.59377 R11 2.04775 -0.00028 -0.02528 0.02222 -0.00305 2.04470 R12 2.07106 -0.00251 -0.00604 -0.00612 -0.01216 2.05889 R13 2.11906 0.00169 0.05791 -0.04183 0.01607 2.13514 R14 3.04437 0.10330 0.23279 -0.00208 0.22972 3.27409 R15 2.26806 -0.02389 -0.00908 -0.03547 -0.04455 2.22350 R16 2.08604 0.00411 0.04970 -0.02689 0.02282 2.10886 R17 2.70670 0.00282 0.06474 -0.04269 0.02288 2.72958 R18 2.08925 0.00680 0.05579 -0.02144 0.03434 2.12359 R19 2.88408 0.07178 0.14532 0.02042 0.16817 3.05225 R20 3.31670 -0.11118 -0.18228 -0.20478 -0.38706 2.92965 A1 2.06866 -0.00855 -0.03487 0.00768 -0.03764 2.03102 A2 2.13474 0.00694 0.03013 0.00426 0.03942 2.17416 A3 2.07906 0.00135 0.00389 -0.01309 -0.00631 2.07275 A4 1.83684 0.01562 0.06465 0.10482 0.15820 1.99504 A5 2.13439 0.00002 0.03205 0.00044 0.01476 2.14915 A6 1.98059 -0.00007 0.00198 0.03395 0.01872 1.99931 A7 2.04061 0.00664 0.05915 0.00304 0.05031 2.09092 A8 2.05661 -0.01348 -0.08300 0.03402 -0.04943 2.00718 A9 2.12535 0.01028 0.04601 -0.00815 0.03740 2.16275 A10 2.02177 0.00618 0.04900 0.01941 0.05597 2.07774 A11 2.16552 0.01389 0.06048 -0.02156 0.03696 2.20249 A12 2.03959 -0.01570 -0.08310 0.03273 -0.05207 1.98752 A13 1.84865 0.01641 0.07235 0.09970 0.15960 2.00825 A14 1.97714 0.00008 0.00081 0.03770 0.01916 1.99630 A15 2.13585 -0.00028 0.03506 -0.00186 0.01392 2.14977 A16 2.06796 -0.00824 -0.03603 0.00772 -0.03890 2.02906 A17 2.08003 0.00119 0.00488 -0.01362 -0.00579 2.07424 A18 2.13453 0.00680 0.03037 0.00467 0.04005 2.17458 A19 1.89406 -0.00153 -0.00589 0.00924 0.00370 1.89776 A20 2.04119 -0.00271 -0.02514 0.02051 -0.01050 2.03070 A21 1.84989 0.00013 -0.02061 0.01507 -0.00479 1.84510 A22 1.95818 0.00935 0.08728 -0.03758 0.04814 2.00631 A23 1.81125 -0.00095 -0.01606 -0.00775 -0.02393 1.78731 A24 1.89212 -0.00471 -0.02308 0.00011 -0.01913 1.87299 A25 1.95811 0.00380 0.05126 -0.00128 0.05222 2.01033 A26 2.06901 0.00114 -0.05779 0.01690 -0.04410 2.02491 A27 1.84651 0.00332 0.02619 0.00790 0.03000 1.87651 A28 1.87417 -0.00301 0.00408 -0.01350 -0.01291 1.86125 A29 1.87354 0.00083 -0.00075 0.01357 0.01012 1.88366 A30 1.82935 -0.00662 -0.02226 -0.02396 -0.03895 1.79040 A31 2.13255 0.00837 0.04429 0.02276 0.06102 2.19358 A32 2.01116 -0.03275 -0.08263 -0.03600 -0.11241 1.89875 A33 1.64374 0.01190 0.25623 0.00738 0.27338 1.91712 A34 1.61793 0.01310 -0.00868 0.06199 0.07650 1.69443 D1 0.85033 -0.01313 -0.08548 -0.11521 -0.21442 0.63592 D2 -3.14029 0.00368 0.00755 0.04944 0.05990 -3.08039 D3 -2.25007 -0.00577 -0.04587 -0.08219 -0.14398 -2.39406 D4 0.04249 0.01104 0.04717 0.08246 0.13033 0.17282 D5 -1.03645 0.03038 0.16255 0.19832 0.34513 -0.69133 D6 2.06673 0.02315 0.12519 0.16331 0.27814 2.34487 D7 2.06530 0.02341 0.12437 0.16678 0.28015 2.34545 D8 -1.11471 0.01618 0.08701 0.13176 0.21317 -0.90154 D9 -0.78984 0.01298 0.07623 0.12808 0.21412 -0.57572 D10 2.71171 0.00097 0.00517 0.04758 0.07087 2.78257 D11 3.11577 -0.00123 -0.02198 0.00308 -0.02580 3.08997 D12 0.33414 -0.01324 -0.09303 -0.07742 -0.16905 0.16509 D13 0.78917 -0.01619 -0.08672 -0.15896 -0.25158 0.53759 D14 -2.71883 -0.00588 -0.03208 -0.05566 -0.08524 -2.80407 D15 -2.72755 -0.00893 -0.04591 -0.06568 -0.11349 -2.84103 D16 0.04764 0.00138 0.00873 0.03762 0.05285 0.10050 D17 0.55737 0.00898 0.02801 0.10008 0.12115 0.67852 D18 2.79346 0.01838 0.12322 0.07308 0.18351 2.97697 D19 -1.37877 0.01066 0.05903 0.09785 0.14903 -1.22973 D20 -2.20582 -0.00252 -0.04759 0.01243 -0.03047 -2.23630 D21 0.03027 0.00688 0.04762 -0.01458 0.03188 0.06215 D22 2.14123 -0.00084 -0.01657 0.01020 -0.00259 2.13863 D23 -0.77639 0.01455 0.08640 0.12402 0.22162 -0.55477 D24 3.11927 -0.00044 -0.02239 0.00070 -0.02737 3.09190 D25 2.70430 -0.00105 0.00108 0.04006 0.05883 2.76313 D26 0.31677 -0.01604 -0.10771 -0.08326 -0.19016 0.12661 D27 -2.18128 -0.00304 -0.01479 -0.01865 -0.03122 -2.21249 D28 0.01957 -0.00269 -0.00966 -0.02426 -0.04046 -0.02089 D29 2.06431 -0.00801 -0.05350 -0.03900 -0.09385 1.97046 D30 0.59050 0.01162 0.07153 0.08292 0.14744 0.73794 D31 2.79135 0.01197 0.07665 0.07731 0.13819 2.92954 D32 -1.44710 0.00665 0.03282 0.06257 0.08480 -1.36230 D33 0.84506 -0.01444 -0.09239 -0.12104 -0.22618 0.61888 D34 -2.25686 -0.00683 -0.05367 -0.08445 -0.15368 -2.41054 D35 -3.13647 0.00359 0.01065 0.04484 0.05923 -3.07724 D36 0.04480 0.01121 0.04937 0.08143 0.13173 0.17653 D37 -0.16275 -0.00795 -0.09210 -0.01281 -0.09527 -0.25802 D38 1.49481 0.00858 0.03101 0.05551 0.08230 1.57711 D39 2.04201 -0.00380 -0.04255 -0.01657 -0.05308 1.98893 D40 -2.58361 0.01272 0.08056 0.05175 0.12448 -2.45913 D41 -2.25134 -0.00264 -0.02766 -0.04641 -0.06795 -2.31929 D42 -0.59379 0.01388 0.09545 0.02191 0.10962 -0.48417 D43 -0.17125 -0.00523 -0.05387 -0.01389 -0.07186 -0.24311 D44 2.06935 -0.00176 -0.02526 -0.01438 -0.04700 2.02234 D45 -2.22504 -0.00516 -0.03465 -0.01582 -0.05800 -2.28304 D46 0.23765 0.00760 0.10022 0.02794 0.12657 0.36422 D47 -1.43621 -0.00873 -0.18013 -0.00646 -0.18581 -1.62202 Item Value Threshold Converged? Maximum Force 0.111185 0.000450 NO RMS Force 0.020397 0.000300 NO Maximum Displacement 0.712134 0.001800 NO RMS Displacement 0.124073 0.001200 NO Predicted change in Energy=-1.395251D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012219 -0.362237 -0.116553 2 6 0 -1.703677 -0.314677 -0.533241 3 6 0 -1.000740 0.814480 -0.097006 4 6 0 -1.650684 1.998371 0.052904 5 6 0 -3.004240 1.990189 0.411478 6 6 0 -3.723053 0.918273 -0.055676 7 1 0 0.803386 0.096081 -1.030597 8 1 0 -3.510176 -1.257334 0.258736 9 1 0 -1.095018 -1.197140 -0.670911 10 6 0 0.500020 0.674492 -0.108638 11 6 0 -1.012917 3.363230 0.108594 12 1 0 -3.433572 2.972596 0.557396 13 1 0 -4.729517 0.980887 -0.468186 14 1 0 -1.289532 3.980780 0.995996 15 8 0 0.428266 3.393417 0.016606 16 16 0 1.409540 2.120810 0.179023 17 8 0 1.679013 2.279742 1.697430 18 1 0 -1.328849 3.922072 -0.813743 19 1 0 0.756595 -0.078736 0.758119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374108 0.000000 3 C 2.330470 1.399791 0.000000 4 C 2.730378 2.386748 1.358859 0.000000 5 C 2.410973 2.810047 2.377994 1.400270 0.000000 6 C 1.465844 2.413734 2.724604 2.339469 1.372563 7 H 3.950237 2.588716 2.154661 3.288639 4.490573 8 H 1.090872 2.186154 3.273566 3.754956 3.290244 9 H 2.163339 1.080815 2.094008 3.323246 3.869853 10 C 3.662061 2.452554 1.507320 2.530668 3.779076 11 C 4.234029 3.796854 2.557058 1.507543 2.437693 12 H 3.428244 3.871458 3.317284 2.093398 1.082008 13 H 2.208334 3.292176 3.750899 3.284208 2.183823 14 H 4.802834 4.578322 3.362069 2.224814 2.691530 15 O 5.095057 4.312479 2.950573 2.503897 3.729218 16 S 5.079846 4.016346 2.755384 3.065267 4.421826 17 O 5.681394 4.811392 3.542326 3.724314 4.865220 18 H 4.655654 4.262536 3.206009 2.134310 2.835538 19 H 3.879353 2.788587 2.148791 3.256792 4.306331 6 7 8 9 10 6 C 0.000000 7 H 4.702672 0.000000 8 H 2.208492 4.701163 0.000000 9 H 3.429294 2.325023 2.588601 0.000000 10 C 4.230435 1.129867 4.466383 2.522558 0.000000 11 C 3.653716 3.907810 5.254375 4.627239 3.092811 12 H 2.163307 5.361705 4.241152 4.936017 4.604131 13 H 1.089520 5.631359 2.650442 4.241991 5.250829 14 H 4.050554 4.855747 5.736955 5.443094 3.918451 15 O 4.833737 3.479911 6.099134 4.885313 2.722754 16 S 5.276806 2.435186 5.968401 4.243110 1.732574 17 O 5.840316 3.602392 6.442704 5.039146 2.688631 18 H 3.915315 4.385392 5.721420 5.126540 3.793245 19 H 4.660852 1.797847 4.454640 2.592571 1.176627 11 12 13 14 15 11 C 0.000000 12 H 2.492707 0.000000 13 H 4.452117 2.588087 0.000000 14 H 1.115960 2.409504 4.793400 0.000000 15 O 1.444430 3.922159 5.714722 2.062772 0.000000 16 S 2.723391 4.931981 6.277445 3.378154 1.615180 17 O 3.308297 5.283772 6.888118 3.492535 2.372722 18 H 1.123754 2.685403 4.509381 1.811118 2.014052 19 H 3.924307 5.187332 5.720494 4.552241 3.565598 16 17 18 19 16 S 0.000000 17 O 1.550302 0.000000 18 H 3.424748 4.248584 0.000000 19 H 2.366367 2.701033 4.777687 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 -2.916109 -0.901422 0.205549 2 6 0 -1.763902 -1.425076 -0.329595 3 6 0 -0.622490 -0.643272 -0.116575 4 6 0 -0.729936 0.710597 -0.071953 5 6 0 -1.915653 1.283134 0.404525 6 6 0 -3.053343 0.557094 0.154612 7 1 0 0.610003 -2.110669 -1.101599 8 1 0 -3.668162 -1.480924 0.742759 9 1 0 -1.574354 -2.486836 -0.399593 10 6 0 0.686723 -1.379340 -0.243769 11 6 0 0.392284 1.699377 -0.260691 12 1 0 -1.901771 2.363971 0.452901 13 1 0 -4.001191 0.984828 -0.170475 14 1 0 0.503931 2.452414 0.555298 15 8 0 1.702886 1.135136 -0.485046 16 16 0 2.119900 -0.405793 -0.239195 17 8 0 2.635415 -0.234996 1.212875 18 1 0 0.197151 2.253680 -1.218551 19 1 0 0.744139 -2.091455 0.691135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2224922 0.7313861 0.6019287 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 343.0058045208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.008801 -0.013117 -0.006935 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.894095876157E-02 A.U. after 19 cycles NFock= 18 Conv=0.47D-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 -0.026796981 0.020216756 -0.014225625 2 6 -0.004316244 -0.033543369 0.052508875 3 6 0.050767704 0.010790784 -0.042053809 4 6 0.026787952 0.032191820 0.046538020 5 6 -0.026656087 0.016619302 -0.052546048 6 6 0.002203643 -0.033987604 0.013193753 7 1 0.002608294 0.011165743 0.006929648 8 1 -0.003729692 -0.000606795 -0.018194189 9 1 -0.004700460 -0.010134172 -0.010457607 10 6 -0.019714129 -0.042684690 0.013874034 11 6 0.011340377 0.002546220 -0.007089599 12 1 -0.011721717 0.001243879 0.010231638 13 1 -0.003442601 -0.003318560 0.017918222 14 1 0.004450188 -0.006373477 -0.001142607 15 8 -0.035509384 0.019290693 -0.017540388 16 16 0.046337048 0.024021034 0.066910674 17 8 -0.005348636 -0.021203784 -0.051618995 18 1 0.002162140 -0.000231396 0.003652482 19 1 -0.004721415 0.013997614 -0.016888480 ------------------------------------------------------------------- Cartesian Forces: Max 0.066910674 RMS 0.024955020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053660476 RMS 0.012638052 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.32D-01 DEPred=-1.40D-01 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.27D+00 DXNew= 1.4270D+00 3.8230D+00 Trust test= 9.48D-01 RLast= 1.27D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01033 0.01329 0.01670 0.01773 0.02002 Eigenvalues --- 0.02127 0.02166 0.02289 0.02340 0.02889 Eigenvalues --- 0.04733 0.05523 0.06619 0.07831 0.08478 Eigenvalues --- 0.09051 0.11903 0.12429 0.12875 0.13091 Eigenvalues --- 0.13378 0.13578 0.15873 0.15928 0.16848 Eigenvalues --- 0.17645 0.19752 0.20867 0.21878 0.23341 Eigenvalues --- 0.24109 0.24924 0.26069 0.33651 0.33663 Eigenvalues --- 0.33685 0.33828 0.36029 0.37227 0.37234 Eigenvalues --- 0.37570 0.40423 0.40526 0.42295 0.43455 Eigenvalues --- 0.47919 0.48872 0.52886 0.71673 0.76797 Eigenvalues --- 1.17004 RFO step: Lambda=-6.01616721D-02 EMin= 1.03282196D-02 Quartic linear search produced a step of 0.22480. Iteration 1 RMS(Cart)= 0.08269444 RMS(Int)= 0.00540515 Iteration 2 RMS(Cart)= 0.00410832 RMS(Int)= 0.00438077 Iteration 3 RMS(Cart)= 0.00001369 RMS(Int)= 0.00438075 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00438075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59669 0.01253 0.01006 0.01096 0.02098 2.61767 R2 2.77004 -0.01940 0.01002 -0.03917 -0.03128 2.73877 R3 2.06145 -0.00406 -0.00253 -0.01021 -0.01274 2.04870 R4 2.64522 0.04329 -0.07047 0.18498 0.11460 2.75982 R5 2.04244 0.00696 -0.00096 0.01292 0.01196 2.05440 R6 2.56787 0.03298 -0.00855 0.05829 0.05161 2.61948 R7 2.84842 -0.00456 0.00437 0.00065 0.00491 2.85333 R8 2.64613 0.04256 -0.07071 0.18187 0.11140 2.75753 R9 2.84884 -0.00130 0.00777 0.00837 0.01619 2.86503 R10 2.59377 0.01303 0.00957 0.01195 0.02154 2.61531 R11 2.04470 0.00716 -0.00069 0.01350 0.01281 2.05751 R12 2.05889 -0.00379 -0.00273 -0.00970 -0.01243 2.04646 R13 2.13514 -0.01067 0.00361 -0.01180 -0.00819 2.12695 R14 3.27409 0.02773 0.05164 0.03688 0.08842 3.36251 R15 2.22350 -0.02243 -0.01002 -0.03294 -0.04295 2.18055 R16 2.10886 -0.00554 0.00513 -0.00534 -0.00021 2.10865 R17 2.72958 -0.01195 0.00514 -0.00944 -0.00419 2.72538 R18 2.12359 -0.00372 0.00772 -0.00181 0.00591 2.12950 R19 3.05225 0.03054 0.03780 0.03215 0.07005 3.12230 R20 2.92965 -0.05366 -0.08701 -0.07930 -0.16631 2.76333 A1 2.03102 0.00917 -0.00846 0.04714 0.03056 2.06159 A2 2.17416 -0.00610 0.00886 -0.03092 -0.01727 2.15689 A3 2.07275 -0.00315 -0.00142 -0.01613 -0.01467 2.05809 A4 1.99504 0.01029 0.03556 0.05218 0.07670 2.07173 A5 2.14915 -0.00940 0.00332 -0.03002 -0.04000 2.10915 A6 1.99931 0.00739 0.00421 0.05678 0.05259 2.05190 A7 2.09092 -0.01217 0.01131 -0.02697 -0.02089 2.07002 A8 2.00718 0.01459 -0.01111 0.04499 0.03317 2.04035 A9 2.16275 -0.00127 0.00841 -0.00483 0.00279 2.16555 A10 2.07774 -0.01004 0.01258 -0.02187 -0.01466 2.06308 A11 2.20249 -0.00298 0.00831 -0.01030 -0.00364 2.19884 A12 1.98752 0.01422 -0.01171 0.04393 0.03098 2.01850 A13 2.00825 0.00921 0.03588 0.04951 0.07396 2.08221 A14 1.99630 0.00823 0.00431 0.05692 0.05231 2.04862 A15 2.14977 -0.00968 0.00313 -0.03074 -0.04096 2.10881 A16 2.02906 0.00936 -0.00875 0.04625 0.02928 2.05834 A17 2.07424 -0.00341 -0.00130 -0.01612 -0.01449 2.05975 A18 2.17458 -0.00609 0.00900 -0.03010 -0.01627 2.15831 A19 1.89776 0.00153 0.00083 0.01187 0.01220 1.90996 A20 2.03070 0.00332 -0.00236 0.00841 0.00571 2.03641 A21 1.84510 0.00195 -0.00108 -0.00073 -0.00124 1.84387 A22 2.00631 -0.00565 0.01082 -0.02018 -0.00919 1.99712 A23 1.78731 0.00163 -0.00538 0.00541 0.00002 1.78733 A24 1.87299 -0.00247 -0.00430 -0.00423 -0.00866 1.86433 A25 2.01033 -0.00351 0.01174 -0.00844 0.00344 2.01377 A26 2.02491 0.00597 -0.00991 0.00474 -0.00540 2.01951 A27 1.87651 0.00195 0.00674 0.01317 0.01916 1.89567 A28 1.86125 -0.00378 -0.00290 -0.00752 -0.01085 1.85040 A29 1.88366 0.00179 0.00227 0.00754 0.00920 1.89285 A30 1.79040 -0.00233 -0.00876 -0.00882 -0.01676 1.77364 A31 2.19358 0.00478 0.01372 0.01276 0.02532 2.21889 A32 1.89875 -0.01006 -0.02527 -0.01916 -0.04346 1.85529 A33 1.91712 -0.01560 0.06146 0.01501 0.07799 1.99511 A34 1.69443 0.01706 0.01720 0.04498 0.06370 1.75813 D1 0.63592 -0.01189 -0.04820 -0.12336 -0.17731 0.45861 D2 -3.08039 0.00657 0.01346 0.04500 0.05359 -3.02681 D3 -2.39406 -0.01088 -0.03237 -0.12374 -0.16274 -2.55680 D4 0.17282 0.00758 0.02930 0.04461 0.06815 0.24097 D5 -0.69133 0.01694 0.07758 0.14037 0.20889 -0.48244 D6 2.34487 0.01525 0.06253 0.13892 0.19406 2.53893 D7 2.34545 0.01572 0.06298 0.13941 0.19477 2.54022 D8 -0.90154 0.01404 0.04792 0.13796 0.17994 -0.72160 D9 -0.57572 0.01179 0.04813 0.11653 0.17013 -0.40560 D10 2.78257 0.00634 0.01593 0.05376 0.07729 2.85986 D11 3.08997 0.00082 -0.00580 -0.00741 -0.02142 3.06856 D12 0.16509 -0.00463 -0.03800 -0.07018 -0.11425 0.05083 D13 0.53759 -0.01378 -0.05656 -0.12935 -0.18276 0.35482 D14 -2.80407 -0.00460 -0.01916 -0.04921 -0.06627 -2.87034 D15 -2.84103 -0.00595 -0.02551 -0.05462 -0.07915 -2.92019 D16 0.10050 0.00322 0.01188 0.02552 0.03734 0.13784 D17 0.67852 0.00849 0.02724 0.07272 0.09948 0.77800 D18 2.97697 0.00485 0.04125 0.06283 0.10337 3.08034 D19 -1.22973 0.00512 0.03350 0.06196 0.09491 -1.13482 D20 -2.23630 0.00420 -0.00685 0.00975 0.00404 -2.23225 D21 0.06215 0.00056 0.00717 -0.00014 0.00793 0.07008 D22 2.13863 0.00082 -0.00058 -0.00102 -0.00053 2.13811 D23 -0.55477 0.01149 0.04982 0.11388 0.16998 -0.38479 D24 3.09190 0.00066 -0.00615 -0.01157 -0.02516 3.06674 D25 2.76313 0.00493 0.01322 0.04828 0.06868 2.83181 D26 0.12661 -0.00589 -0.04275 -0.07718 -0.12647 0.00015 D27 -2.21249 -0.00083 -0.00702 -0.00845 -0.01513 -2.22762 D28 -0.02089 -0.00406 -0.00909 -0.02285 -0.03254 -0.05343 D29 1.97046 -0.00229 -0.02110 -0.02227 -0.04365 1.92681 D30 0.73794 0.00563 0.03314 0.06192 0.09434 0.83228 D31 2.92954 0.00240 0.03107 0.04752 0.07692 3.00646 D32 -1.36230 0.00417 0.01906 0.04810 0.06581 -1.29648 D33 0.61888 -0.01258 -0.05085 -0.12447 -0.18055 0.43833 D34 -2.41054 -0.01104 -0.03455 -0.12427 -0.16517 -2.57571 D35 -3.07724 0.00578 0.01331 0.04448 0.05311 -3.02413 D36 0.17653 0.00731 0.02961 0.04468 0.06849 0.24502 D37 -0.25802 0.00004 -0.02142 -0.01889 -0.03846 -0.29648 D38 1.57711 0.00803 0.01850 0.03088 0.04947 1.62658 D39 1.98893 -0.00008 -0.01193 -0.01314 -0.02382 1.96511 D40 -2.45913 0.00791 0.02798 0.03662 0.06411 -2.39502 D41 -2.31929 -0.00270 -0.01527 -0.02007 -0.03408 -2.35338 D42 -0.48417 0.00529 0.02464 0.02970 0.05385 -0.43032 D43 -0.24311 0.00127 -0.01615 -0.00796 -0.02490 -0.26801 D44 2.02234 -0.00213 -0.01057 -0.02238 -0.03389 1.98846 D45 -2.28304 -0.00253 -0.01304 -0.02055 -0.03455 -2.31759 D46 0.36422 -0.00019 0.02845 0.02514 0.05315 0.41737 D47 -1.62202 0.01248 -0.04177 -0.00501 -0.04580 -1.66782 Item Value Threshold Converged? Maximum Force 0.053660 0.000450 NO RMS Force 0.012638 0.000300 NO Maximum Displacement 0.308470 0.001800 NO RMS Displacement 0.080883 0.001200 NO Predicted change in Energy=-5.077195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082035 -0.387751 -0.150713 2 6 0 -1.731332 -0.359080 -0.456643 3 6 0 -0.955806 0.825129 -0.097365 4 6 0 -1.622236 2.028833 0.071250 5 6 0 -3.057807 1.991974 0.330282 6 6 0 -3.784932 0.875078 -0.042794 7 1 0 0.871693 0.128483 -1.020639 8 1 0 -3.615922 -1.290851 0.122615 9 1 0 -1.184609 -1.278043 -0.652798 10 6 0 0.547406 0.682996 -0.096418 11 6 0 -0.982700 3.402797 0.113796 12 1 0 -3.554744 2.939605 0.531540 13 1 0 -4.817468 0.911861 -0.367259 14 1 0 -1.250519 4.027831 0.998515 15 8 0 0.456982 3.425589 0.031514 16 16 0 1.488651 2.153267 0.247801 17 8 0 1.842248 2.325748 1.656175 18 1 0 -1.272354 3.963435 -0.819825 19 1 0 0.788112 -0.071605 0.742697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385212 0.000000 3 C 2.448423 1.460436 0.000000 4 C 2.831989 2.448000 1.386168 0.000000 5 C 2.427969 2.811804 2.441888 1.459220 0.000000 6 C 1.449292 2.431397 2.830094 2.453857 1.383963 7 H 4.081083 2.707683 2.162753 3.320125 4.553961 8 H 1.084128 2.180691 3.406168 3.872689 3.336399 9 H 2.155212 1.087141 2.187279 3.413384 3.894654 10 C 3.784481 2.531469 1.509917 2.558659 3.859153 11 C 4.341132 3.877830 2.586442 1.516111 2.518602 12 H 3.429317 3.896493 3.408960 2.185397 1.088786 13 H 2.178901 3.338790 3.872054 3.413126 2.179361 14 H 4.916558 4.646898 3.397810 2.234723 2.803131 15 O 5.205709 4.398947 2.962258 2.505125 3.807657 16 S 5.244689 4.144445 2.803295 3.118376 4.550066 17 O 5.905632 4.943964 3.627101 3.821360 5.087233 18 H 4.759777 4.361960 3.235910 2.158499 2.897800 19 H 3.984491 2.805112 2.133327 3.266872 4.384009 6 7 8 9 10 6 C 0.000000 7 H 4.816404 0.000000 8 H 2.178800 4.843576 0.000000 9 H 3.430702 2.518333 2.552002 0.000000 10 C 4.336926 1.125535 4.612738 2.674904 0.000000 11 C 3.777088 3.930247 5.381846 4.747494 3.127735 12 H 2.155253 5.468547 4.250613 4.980838 4.723796 13 H 1.082941 5.779891 2.556488 4.251456 5.376580 14 H 4.177012 4.877057 5.886485 5.557291 3.952130 15 O 4.950198 3.485673 6.232306 5.028644 2.747063 16 S 5.434050 2.467656 6.159082 4.441992 1.779361 17 O 6.054428 3.596565 6.724820 5.242187 2.728888 18 H 4.056449 4.398194 5.829924 5.244872 3.820487 19 H 4.735603 1.776618 4.611569 2.700838 1.153896 11 12 13 14 15 11 C 0.000000 12 H 2.646596 0.000000 13 H 4.598002 2.552265 0.000000 14 H 1.115851 2.590706 4.929274 0.000000 15 O 1.442211 4.071873 5.856421 2.052643 0.000000 16 S 2.772518 5.112208 6.456511 3.403030 1.652248 17 O 3.394009 5.546995 7.102477 3.590935 2.401694 18 H 1.126882 2.843189 4.699442 1.819611 2.001164 19 H 3.950032 5.288891 5.798425 4.585503 3.584103 16 17 18 19 16 S 0.000000 17 O 1.462292 0.000000 18 H 3.469824 4.302713 0.000000 19 H 2.384478 2.773616 4.792550 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 -3.021393 -0.905243 0.170153 2 6 0 -1.823717 -1.445574 -0.268514 3 6 0 -0.605677 -0.650638 -0.136879 4 6 0 -0.718964 0.728398 -0.053888 5 6 0 -2.003625 1.291939 0.347846 6 6 0 -3.153281 0.537906 0.189480 7 1 0 0.656649 -2.090553 -1.142203 8 1 0 -3.821438 -1.493960 0.604519 9 1 0 -1.712123 -2.518679 -0.402187 10 6 0 0.707035 -1.385390 -0.266397 11 6 0 0.405090 1.727664 -0.245109 12 1 0 -2.058011 2.371536 0.478101 13 1 0 -4.123957 0.963014 -0.033750 14 1 0 0.528861 2.471501 0.577394 15 8 0 1.712702 1.162773 -0.470984 16 16 0 2.185401 -0.397292 -0.201398 17 8 0 2.771311 -0.277591 1.133022 18 1 0 0.229758 2.286382 -1.207894 19 1 0 0.748934 -2.108393 0.631927 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2288204 0.6899762 0.5678057 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 339.1660127374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004440 -0.001176 -0.001014 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.327846208073E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003858018 0.023585288 -0.008026479 2 6 0.005628926 0.007734981 0.046568080 3 6 -0.000135231 -0.002870976 -0.034224902 4 6 -0.012810857 -0.000028428 0.032537081 5 6 0.012949712 0.003229751 -0.043172213 6 6 0.021771412 -0.010103715 0.008520685 7 1 0.001325499 0.012248206 0.006372600 8 1 -0.002034725 -0.003115579 -0.014879328 9 1 -0.001343324 0.000630578 -0.003191861 10 6 -0.024271044 -0.028875277 0.015229162 11 6 0.006583789 -0.007961925 -0.005797246 12 1 -0.000371973 -0.001578476 0.003022304 13 1 -0.004663837 -0.000489732 0.014442032 14 1 0.002038669 -0.007316668 -0.002040177 15 8 -0.024517426 0.007375602 -0.011601184 16 16 0.018541980 0.016241916 -0.001731742 17 8 -0.000283558 -0.015361424 0.003976656 18 1 0.000292999 -0.002501834 0.005583839 19 1 -0.002559028 0.009157712 -0.011587307 ------------------------------------------------------------------- Cartesian Forces: Max 0.046568080 RMS 0.014774806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024689135 RMS 0.007390100 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.17D-02 DEPred=-5.08D-02 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 2.4000D+00 2.3508D+00 Trust test= 8.22D-01 RLast= 7.84D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00988 0.01153 0.01608 0.01627 0.01705 Eigenvalues --- 0.02000 0.02069 0.02292 0.02332 0.02592 Eigenvalues --- 0.04677 0.05537 0.06652 0.07751 0.08433 Eigenvalues --- 0.08797 0.11888 0.12485 0.13086 0.13246 Eigenvalues --- 0.14428 0.15082 0.15875 0.15916 0.16880 Eigenvalues --- 0.18345 0.20845 0.21492 0.23029 0.23698 Eigenvalues --- 0.24404 0.25451 0.30195 0.33651 0.33661 Eigenvalues --- 0.33685 0.33947 0.36593 0.37230 0.37248 Eigenvalues --- 0.37715 0.39815 0.40598 0.42485 0.45380 Eigenvalues --- 0.47905 0.49599 0.58855 0.68056 0.72950 Eigenvalues --- 1.16430 RFO step: Lambda=-3.43925588D-02 EMin= 9.87667070D-03 Quartic linear search produced a step of 0.32918. Iteration 1 RMS(Cart)= 0.05026307 RMS(Int)= 0.00635668 Iteration 2 RMS(Cart)= 0.00586297 RMS(Int)= 0.00333401 Iteration 3 RMS(Cart)= 0.00004509 RMS(Int)= 0.00333378 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00333378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 -0.01440 0.00691 -0.03175 -0.02514 2.59254 R2 2.73877 -0.01773 -0.01030 -0.04722 -0.05926 2.67951 R3 2.04870 -0.00015 -0.00420 -0.00062 -0.00481 2.04389 R4 2.75982 -0.02447 0.03772 -0.11210 -0.07403 2.68580 R5 2.05440 -0.00063 0.00394 -0.00151 0.00242 2.05682 R6 2.61948 -0.00858 0.01699 -0.01357 0.00504 2.62452 R7 2.85333 -0.01766 0.00162 -0.03489 -0.03322 2.82011 R8 2.75753 -0.02469 0.03667 -0.11444 -0.07736 2.68017 R9 2.86503 -0.01654 0.00533 -0.03979 -0.03442 2.83061 R10 2.61531 -0.01370 0.00709 -0.03012 -0.02333 2.59198 R11 2.05751 -0.00065 0.00422 -0.00160 0.00262 2.06013 R12 2.04646 0.00010 -0.00409 0.00019 -0.00390 2.04256 R13 2.12695 -0.01089 -0.00269 -0.02731 -0.03000 2.09695 R14 3.36251 0.00808 0.02910 0.00918 0.03833 3.40083 R15 2.18055 -0.01495 -0.01414 -0.01981 -0.03395 2.14660 R16 2.10865 -0.00621 -0.00007 -0.01724 -0.01731 2.09134 R17 2.72538 -0.01365 -0.00138 -0.02680 -0.02820 2.69718 R18 2.12950 -0.00595 0.00195 -0.01714 -0.01520 2.11430 R19 3.12230 0.01179 0.02306 0.00992 0.03283 3.15513 R20 2.76333 0.00195 -0.05475 0.04217 -0.01257 2.75076 A1 2.06159 0.00112 0.01006 0.01408 0.01781 2.07939 A2 2.15689 -0.00330 -0.00569 -0.02350 -0.02549 2.13141 A3 2.05809 0.00222 -0.00483 0.01121 0.00894 2.06702 A4 2.07173 0.00143 0.02525 0.02137 0.03408 2.10581 A5 2.10915 -0.00073 -0.01317 0.00166 -0.02059 2.08856 A6 2.05190 0.00186 0.01731 0.02080 0.03057 2.08247 A7 2.07002 0.00002 -0.00688 0.01387 0.00280 2.07283 A8 2.04035 -0.00171 0.01092 -0.00604 0.00394 2.04430 A9 2.16555 0.00205 0.00092 -0.00009 0.00014 2.16569 A10 2.06308 0.00174 -0.00482 0.02075 0.01194 2.07502 A11 2.19884 0.00011 -0.00120 -0.01040 -0.01235 2.18649 A12 2.01850 -0.00159 0.01020 -0.00614 0.00305 2.02155 A13 2.08221 0.00032 0.02435 0.01581 0.02812 2.11033 A14 2.04862 0.00231 0.01722 0.02047 0.03056 2.07918 A15 2.10881 -0.00039 -0.01348 0.00192 -0.01993 2.08888 A16 2.05834 0.00119 0.00964 0.01351 0.01669 2.07503 A17 2.05975 0.00212 -0.00477 0.01126 0.00914 2.06889 A18 2.15831 -0.00329 -0.00535 -0.02296 -0.02455 2.13376 A19 1.90996 0.00141 0.00402 0.01508 0.01872 1.92868 A20 2.03641 0.00294 0.00188 0.01368 0.01569 2.05210 A21 1.84387 0.00195 -0.00041 0.01298 0.01237 1.85624 A22 1.99712 -0.00622 -0.00303 -0.05624 -0.05903 1.93809 A23 1.78733 0.00188 0.00001 0.01013 0.00987 1.79720 A24 1.86433 -0.00150 -0.00285 0.00985 0.00634 1.87067 A25 2.01377 -0.00568 0.00113 -0.03153 -0.03039 1.98338 A26 2.01951 0.00616 -0.00178 0.02320 0.02155 2.04106 A27 1.89567 0.00019 0.00631 -0.00089 0.00524 1.90092 A28 1.85040 -0.00112 -0.00357 -0.00074 -0.00414 1.84626 A29 1.89285 0.00204 0.00303 0.01055 0.01353 1.90638 A30 1.77364 -0.00108 -0.00552 0.00377 -0.00206 1.77158 A31 2.21889 -0.00185 0.00833 -0.00808 0.00022 2.21912 A32 1.85529 -0.00873 -0.01431 -0.02059 -0.03462 1.82067 A33 1.99511 -0.01963 0.02567 -0.03473 -0.00861 1.98649 A34 1.75813 0.01464 0.02097 0.04343 0.06416 1.82228 D1 0.45861 -0.00797 -0.05837 -0.13802 -0.19925 0.25936 D2 -3.02681 0.00083 0.01764 0.01061 0.02296 -3.00385 D3 -2.55680 -0.00855 -0.05357 -0.15592 -0.21252 -2.76932 D4 0.24097 0.00025 0.02243 -0.00729 0.00969 0.25066 D5 -0.48244 0.00928 0.06876 0.14816 0.21136 -0.27108 D6 2.53893 0.00919 0.06388 0.16248 0.22167 2.76060 D7 2.54022 0.00942 0.06411 0.16245 0.22157 2.76178 D8 -0.72160 0.00933 0.05923 0.17677 0.23188 -0.48972 D9 -0.40560 0.00714 0.05600 0.12731 0.18563 -0.21997 D10 2.85986 0.00399 0.02544 0.06169 0.08987 2.94973 D11 3.06856 -0.00087 -0.00705 -0.01266 -0.02574 3.04282 D12 0.05083 -0.00402 -0.03761 -0.07828 -0.12150 -0.07067 D13 0.35482 -0.00552 -0.06016 -0.10890 -0.16800 0.18682 D14 -2.87034 -0.00171 -0.02182 -0.04551 -0.06716 -2.93750 D15 -2.92019 -0.00242 -0.02605 -0.03857 -0.06479 -2.98497 D16 0.13784 0.00139 0.01229 0.02482 0.03605 0.17389 D17 0.77800 0.00782 0.03275 0.10552 0.13842 0.91642 D18 3.08034 0.00291 0.03403 0.05147 0.08566 -3.11719 D19 -1.13482 0.00415 0.03124 0.08142 0.11270 -1.02213 D20 -2.23225 0.00465 0.00133 0.03489 0.03683 -2.19542 D21 0.07008 -0.00026 0.00261 -0.01916 -0.01593 0.05415 D22 2.13811 0.00099 -0.00017 0.01080 0.01111 2.14921 D23 -0.38479 0.00681 0.05595 0.11821 0.17727 -0.20752 D24 3.06674 -0.00085 -0.00828 -0.01407 -0.02735 3.03938 D25 2.83181 0.00333 0.02261 0.06170 0.08660 2.91841 D26 0.00015 -0.00433 -0.04163 -0.07059 -0.11802 -0.11787 D27 -2.22762 -0.00044 -0.00498 -0.00258 -0.00712 -2.23474 D28 -0.05343 -0.00163 -0.01071 -0.01131 -0.02149 -0.07492 D29 1.92681 0.00070 -0.01437 0.00618 -0.00775 1.91906 D30 0.83228 0.00343 0.03105 0.06053 0.09137 0.92365 D31 3.00646 0.00223 0.02532 0.05180 0.07701 3.08347 D32 -1.29648 0.00456 0.02166 0.06929 0.09075 -1.20574 D33 0.43833 -0.00800 -0.05943 -0.13052 -0.19236 0.24597 D34 -2.57571 -0.00833 -0.05437 -0.14845 -0.20572 -2.78143 D35 -3.02413 0.00043 0.01748 0.00990 0.02262 -3.00152 D36 0.24502 0.00010 0.02255 -0.00803 0.00926 0.25427 D37 -0.29648 0.00204 -0.01266 0.00668 -0.00570 -0.30218 D38 1.62658 0.00505 0.01628 0.02995 0.04635 1.67293 D39 1.96511 0.00073 -0.00784 -0.01467 -0.02216 1.94295 D40 -2.39502 0.00374 0.02110 0.00860 0.02989 -2.36513 D41 -2.35338 -0.00113 -0.01122 -0.02532 -0.03628 -2.38965 D42 -0.43032 0.00188 0.01773 -0.00206 0.01577 -0.41455 D43 -0.26801 0.00223 -0.00820 -0.00380 -0.01204 -0.28004 D44 1.98846 -0.00168 -0.01115 -0.02918 -0.04025 1.94820 D45 -2.31759 -0.00026 -0.01137 -0.01635 -0.02769 -2.34528 D46 0.41737 -0.00411 0.01750 -0.00014 0.01701 0.43437 D47 -1.66782 0.01454 -0.01508 0.02706 0.01255 -1.65527 Item Value Threshold Converged? Maximum Force 0.024689 0.000450 NO RMS Force 0.007390 0.000300 NO Maximum Displacement 0.258603 0.001800 NO RMS Displacement 0.053455 0.001200 NO Predicted change in Energy=-2.500344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.074527 -0.359800 -0.164278 2 6 0 -1.715923 -0.349150 -0.354596 3 6 0 -0.958220 0.826762 -0.103386 4 6 0 -1.630111 2.028484 0.079061 5 6 0 -3.039348 2.008385 0.237727 6 6 0 -3.761920 0.872540 -0.025112 7 1 0 0.880533 0.193613 -1.018092 8 1 0 -3.627026 -1.277432 -0.014232 9 1 0 -1.197745 -1.276741 -0.590670 10 6 0 0.527681 0.688943 -0.089929 11 6 0 -0.989846 3.382412 0.104207 12 1 0 -3.559714 2.936007 0.476922 13 1 0 -4.822474 0.898510 -0.232108 14 1 0 -1.257377 3.983345 0.994192 15 8 0 0.434296 3.426011 0.020125 16 16 0 1.497866 2.162511 0.265115 17 8 0 1.890782 2.285318 1.661331 18 1 0 -1.285096 3.940432 -0.819504 19 1 0 0.770794 -0.074853 0.714960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371911 0.000000 3 C 2.427013 1.421263 0.000000 4 C 2.801687 2.418380 1.388834 0.000000 5 C 2.402321 2.767719 2.417372 1.418283 0.000000 6 C 1.417935 2.405658 2.805166 2.427276 1.371619 7 H 4.083842 2.734302 2.149087 3.297549 4.498438 8 H 1.081581 2.151713 3.399722 3.863347 3.347453 9 H 2.131878 1.088423 2.172451 3.399998 3.856137 10 C 3.752505 2.486251 1.492339 2.545386 3.817326 11 C 4.292101 3.829130 2.564262 1.497896 2.471080 12 H 3.392475 3.857880 3.399036 2.169161 1.090173 13 H 2.154824 3.349973 3.867063 3.400713 2.152233 14 H 4.848402 4.560702 3.355322 2.190406 2.765525 15 O 5.165095 4.360699 2.951347 2.493658 3.758086 16 S 5.239581 4.125642 2.819996 3.136370 4.539914 17 O 5.914709 4.900276 3.654917 3.868621 5.139019 18 H 4.703549 4.336157 3.211637 2.140560 2.815660 19 H 3.954839 2.720836 2.114731 3.254649 4.368617 6 7 8 9 10 6 C 0.000000 7 H 4.795761 0.000000 8 H 2.154227 4.846628 0.000000 9 H 3.393267 2.581447 2.496736 0.000000 10 C 4.294017 1.109659 4.597168 2.663034 0.000000 11 C 3.741734 3.863458 5.355641 4.715271 3.097636 12 H 2.133265 5.428774 4.242502 4.946301 4.698661 13 H 1.080878 5.799909 2.492246 4.242517 5.356145 14 H 4.121750 4.793956 5.857297 5.493983 3.900620 15 O 4.912279 3.424240 6.214329 5.015227 2.740871 16 S 5.423431 2.429872 6.178654 4.452768 1.799644 17 O 6.065729 3.546144 6.778414 5.224822 2.733746 18 H 4.022148 4.332209 5.775742 5.222919 3.793496 19 H 4.689430 1.757153 4.617222 2.650349 1.135929 11 12 13 14 15 11 C 0.000000 12 H 2.634846 0.000000 13 H 4.579510 2.499735 0.000000 14 H 1.106692 2.581713 4.871338 0.000000 15 O 1.427288 4.049800 5.838279 2.030070 0.000000 16 S 2.775384 5.120769 6.464644 3.382063 1.669621 17 O 3.453442 5.615525 7.111691 3.638581 2.473073 18 H 1.118838 2.804189 4.702272 1.814414 1.981391 19 H 3.927538 5.279701 5.755782 4.545374 3.584979 16 17 18 19 16 S 0.000000 17 O 1.455638 0.000000 18 H 3.475957 4.356620 0.000000 19 H 2.395161 2.778561 4.764848 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 -3.003509 -0.909520 0.136507 2 6 0 -1.786063 -1.443543 -0.202289 3 6 0 -0.608727 -0.648562 -0.158983 4 6 0 -0.736409 0.728263 -0.028945 5 6 0 -2.008181 1.271852 0.285114 6 6 0 -3.139760 0.499243 0.222301 7 1 0 0.698058 -2.000189 -1.200133 8 1 0 -3.837807 -1.527032 0.440554 9 1 0 -1.701410 -2.511100 -0.396768 10 6 0 0.696994 -1.358256 -0.295002 11 6 0 0.369800 1.721001 -0.214591 12 1 0 -2.094378 2.340459 0.482916 13 1 0 -4.127387 0.928996 0.131744 14 1 0 0.481632 2.424365 0.632486 15 8 0 1.674741 1.197031 -0.458993 16 16 0 2.196935 -0.368067 -0.203227 17 8 0 2.800490 -0.336705 1.121017 18 1 0 0.182899 2.301022 -1.152911 19 1 0 0.740714 -2.112921 0.552881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616426 0.6928051 0.5698899 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 340.3552801657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008169 -0.000912 -0.003416 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.575904250541E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9983 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 -0.011838348 0.007060823 0.000718380 2 6 0.013714844 -0.006425423 0.015296527 3 6 0.006010380 0.002485648 -0.015004136 4 6 -0.000296348 0.000795226 0.013327178 5 6 0.001789640 0.015555428 -0.012714843 6 6 -0.000214894 -0.013928260 -0.001333867 7 1 0.001643925 0.006085267 -0.000322865 8 1 -0.002559931 -0.004664134 -0.010490774 9 1 0.001343247 -0.000732424 0.000830609 10 6 -0.008044412 -0.016120703 0.014193162 11 6 0.006632917 -0.000049531 -0.002335288 12 1 -0.000019279 0.001423332 -0.000926757 13 1 -0.005862465 0.000017048 0.010127790 14 1 0.000066642 -0.001540879 0.001941987 15 8 -0.006280763 0.000677292 -0.007740724 16 16 0.007868941 0.014969697 -0.006935569 17 8 -0.002510589 -0.011295118 0.005017724 18 1 -0.001125631 0.000817727 0.001760165 19 1 -0.000317876 0.004868982 -0.005408698 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120703 RMS 0.007558079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017183573 RMS 0.003868318 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.48D-02 DEPred=-2.50D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-01 DXNew= 3.9535D+00 2.3754D+00 Trust test= 9.92D-01 RLast= 7.92D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00948 0.01059 0.01376 0.01561 0.01662 Eigenvalues --- 0.01798 0.02106 0.02286 0.02331 0.02460 Eigenvalues --- 0.04608 0.05515 0.06598 0.07781 0.08290 Eigenvalues --- 0.08887 0.12040 0.12593 0.13136 0.13227 Eigenvalues --- 0.15428 0.15849 0.15883 0.15941 0.16905 Eigenvalues --- 0.18858 0.21656 0.22344 0.22885 0.24012 Eigenvalues --- 0.24518 0.25141 0.29969 0.33652 0.33685 Eigenvalues --- 0.33718 0.33961 0.36151 0.37210 0.37237 Eigenvalues --- 0.37823 0.39960 0.40693 0.42460 0.44721 Eigenvalues --- 0.47828 0.49334 0.62677 0.67284 0.74800 Eigenvalues --- 1.16244 RFO step: Lambda=-1.08549660D-02 EMin= 9.47877985D-03 Quartic linear search produced a step of 0.59648. Iteration 1 RMS(Cart)= 0.05736255 RMS(Int)= 0.01219551 Iteration 2 RMS(Cart)= 0.01022924 RMS(Int)= 0.00245171 Iteration 3 RMS(Cart)= 0.00015621 RMS(Int)= 0.00244630 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00244630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59254 0.01366 -0.01499 0.04255 0.02696 2.61950 R2 2.67951 0.00076 -0.03535 0.01748 -0.01918 2.66033 R3 2.04389 0.00381 -0.00287 0.01752 0.01465 2.05854 R4 2.68580 0.00169 -0.04415 0.02531 -0.01829 2.66750 R5 2.05682 0.00108 0.00144 0.00245 0.00390 2.06072 R6 2.62452 0.00416 0.00300 0.01351 0.01771 2.64223 R7 2.82011 -0.00397 -0.01981 0.00329 -0.01651 2.80360 R8 2.68017 0.00302 -0.04614 0.03642 -0.00912 2.67105 R9 2.83061 0.00046 -0.02053 0.01596 -0.00463 2.82598 R10 2.59198 0.01386 -0.01391 0.04269 0.02822 2.62021 R11 2.06013 0.00102 0.00156 0.00211 0.00368 2.06380 R12 2.04256 0.00381 -0.00233 0.01724 0.01492 2.05748 R13 2.09695 -0.00192 -0.01790 0.00658 -0.01132 2.08563 R14 3.40083 0.00346 0.02286 -0.00130 0.02169 3.42253 R15 2.14660 -0.00717 -0.02025 -0.00041 -0.02066 2.12593 R16 2.09134 0.00071 -0.01032 0.00986 -0.00046 2.09088 R17 2.69718 -0.00330 -0.01682 0.00218 -0.01462 2.68256 R18 2.11430 -0.00075 -0.00907 0.00310 -0.00596 2.10834 R19 3.15513 0.00263 0.01958 -0.00549 0.01407 3.16919 R20 2.75076 0.00318 -0.00750 0.04634 0.03884 2.78960 A1 2.07939 -0.00008 0.01062 0.00910 0.01257 2.09197 A2 2.13141 -0.00179 -0.01520 -0.01359 -0.02560 2.10580 A3 2.06702 0.00195 0.00533 0.00820 0.01650 2.08353 A4 2.10581 -0.00030 0.02033 -0.00422 0.00421 2.11002 A5 2.08856 0.00105 -0.01228 0.01460 -0.00218 2.08638 A6 2.08247 -0.00040 0.01824 -0.00946 0.00419 2.08666 A7 2.07283 0.00146 0.00167 0.01068 0.00756 2.08039 A8 2.04430 -0.00097 0.00235 -0.00794 -0.00603 2.03826 A9 2.16569 -0.00045 0.00008 -0.00209 -0.00251 2.16318 A10 2.07502 0.00146 0.00712 0.00682 0.00998 2.08500 A11 2.18649 -0.00139 -0.00737 -0.00385 -0.01111 2.17538 A12 2.02155 -0.00009 0.00182 -0.00289 -0.00079 2.02076 A13 2.11033 -0.00087 0.01677 -0.00663 -0.00111 2.10922 A14 2.07918 0.00005 0.01823 -0.00742 0.00669 2.08587 A15 2.08888 0.00112 -0.01189 0.01474 -0.00112 2.08777 A16 2.07503 -0.00007 0.00995 0.00856 0.01136 2.08638 A17 2.06889 0.00196 0.00545 0.00884 0.01724 2.08613 A18 2.13376 -0.00180 -0.01464 -0.01338 -0.02489 2.10887 A19 1.92868 0.00085 0.01116 0.00548 0.01595 1.94463 A20 2.05210 0.00121 0.00936 -0.00130 0.00784 2.05994 A21 1.85624 0.00203 0.00738 0.01299 0.02000 1.87624 A22 1.93809 -0.00404 -0.03521 -0.02626 -0.06120 1.87689 A23 1.79720 0.00140 0.00589 0.01204 0.01740 1.81461 A24 1.87067 -0.00114 0.00378 0.00106 0.00416 1.87483 A25 1.98338 -0.00333 -0.01813 -0.01420 -0.03221 1.95117 A26 2.04106 0.00276 0.01285 0.00574 0.01835 2.05942 A27 1.90092 0.00103 0.00313 0.00586 0.00873 1.90965 A28 1.84626 -0.00040 -0.00247 0.00108 -0.00102 1.84524 A29 1.90638 0.00035 0.00807 -0.00565 0.00240 1.90878 A30 1.77158 -0.00013 -0.00123 0.00887 0.00714 1.77872 A31 2.21912 -0.00105 0.00013 -0.01032 -0.01017 2.20895 A32 1.82067 -0.00028 -0.02065 0.01176 -0.00853 1.81214 A33 1.98649 -0.01718 -0.00514 -0.05404 -0.05880 1.92770 A34 1.82228 0.00815 0.03827 0.01522 0.05320 1.87549 D1 0.25936 -0.00439 -0.11885 -0.07139 -0.19145 0.06791 D2 -3.00385 -0.00100 0.01370 -0.06332 -0.05281 -3.05666 D3 -2.76932 -0.00540 -0.12676 -0.11086 -0.23792 -3.00724 D4 0.25066 -0.00201 0.00578 -0.10278 -0.09929 0.15137 D5 -0.27108 0.00493 0.12607 0.07859 0.20241 -0.06867 D6 2.76060 0.00570 0.13222 0.11775 0.24844 3.00904 D7 2.76178 0.00566 0.13216 0.11516 0.24556 3.00734 D8 -0.48972 0.00644 0.13831 0.15432 0.29158 -0.19814 D9 -0.21997 0.00359 0.11072 0.04823 0.15881 -0.06116 D10 2.94973 0.00231 0.05360 0.02381 0.07701 3.02674 D11 3.04282 0.00011 -0.01535 0.03852 0.02059 3.06341 D12 -0.07067 -0.00117 -0.07247 0.01410 -0.06121 -0.13188 D13 0.18682 -0.00239 -0.10021 -0.03077 -0.13211 0.05471 D14 -2.93750 -0.00130 -0.04006 -0.03677 -0.07774 -3.01524 D15 -2.98497 -0.00102 -0.03865 -0.00461 -0.04413 -3.02910 D16 0.17389 0.00007 0.02151 -0.01061 0.01025 0.18414 D17 0.91642 0.00469 0.08256 0.05622 0.13915 1.05557 D18 -3.11719 0.00076 0.05109 0.02246 0.07359 -3.04360 D19 -1.02213 0.00163 0.06722 0.03304 0.10020 -0.92193 D20 -2.19542 0.00330 0.02197 0.03016 0.05290 -2.14252 D21 0.05415 -0.00062 -0.00950 -0.00360 -0.01266 0.04149 D22 2.14921 0.00024 0.00662 0.00698 0.01395 2.16316 D23 -0.20752 0.00337 0.10574 0.04400 0.15019 -0.05733 D24 3.03938 0.00013 -0.01631 0.03551 0.01729 3.05668 D25 2.91841 0.00237 0.05166 0.04942 0.10040 3.01881 D26 -0.11787 -0.00088 -0.07039 0.04093 -0.03249 -0.15037 D27 -2.23474 0.00056 -0.00425 0.02710 0.02321 -2.21153 D28 -0.07492 -0.00062 -0.01282 0.02076 0.00833 -0.06659 D29 1.91906 0.00161 -0.00462 0.03970 0.03546 1.95451 D30 0.92365 0.00161 0.05450 0.02118 0.07568 0.99933 D31 3.08347 0.00042 0.04593 0.01484 0.06080 -3.13891 D32 -1.20574 0.00266 0.05413 0.03378 0.08793 -1.11781 D33 0.24597 -0.00415 -0.11474 -0.06659 -0.18227 0.06370 D34 -2.78143 -0.00521 -0.12271 -0.10880 -0.23173 -3.01316 D35 -3.00152 -0.00095 0.01349 -0.05938 -0.04876 -3.05028 D36 0.25427 -0.00201 0.00552 -0.10159 -0.09822 0.15605 D37 -0.30218 0.00143 -0.00340 0.00284 -0.00057 -0.30275 D38 1.67293 0.00294 0.02765 0.00266 0.03023 1.70315 D39 1.94295 -0.00019 -0.01322 -0.01602 -0.02880 1.91415 D40 -2.36513 0.00132 0.01783 -0.01621 0.00200 -2.36313 D41 -2.38965 -0.00112 -0.02164 -0.01406 -0.03549 -2.42515 D42 -0.41455 0.00039 0.00941 -0.01425 -0.00469 -0.41924 D43 -0.28004 0.00224 -0.00718 -0.01574 -0.02281 -0.30285 D44 1.94820 -0.00053 -0.02401 -0.02967 -0.05354 1.89466 D45 -2.34528 -0.00034 -0.01651 -0.03194 -0.04840 -2.39367 D46 0.43437 -0.00278 0.01014 0.00549 0.01530 0.44967 D47 -1.65527 0.01304 0.00748 0.05425 0.06224 -1.59303 Item Value Threshold Converged? Maximum Force 0.017184 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 0.350288 0.001800 NO RMS Displacement 0.063074 0.001200 NO Predicted change in Energy=-1.135339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081603 -0.355430 -0.176552 2 6 0 -1.698908 -0.362026 -0.274533 3 6 0 -0.955462 0.827564 -0.117283 4 6 0 -1.633574 2.036363 0.066961 5 6 0 -3.044042 2.035245 0.158849 6 6 0 -3.765890 0.861946 0.001240 7 1 0 0.904691 0.258067 -1.028639 8 1 0 -3.642654 -1.289164 -0.173802 9 1 0 -1.179739 -1.296088 -0.491673 10 6 0 0.521854 0.693971 -0.089752 11 6 0 -0.981254 3.381815 0.091388 12 1 0 -3.569341 2.966301 0.382272 13 1 0 -4.853483 0.878119 -0.046744 14 1 0 -1.244636 3.949530 1.003834 15 8 0 0.434147 3.437900 -0.001454 16 16 0 1.503692 2.173935 0.265026 17 8 0 1.885572 2.210015 1.690513 18 1 0 -1.294267 3.962118 -0.808623 19 1 0 0.777524 -0.074884 0.690701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386177 0.000000 3 C 2.433816 1.411582 0.000000 4 C 2.806556 2.423460 1.398206 0.000000 5 C 2.414380 2.782825 2.428355 1.413458 0.000000 6 C 1.407787 2.417969 2.813137 2.435230 1.386555 7 H 4.122252 2.780633 2.148270 3.287167 4.490097 8 H 1.089333 2.155894 3.421218 3.892750 3.394214 9 H 2.145046 1.090485 2.168032 3.409291 3.872542 10 C 3.754155 2.465981 1.483600 2.544101 3.817910 11 C 4.295376 3.829527 2.562891 1.495446 2.464325 12 H 3.403537 3.873974 3.414105 2.170575 1.092118 13 H 2.162881 3.397233 3.898987 3.423780 2.157611 14 H 4.827052 4.519967 3.329744 2.165458 2.759773 15 O 5.174988 4.366227 2.959440 2.498891 3.753789 16 S 5.255245 4.120542 2.829542 3.146521 4.551087 17 O 5.894087 4.829628 3.640161 3.879494 5.165040 18 H 4.715432 4.375752 3.227719 2.142500 2.776788 19 H 3.965311 2.673358 2.114353 3.264937 4.397712 6 7 8 9 10 6 C 0.000000 7 H 4.820752 0.000000 8 H 2.161736 4.878833 0.000000 9 H 3.404152 2.654916 2.483353 0.000000 10 C 4.291999 1.103668 4.613352 2.649018 0.000000 11 C 3.756603 3.816942 5.382511 4.718276 3.084907 12 H 2.147586 5.416840 4.292269 4.964064 4.703634 13 H 1.088771 5.874108 2.485833 4.292031 5.378663 14 H 4.110364 4.730480 5.880581 5.455021 3.862005 15 O 4.927054 3.374590 6.244609 5.025493 2.746750 16 S 5.436855 2.388078 6.218561 4.451342 1.811122 17 O 6.050617 3.487982 6.803030 5.143037 2.706928 18 H 4.046710 4.313213 5.787390 5.268994 3.807342 19 H 4.689949 1.755892 4.664741 2.592339 1.124994 11 12 13 14 15 11 C 0.000000 12 H 2.637321 0.000000 13 H 4.613213 2.488691 0.000000 14 H 1.106448 2.599487 4.853974 0.000000 15 O 1.419550 4.049391 5.874824 2.022543 0.000000 16 S 2.768407 5.135879 6.495384 3.354382 1.677065 17 O 3.485543 5.660348 7.085681 3.646319 2.545013 18 H 1.115683 2.754241 4.770695 1.813180 1.978317 19 H 3.924442 5.314054 5.758496 4.514763 3.596754 16 17 18 19 16 S 0.000000 17 O 1.476194 0.000000 18 H 3.489827 4.407598 0.000000 19 H 2.401188 2.729132 4.778878 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 -3.005249 -0.919595 0.101361 2 6 0 -1.756295 -1.461530 -0.159235 3 6 0 -0.604239 -0.646374 -0.188405 4 6 0 -0.741924 0.735246 -0.023639 5 6 0 -2.020065 1.280592 0.234849 6 6 0 -3.146251 0.472126 0.259779 7 1 0 0.754355 -1.915376 -1.264937 8 1 0 -3.871175 -1.564394 0.246454 9 1 0 -1.664840 -2.529471 -0.359973 10 6 0 0.700967 -1.338220 -0.325722 11 6 0 0.366960 1.725371 -0.186078 12 1 0 -2.117381 2.348308 0.442778 13 1 0 -4.142099 0.904856 0.340111 14 1 0 0.468978 2.377268 0.702094 15 8 0 1.670256 1.228788 -0.450556 16 16 0 2.208722 -0.341355 -0.211281 17 8 0 2.772472 -0.413418 1.151122 18 1 0 0.173175 2.354783 -1.086654 19 1 0 0.754182 -2.122934 0.478644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2343225 0.6926344 0.5690641 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 339.9868896161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008898 0.001152 -0.001639 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693428851894E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-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 -0.004617195 0.002229341 0.002710176 2 6 0.000665973 -0.003226333 -0.000158159 3 6 -0.000253911 0.003315138 0.000477259 4 6 -0.002177576 -0.002676576 -0.000983775 5 6 0.001165989 0.002151347 0.000467881 6 6 0.000341367 -0.004402970 -0.003016387 7 1 0.000152291 0.001195385 -0.003306570 8 1 0.000092157 0.000116053 -0.004632484 9 1 0.000160902 -0.000023106 0.002642012 10 6 0.001802197 -0.006612257 0.008479922 11 6 0.001648100 0.001844496 0.001482951 12 1 0.000437463 -0.000130983 -0.002840770 13 1 0.000060467 -0.000066501 0.004660487 14 1 -0.000290669 0.000723054 0.002598510 15 8 0.003080441 -0.004021633 -0.006252963 16 16 0.005455565 0.012944590 0.012652655 17 8 -0.007410798 -0.007125754 -0.013416655 18 1 -0.000708655 0.001437833 0.000362390 19 1 0.000395894 0.002328876 -0.001926481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013416655 RMS 0.004248395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015047081 RMS 0.002445245 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.18D-02 DEPred=-1.14D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 3.9950D+00 2.3986D+00 Trust test= 1.04D+00 RLast= 8.00D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.01010 0.01340 0.01356 0.01648 Eigenvalues --- 0.01745 0.02085 0.02270 0.02302 0.02683 Eigenvalues --- 0.04577 0.05519 0.06563 0.07808 0.08150 Eigenvalues --- 0.09001 0.12159 0.12696 0.13168 0.13252 Eigenvalues --- 0.15550 0.15884 0.15976 0.15996 0.16978 Eigenvalues --- 0.19071 0.21983 0.22537 0.22979 0.24184 Eigenvalues --- 0.24595 0.25158 0.29842 0.33652 0.33685 Eigenvalues --- 0.33788 0.34012 0.36463 0.37211 0.37277 Eigenvalues --- 0.37838 0.40020 0.40802 0.43002 0.45154 Eigenvalues --- 0.47851 0.49589 0.59914 0.68211 0.74002 Eigenvalues --- 1.16345 RFO step: Lambda=-3.58241354D-03 EMin= 9.32038774D-03 Quartic linear search produced a step of 0.41067. Iteration 1 RMS(Cart)= 0.04916255 RMS(Int)= 0.00193563 Iteration 2 RMS(Cart)= 0.00192253 RMS(Int)= 0.00073814 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00073813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61950 0.00283 0.01107 -0.00052 0.01027 2.62976 R2 2.66033 -0.00242 -0.00788 -0.01564 -0.02392 2.63641 R3 2.05854 -0.00016 0.00602 -0.00465 0.00137 2.05991 R4 2.66750 0.00340 -0.00751 0.01203 0.00464 2.67214 R5 2.06072 -0.00043 0.00160 -0.00215 -0.00055 2.06016 R6 2.64223 -0.00009 0.00727 0.00206 0.00964 2.65186 R7 2.80360 0.00232 -0.00678 0.01097 0.00422 2.80782 R8 2.67105 -0.00049 -0.00375 -0.02238 -0.02585 2.64520 R9 2.82598 0.00379 -0.00190 0.01166 0.00963 2.83561 R10 2.62021 0.00261 0.01159 -0.00069 0.01077 2.63097 R11 2.06380 -0.00090 0.00151 -0.00395 -0.00244 2.06136 R12 2.05748 -0.00027 0.00613 -0.00500 0.00112 2.05860 R13 2.08563 0.00239 -0.00465 0.00883 0.00419 2.08982 R14 3.42253 0.00134 0.00891 0.01394 0.02302 3.44554 R15 2.12593 -0.00284 -0.00849 -0.00265 -0.01113 2.11480 R16 2.09088 0.00258 -0.00019 0.00807 0.00788 2.09876 R17 2.68256 0.00140 -0.00600 0.00368 -0.00235 2.68021 R18 2.10834 0.00065 -0.00245 0.00244 -0.00001 2.10833 R19 3.16919 -0.00329 0.00578 0.00447 0.01026 3.17946 R20 2.78960 -0.01505 0.01595 -0.05642 -0.04047 2.74914 A1 2.09197 -0.00043 0.00516 -0.00416 -0.00227 2.08970 A2 2.10580 -0.00034 -0.01051 -0.00036 -0.01001 2.09579 A3 2.08353 0.00081 0.00678 0.00641 0.01407 2.09760 A4 2.11002 -0.00011 0.00173 0.00299 0.00139 2.11141 A5 2.08638 0.00026 -0.00089 -0.00564 -0.00656 2.07982 A6 2.08666 -0.00015 0.00172 0.00351 0.00519 2.09185 A7 2.08039 -0.00033 0.00311 -0.00639 -0.00497 2.07542 A8 2.03826 0.00081 -0.00248 0.00590 0.00386 2.04212 A9 2.16318 -0.00046 -0.00103 0.00157 0.00041 2.16359 A10 2.08500 -0.00020 0.00410 -0.00329 -0.00038 2.08462 A11 2.17538 0.00009 -0.00456 0.00413 -0.00055 2.17483 A12 2.02076 0.00014 -0.00033 0.00125 0.00166 2.02242 A13 2.10922 0.00076 -0.00046 0.00994 0.00651 2.11573 A14 2.08587 -0.00063 0.00275 -0.00062 0.00201 2.08788 A15 2.08777 -0.00012 -0.00046 -0.00771 -0.00827 2.07949 A16 2.08638 0.00038 0.00466 0.00113 0.00256 2.08895 A17 2.08613 0.00045 0.00708 0.00411 0.01189 2.09803 A18 2.10887 -0.00078 -0.01022 -0.00316 -0.01269 2.09618 A19 1.94463 -0.00052 0.00655 -0.00489 0.00117 1.94579 A20 2.05994 -0.00073 0.00322 -0.00561 -0.00274 2.05720 A21 1.87624 0.00156 0.00821 0.00942 0.01756 1.89379 A22 1.87689 -0.00024 -0.02513 -0.00324 -0.02828 1.84861 A23 1.81461 0.00073 0.00715 0.00524 0.01216 1.82676 A24 1.87483 -0.00060 0.00171 0.00081 0.00229 1.87711 A25 1.95117 -0.00083 -0.01323 0.00076 -0.01231 1.93886 A26 2.05942 0.00005 0.00754 -0.00271 0.00417 2.06359 A27 1.90965 0.00108 0.00359 0.00530 0.00892 1.91857 A28 1.84524 0.00002 -0.00042 0.00233 0.00229 1.84753 A29 1.90878 -0.00032 0.00099 -0.00307 -0.00211 1.90667 A30 1.77872 0.00003 0.00293 -0.00324 -0.00043 1.77829 A31 2.20895 -0.00044 -0.00417 -0.00457 -0.00910 2.19985 A32 1.81214 0.00194 -0.00350 0.00098 -0.00248 1.80966 A33 1.92770 -0.01118 -0.02415 -0.00778 -0.03183 1.89587 A34 1.87549 0.00403 0.02185 0.01563 0.03742 1.91291 D1 0.06791 -0.00095 -0.07862 -0.01482 -0.09356 -0.02565 D2 -3.05666 -0.00116 -0.02169 -0.07317 -0.09544 3.13109 D3 -3.00724 -0.00173 -0.09771 -0.04818 -0.14528 3.13066 D4 0.15137 -0.00194 -0.04078 -0.10653 -0.14716 0.00422 D5 -0.06867 0.00112 0.08312 0.02039 0.10320 0.03454 D6 3.00904 0.00195 0.10203 0.05719 0.15937 -3.11477 D7 3.00734 0.00185 0.10084 0.05308 0.15406 -3.12179 D8 -0.19814 0.00267 0.11975 0.08987 0.21023 0.01209 D9 -0.06116 0.00043 0.06522 -0.00507 0.05977 -0.00139 D10 3.02674 0.00070 0.03162 0.01637 0.04741 3.07415 D11 3.06341 0.00065 0.00846 0.05320 0.06154 3.12495 D12 -0.13188 0.00092 -0.02514 0.07464 0.04918 -0.08270 D13 0.05471 -0.00008 -0.05426 0.01922 -0.03549 0.01922 D14 -3.01524 -0.00064 -0.03193 -0.01746 -0.04965 -3.06489 D15 -3.02910 -0.00041 -0.01812 -0.00397 -0.02231 -3.05141 D16 0.18414 -0.00097 0.00421 -0.04064 -0.03647 0.14767 D17 1.05557 0.00126 0.05715 0.01380 0.07130 1.12687 D18 -3.04360 -0.00019 0.03022 -0.00013 0.03036 -3.01324 D19 -0.92193 -0.00022 0.04115 0.00476 0.04601 -0.87592 D20 -2.14252 0.00155 0.02173 0.03610 0.05808 -2.08444 D21 0.04149 0.00010 -0.00520 0.02217 0.01714 0.05863 D22 2.16316 0.00007 0.00573 0.02706 0.03279 2.19596 D23 -0.05733 0.00025 0.06168 -0.01434 0.04698 -0.01035 D24 3.05668 0.00064 0.00710 0.05368 0.06069 3.11737 D25 3.01881 0.00076 0.04123 0.01931 0.05986 3.07867 D26 -0.15037 0.00115 -0.01334 0.08733 0.07357 -0.07680 D27 -2.21153 0.00101 0.00953 0.04963 0.05928 -2.15225 D28 -0.06659 0.00033 0.00342 0.05134 0.05492 -0.01167 D29 1.95451 0.00122 0.01456 0.04939 0.06398 2.01849 D30 0.99933 0.00048 0.03108 0.01434 0.04565 1.04498 D31 -3.13891 -0.00020 0.02497 0.01605 0.04129 -3.09763 D32 -1.11781 0.00069 0.03611 0.01410 0.05034 -1.06746 D33 0.06370 -0.00074 -0.07485 -0.00538 -0.08047 -0.01677 D34 -3.01316 -0.00162 -0.09516 -0.04294 -0.13750 3.13253 D35 -3.05028 -0.00111 -0.02002 -0.07358 -0.09428 3.13863 D36 0.15605 -0.00199 -0.04034 -0.11114 -0.15131 0.00474 D37 -0.30275 0.00033 -0.00024 -0.01513 -0.01544 -0.31820 D38 1.70315 0.00104 0.01241 0.00000 0.01223 1.71538 D39 1.91415 -0.00119 -0.01183 -0.02931 -0.04080 1.87335 D40 -2.36313 -0.00048 0.00082 -0.01418 -0.01313 -2.37626 D41 -2.42515 -0.00074 -0.01458 -0.02442 -0.03883 -2.46398 D42 -0.41924 -0.00004 -0.00193 -0.00929 -0.01116 -0.43040 D43 -0.30285 0.00081 -0.00937 -0.04786 -0.05714 -0.35999 D44 1.89466 -0.00026 -0.02199 -0.04682 -0.06873 1.82594 D45 -2.39367 -0.00059 -0.01988 -0.05067 -0.07040 -2.46407 D46 0.44967 -0.00098 0.00628 0.03060 0.03669 0.48636 D47 -1.59303 0.00903 0.02556 0.03214 0.05783 -1.53520 Item Value Threshold Converged? Maximum Force 0.015047 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.228669 0.001800 NO RMS Displacement 0.049313 0.001200 NO Predicted change in Energy=-2.998388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092652 -0.353676 -0.187063 2 6 0 -1.701954 -0.371482 -0.234206 3 6 0 -0.954390 0.822840 -0.114849 4 6 0 -1.637701 2.037204 0.051498 5 6 0 -3.035872 2.036332 0.118572 6 6 0 -3.762813 0.853807 0.011067 7 1 0 0.914370 0.296406 -1.044883 8 1 0 -3.654760 -1.281842 -0.290824 9 1 0 -1.187415 -1.321552 -0.379582 10 6 0 0.525496 0.692684 -0.088473 11 6 0 -0.980743 3.385531 0.096724 12 1 0 -3.569029 2.975764 0.270605 13 1 0 -4.850169 0.873229 0.074263 14 1 0 -1.229828 3.920049 1.037850 15 8 0 0.431144 3.448338 -0.022552 16 16 0 1.506322 2.187510 0.269166 17 8 0 1.874577 2.175893 1.676518 18 1 0 -1.312479 3.999517 -0.773741 19 1 0 0.800523 -0.081253 0.671641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391611 0.000000 3 C 2.441632 1.414038 0.000000 4 C 2.808932 2.426422 1.403305 0.000000 5 C 2.410140 2.775132 2.420663 1.399778 0.000000 6 C 1.395130 2.410110 2.811414 2.432727 1.392252 7 H 4.149058 2.819294 2.152757 3.278032 4.470501 8 H 1.090057 2.155322 3.428214 3.898945 3.400134 9 H 2.145640 1.090191 2.173201 3.416113 3.865273 10 C 3.767703 2.472897 1.485833 2.550833 3.812033 11 C 4.303761 3.839896 2.571544 1.500542 2.458529 12 H 3.394343 3.865858 3.408811 2.158456 1.090827 13 H 2.159272 3.399370 3.900691 3.416914 2.155562 14 H 4.820296 4.500919 3.316215 2.164338 2.766813 15 O 5.186474 4.380175 2.970095 2.505376 3.746182 16 S 5.274119 4.134593 2.839876 3.155132 4.547203 17 O 5.877501 4.788691 3.611482 3.872470 5.153560 18 H 4.739568 4.421360 3.263992 2.153477 2.760507 19 H 3.996048 2.677160 2.125011 3.288978 4.416784 6 7 8 9 10 6 C 0.000000 7 H 4.827190 0.000000 8 H 2.159586 4.892486 0.000000 9 H 3.393739 2.734577 2.469260 0.000000 10 C 4.292489 1.105883 4.627552 2.660067 0.000000 11 C 3.762562 3.799660 5.393045 4.735632 3.091032 12 H 2.146535 5.386124 4.295318 4.955981 4.701758 13 H 1.089364 5.900434 2.491310 4.294043 5.381157 14 H 4.107570 4.697462 5.891124 5.430037 3.842611 15 O 4.931734 3.348633 6.256292 5.049659 2.758057 16 S 5.441430 2.377689 6.243938 4.471086 1.823302 17 O 6.025098 3.443906 6.811750 5.082860 2.671165 18 H 4.063933 4.329597 5.797607 5.337113 3.844853 19 H 4.704756 1.761261 4.713523 2.568134 1.119103 11 12 13 14 15 11 C 0.000000 12 H 2.626284 0.000000 13 H 4.613526 2.469923 0.000000 14 H 1.110617 2.636703 4.828921 0.000000 15 O 1.418308 4.038646 5.876464 2.026276 0.000000 16 S 2.765951 5.136199 6.493867 3.328526 1.682497 17 O 3.480205 5.678841 7.034655 3.617639 2.566993 18 H 1.115678 2.689005 4.796669 1.815215 1.976943 19 H 3.939801 5.347820 5.761790 4.501873 3.616125 16 17 18 19 16 S 0.000000 17 O 1.454780 0.000000 18 H 3.509511 4.414374 0.000000 19 H 2.409860 2.694082 4.817322 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 -3.015733 -0.912807 0.077170 2 6 0 -1.756575 -1.464703 -0.138500 3 6 0 -0.603615 -0.647880 -0.193144 4 6 0 -0.745747 0.738347 -0.027506 5 6 0 -2.016042 1.276195 0.210085 6 6 0 -3.144016 0.462522 0.273137 7 1 0 0.777467 -1.867134 -1.306874 8 1 0 -3.896029 -1.555026 0.106434 9 1 0 -1.665848 -2.541764 -0.280717 10 6 0 0.704826 -1.336595 -0.339285 11 6 0 0.372325 1.730969 -0.154949 12 1 0 -2.126909 2.350702 0.361896 13 1 0 -4.122776 0.899534 0.467466 14 1 0 0.477819 2.335112 0.770985 15 8 0 1.671366 1.244180 -0.450124 16 16 0 2.218188 -0.328295 -0.207008 17 8 0 2.746561 -0.458152 1.142193 18 1 0 0.180217 2.411333 -1.018046 19 1 0 0.769110 -2.144549 0.432382 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2308921 0.6933624 0.5685547 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 340.0087837951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005217 0.000793 0.000315 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723020835281E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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 0.000912058 -0.004041850 0.000513091 2 6 0.003089368 0.001561383 -0.002431618 3 6 -0.001081981 -0.002143078 0.004761776 4 6 0.008361650 -0.001491311 -0.004762307 5 6 -0.007278718 0.001601406 0.002030294 6 6 -0.003895063 0.002555155 -0.000383839 7 1 -0.001397117 -0.000038006 -0.002187432 8 1 0.000186213 0.000268848 0.000051911 9 1 0.000502003 0.000907909 0.000659454 10 6 0.001573780 -0.001721735 0.003393115 11 6 -0.000196886 0.001511348 0.002956167 12 1 -0.000254384 0.000318112 -0.000389479 13 1 0.000180351 0.000040347 -0.000048898 14 1 -0.000034689 -0.000110416 0.001001306 15 8 0.004657939 -0.006959576 -0.005323582 16 16 -0.002878313 0.009253811 -0.003725905 17 8 -0.002023619 -0.003868914 0.004230981 18 1 -0.000506909 0.000720469 0.000589094 19 1 0.000084316 0.001636096 -0.000934130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009253811 RMS 0.003037086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008212463 RMS 0.001660656 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.96D-03 DEPred=-3.00D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 4.0339D+00 1.6826D+00 Trust test= 9.87D-01 RLast= 5.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00932 0.00976 0.01156 0.01333 0.01645 Eigenvalues --- 0.01820 0.02098 0.02263 0.02308 0.02691 Eigenvalues --- 0.04494 0.05572 0.06620 0.07800 0.08085 Eigenvalues --- 0.09151 0.12251 0.12724 0.13140 0.13214 Eigenvalues --- 0.15594 0.15861 0.15999 0.16005 0.17891 Eigenvalues --- 0.20232 0.22001 0.22570 0.22920 0.24255 Eigenvalues --- 0.24582 0.25280 0.30187 0.33661 0.33685 Eigenvalues --- 0.33800 0.34087 0.36544 0.37220 0.37243 Eigenvalues --- 0.37762 0.40261 0.41407 0.43885 0.45861 Eigenvalues --- 0.47842 0.49570 0.57775 0.68287 0.72081 Eigenvalues --- 1.16339 RFO step: Lambda=-1.69168003D-03 EMin= 9.31718818D-03 Quartic linear search produced a step of 0.06924. Iteration 1 RMS(Cart)= 0.02246320 RMS(Int)= 0.00030339 Iteration 2 RMS(Cart)= 0.00034631 RMS(Int)= 0.00009078 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62976 0.00200 0.00071 0.00315 0.00386 2.63362 R2 2.63641 0.00481 -0.00166 0.00625 0.00460 2.64101 R3 2.05991 -0.00033 0.00009 -0.00070 -0.00060 2.05931 R4 2.67214 -0.00290 0.00032 -0.02084 -0.02053 2.65162 R5 2.06016 -0.00064 -0.00004 -0.00285 -0.00289 2.05727 R6 2.65186 -0.00064 0.00067 -0.00044 0.00019 2.65206 R7 2.80782 -0.00103 0.00029 -0.00012 0.00023 2.80805 R8 2.64520 0.00821 -0.00179 0.03880 0.03701 2.68221 R9 2.83561 0.00079 0.00067 0.00315 0.00374 2.83935 R10 2.63097 0.00143 0.00075 0.00128 0.00204 2.63301 R11 2.06136 0.00034 -0.00017 -0.00033 -0.00050 2.06086 R12 2.05860 -0.00018 0.00008 -0.00030 -0.00022 2.05838 R13 2.08982 0.00141 0.00029 0.00570 0.00599 2.09581 R14 3.44554 -0.00111 0.00159 -0.00615 -0.00447 3.44107 R15 2.11480 -0.00175 -0.00077 -0.00047 -0.00124 2.11355 R16 2.09876 0.00080 0.00055 0.00342 0.00396 2.10273 R17 2.68021 0.00126 -0.00016 0.00186 0.00163 2.68185 R18 2.10833 0.00009 0.00000 -0.00084 -0.00084 2.10748 R19 3.17946 -0.00610 0.00071 -0.01197 -0.01126 3.16820 R20 2.74914 0.00361 -0.00280 0.01935 0.01655 2.76568 A1 2.08970 0.00039 -0.00016 0.00540 0.00509 2.09479 A2 2.09579 -0.00021 -0.00069 -0.00530 -0.00602 2.08977 A3 2.09760 -0.00018 0.00097 0.00007 0.00102 2.09862 A4 2.11141 0.00081 0.00010 0.00265 0.00264 2.11405 A5 2.07982 0.00051 -0.00045 0.00481 0.00439 2.08421 A6 2.09185 -0.00132 0.00036 -0.00733 -0.00694 2.08491 A7 2.07542 0.00122 -0.00034 0.00462 0.00420 2.07962 A8 2.04212 -0.00117 0.00027 -0.00424 -0.00390 2.03822 A9 2.16359 -0.00001 0.00003 0.00092 0.00075 2.16434 A10 2.08462 0.00006 -0.00003 -0.00113 -0.00118 2.08344 A11 2.17483 -0.00023 -0.00004 0.00093 0.00052 2.17534 A12 2.02242 0.00020 0.00011 0.00136 0.00159 2.02401 A13 2.11573 -0.00138 0.00045 -0.00991 -0.00954 2.10620 A14 2.08788 0.00077 0.00014 0.00500 0.00518 2.09305 A15 2.07949 0.00062 -0.00057 0.00492 0.00438 2.08387 A16 2.08895 -0.00108 0.00018 -0.00213 -0.00209 2.08686 A17 2.09803 0.00058 0.00082 0.00401 0.00479 2.10282 A18 2.09618 0.00050 -0.00088 -0.00180 -0.00272 2.09347 A19 1.94579 -0.00128 0.00008 -0.00891 -0.00883 1.93696 A20 2.05720 -0.00043 -0.00019 -0.00436 -0.00464 2.05256 A21 1.89379 0.00055 0.00122 0.00360 0.00482 1.89862 A22 1.84861 0.00117 -0.00196 0.00561 0.00361 1.85222 A23 1.82676 0.00056 0.00084 0.00741 0.00826 1.83502 A24 1.87711 -0.00043 0.00016 -0.00177 -0.00158 1.87554 A25 1.93886 -0.00020 -0.00085 -0.00265 -0.00343 1.93543 A26 2.06359 -0.00078 0.00029 -0.00376 -0.00388 2.05971 A27 1.91857 0.00051 0.00062 0.00236 0.00311 1.92168 A28 1.84753 0.00035 0.00016 0.00521 0.00552 1.85305 A29 1.90667 -0.00023 -0.00015 -0.00225 -0.00242 1.90425 A30 1.77829 0.00039 -0.00003 0.00135 0.00142 1.77971 A31 2.19985 0.00034 -0.00063 -0.00733 -0.00833 2.19152 A32 1.80966 0.00114 -0.00017 0.00381 0.00347 1.81314 A33 1.89587 -0.00648 -0.00220 -0.03273 -0.03488 1.86099 A34 1.91291 0.00223 0.00259 0.01088 0.01349 1.92640 D1 -0.02565 0.00042 -0.00648 -0.00877 -0.01527 -0.04092 D2 3.13109 -0.00002 -0.00661 -0.01847 -0.02518 3.10592 D3 3.13066 0.00019 -0.01006 -0.02260 -0.03257 3.09809 D4 0.00422 -0.00025 -0.01019 -0.03230 -0.04247 -0.03825 D5 0.03454 -0.00039 0.00715 0.01726 0.02442 0.05895 D6 -3.11477 -0.00018 0.01103 0.03082 0.04195 -3.07282 D7 -3.12179 -0.00016 0.01067 0.03106 0.04174 -3.08005 D8 0.01209 0.00005 0.01456 0.04462 0.05927 0.07136 D9 -0.00139 -0.00044 0.00414 -0.00425 -0.00015 -0.00154 D10 3.07415 0.00024 0.00328 0.01657 0.01980 3.09394 D11 3.12495 0.00002 0.00426 0.00563 0.00985 3.13480 D12 -0.08270 0.00070 0.00341 0.02644 0.02980 -0.05290 D13 0.01922 0.00039 -0.00246 0.00836 0.00588 0.02510 D14 -3.06489 -0.00031 -0.00344 -0.01701 -0.02044 -3.08533 D15 -3.05141 -0.00031 -0.00154 -0.01381 -0.01543 -3.06684 D16 0.14767 -0.00100 -0.00253 -0.03918 -0.04175 0.10592 D17 1.12687 -0.00040 0.00494 0.00211 0.00705 1.13392 D18 -3.01324 -0.00026 0.00210 -0.00149 0.00063 -3.01261 D19 -0.87592 -0.00070 0.00319 -0.00405 -0.00086 -0.87678 D20 -2.08444 0.00037 0.00402 0.02422 0.02819 -2.05625 D21 0.05863 0.00051 0.00119 0.02062 0.02178 0.08041 D22 2.19596 0.00007 0.00227 0.01806 0.02029 2.21624 D23 -0.01035 -0.00031 0.00325 0.00031 0.00358 -0.00677 D24 3.11737 0.00000 0.00420 0.00086 0.00513 3.12250 D25 3.07867 0.00031 0.00414 0.02350 0.02764 3.10631 D26 -0.07680 0.00063 0.00509 0.02406 0.02919 -0.04761 D27 -2.15225 0.00080 0.00410 0.05000 0.05418 -2.09807 D28 -0.01167 0.00048 0.00380 0.05188 0.05571 0.04404 D29 2.01849 0.00087 0.00443 0.05298 0.05740 2.07589 D30 1.04498 0.00012 0.00316 0.02552 0.02875 1.07373 D31 -3.09763 -0.00019 0.00286 0.02741 0.03028 -3.06734 D32 -1.06746 0.00020 0.00349 0.02850 0.03197 -1.03550 D33 -0.01677 0.00034 -0.00557 -0.01309 -0.01860 -0.03536 D34 3.13253 0.00013 -0.00952 -0.02666 -0.03607 3.09646 D35 3.13863 0.00003 -0.00653 -0.01364 -0.02014 3.11849 D36 0.00474 -0.00018 -0.01048 -0.02721 -0.03761 -0.03287 D37 -0.31820 -0.00039 -0.00107 -0.01625 -0.01734 -0.33554 D38 1.71538 -0.00012 0.00085 -0.01632 -0.01547 1.69991 D39 1.87335 -0.00143 -0.00282 -0.02663 -0.02948 1.84387 D40 -2.37626 -0.00116 -0.00091 -0.02671 -0.02762 -2.40387 D41 -2.46398 -0.00045 -0.00269 -0.01645 -0.01916 -2.48313 D42 -0.43040 -0.00019 -0.00077 -0.01653 -0.01729 -0.44769 D43 -0.35999 -0.00013 -0.00396 -0.04934 -0.05318 -0.41317 D44 1.82594 -0.00067 -0.00476 -0.05117 -0.05590 1.77003 D45 -2.46407 -0.00064 -0.00487 -0.05123 -0.05600 -2.52007 D46 0.48636 0.00020 0.00254 0.03265 0.03515 0.52151 D47 -1.53520 0.00608 0.00400 0.06353 0.06759 -1.46761 Item Value Threshold Converged? Maximum Force 0.008212 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.079953 0.001800 NO RMS Displacement 0.022491 0.001200 NO Predicted change in Energy=-8.964488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086238 -0.351291 -0.184796 2 6 0 -1.693043 -0.364476 -0.217964 3 6 0 -0.953582 0.822820 -0.106486 4 6 0 -1.634586 2.041291 0.038821 5 6 0 -3.052598 2.043228 0.100691 6 6 0 -3.769687 0.851991 0.010637 7 1 0 0.900282 0.298073 -1.058327 8 1 0 -3.638801 -1.281597 -0.314153 9 1 0 -1.169971 -1.311760 -0.337273 10 6 0 0.526425 0.690892 -0.090895 11 6 0 -0.971599 3.388278 0.099137 12 1 0 -3.590141 2.983056 0.231446 13 1 0 -4.855069 0.862473 0.101748 14 1 0 -1.201177 3.900878 1.059694 15 8 0 0.438405 3.444537 -0.051764 16 16 0 1.503246 2.187357 0.258713 17 8 0 1.839901 2.144589 1.682361 18 1 0 -1.320384 4.025447 -0.747095 19 1 0 0.811244 -0.080491 0.667237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393651 0.000000 3 C 2.435752 1.403176 0.000000 4 C 2.807445 2.420138 1.403408 0.000000 5 C 2.411713 2.783338 2.436840 1.419363 0.000000 6 C 1.397564 2.417540 2.818691 2.444154 1.393331 7 H 4.132441 2.805445 2.148993 3.266205 4.473718 8 H 1.089738 2.153215 3.417908 3.896544 3.401498 9 H 2.148913 1.088663 2.157896 3.405916 3.871956 10 C 3.761155 2.460891 1.485957 2.551542 3.830786 11 C 4.305426 3.834605 2.573748 1.502519 2.477845 12 H 3.397801 3.873876 3.425239 2.179042 1.090562 13 H 2.164277 3.406761 3.907241 3.430027 2.154782 14 H 4.814889 4.479686 3.300867 2.165199 2.792546 15 O 5.181613 4.367983 2.968842 2.504914 3.764839 16 S 5.263535 4.117686 2.833961 3.148917 4.560862 17 O 5.829454 4.731632 3.570798 3.844991 5.142811 18 H 4.752920 4.437372 3.286600 2.157141 2.765591 19 H 3.998707 2.671270 2.128198 3.298325 4.445271 6 7 8 9 10 6 C 0.000000 7 H 4.822667 0.000000 8 H 2.162132 4.863376 0.000000 9 H 3.400203 2.719822 2.469123 0.000000 10 C 4.300330 1.109054 4.614072 2.636110 0.000000 11 C 3.777549 3.793815 5.393747 4.724422 3.091291 12 H 2.149984 5.388557 4.299687 4.962470 4.722715 13 H 1.089249 5.898168 2.499863 4.301159 5.387673 14 H 4.122315 4.677857 5.889611 5.396673 3.822626 15 O 4.942998 3.335676 6.247303 5.028991 2.755329 16 S 5.445050 2.380663 6.229163 4.443547 1.820938 17 O 5.994410 3.435677 6.763209 5.008453 2.642517 18 H 4.079714 4.349889 5.807513 5.355030 3.867887 19 H 4.720760 1.768844 4.712609 2.539739 1.118445 11 12 13 14 15 11 C 0.000000 12 H 2.653012 0.000000 13 H 4.632605 2.472597 0.000000 14 H 1.112714 2.689896 4.847731 0.000000 15 O 1.419172 4.064770 5.891645 2.032686 0.000000 16 S 2.755456 5.155238 6.496778 3.300247 1.676539 17 O 3.458019 5.682741 6.997484 3.566570 2.580939 18 H 1.115233 2.682520 4.818602 1.814997 1.978454 19 H 3.941272 5.380281 5.772007 4.478299 3.616876 16 17 18 19 16 S 0.000000 17 O 1.463537 0.000000 18 H 3.516121 4.407640 0.000000 19 H 2.406012 2.653223 4.837654 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 -3.003086 -0.920702 0.067134 2 6 0 -1.736021 -1.464182 -0.136433 3 6 0 -0.596208 -0.647448 -0.188128 4 6 0 -0.741583 0.739799 -0.033321 5 6 0 -2.031702 1.282585 0.202406 6 6 0 -3.149573 0.453862 0.272805 7 1 0 0.774840 -1.847265 -1.327795 8 1 0 -3.877332 -1.571242 0.062722 9 1 0 -1.629699 -2.540306 -0.262284 10 6 0 0.712356 -1.333376 -0.346972 11 6 0 0.381292 1.732876 -0.135845 12 1 0 -2.152526 2.357429 0.341823 13 1 0 -4.127695 0.878017 0.496040 14 1 0 0.495169 2.302449 0.813235 15 8 0 1.673821 1.246183 -0.462264 16 16 0 2.218598 -0.319262 -0.210510 17 8 0 2.705473 -0.474985 1.160856 18 1 0 0.185989 2.447650 -0.969330 19 1 0 0.786479 -2.148600 0.415154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2188135 0.6964207 0.5708788 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 340.0696616698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002346 0.001196 -0.000730 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.731552632609E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 0.001496684 -0.003294840 -0.000158236 2 6 -0.005009688 -0.005345978 -0.002562164 3 6 0.001900496 0.008252995 0.004774760 4 6 -0.007047229 -0.000025436 -0.002756331 5 6 0.009083673 -0.001130946 0.001065145 6 6 -0.000182320 0.003812603 0.000131794 7 1 -0.001412671 -0.000015353 -0.000673105 8 1 -0.000228098 0.000186729 0.001340879 9 1 -0.000067489 -0.000814590 -0.000198445 10 6 0.002085025 -0.001303837 0.000178775 11 6 -0.002842360 0.000266945 0.003465884 12 1 0.001293658 -0.000365569 -0.000118610 13 1 0.000259071 -0.000306978 -0.001390058 14 1 0.000325697 -0.000705506 0.000132724 15 8 0.003159852 -0.006298688 -0.005423931 16 16 -0.000257171 0.006780778 0.004486064 17 8 -0.002471862 -0.001669004 -0.001898754 18 1 -0.000199575 0.000556588 0.000559173 19 1 0.000114307 0.001420086 -0.000955564 ------------------------------------------------------------------- Cartesian Forces: Max 0.009083673 RMS 0.003025713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010149704 RMS 0.001663065 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.53D-04 DEPred=-8.96D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 4.0339D+00 7.1167D-01 Trust test= 9.52D-01 RLast= 2.37D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.00933 0.01094 0.01337 0.01640 Eigenvalues --- 0.01842 0.02082 0.02235 0.02267 0.02632 Eigenvalues --- 0.03971 0.05324 0.06624 0.07784 0.08103 Eigenvalues --- 0.08882 0.12093 0.12699 0.13052 0.13178 Eigenvalues --- 0.15326 0.15861 0.16000 0.16009 0.17617 Eigenvalues --- 0.21976 0.22031 0.22810 0.23791 0.24400 Eigenvalues --- 0.24607 0.29647 0.33268 0.33685 0.33758 Eigenvalues --- 0.33987 0.36005 0.37161 0.37238 0.37511 Eigenvalues --- 0.38379 0.39922 0.43045 0.45044 0.46661 Eigenvalues --- 0.48123 0.50132 0.57327 0.71180 0.73825 Eigenvalues --- 1.15623 RFO step: Lambda=-1.63558299D-03 EMin= 7.78308866D-03 Quartic linear search produced a step of 0.00276. Iteration 1 RMS(Cart)= 0.02457502 RMS(Int)= 0.00049926 Iteration 2 RMS(Cart)= 0.00054152 RMS(Int)= 0.00016507 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00016507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63362 -0.00155 0.00001 0.00045 0.00050 2.63412 R2 2.64101 0.00195 0.00001 0.01146 0.01151 2.65252 R3 2.05931 -0.00020 0.00000 -0.00090 -0.00090 2.05840 R4 2.65162 0.00774 -0.00006 0.02896 0.02890 2.68052 R5 2.05727 0.00070 -0.00001 -0.00048 -0.00048 2.05679 R6 2.65206 -0.00235 0.00000 -0.00390 -0.00392 2.64813 R7 2.80805 0.00050 0.00000 0.00275 0.00289 2.81095 R8 2.68221 -0.01015 0.00010 -0.01349 -0.01342 2.66879 R9 2.83935 -0.00213 0.00001 -0.00149 -0.00161 2.83773 R10 2.63301 -0.00070 0.00001 0.00148 0.00148 2.63450 R11 2.06086 -0.00097 0.00000 -0.00274 -0.00274 2.05813 R12 2.05838 -0.00038 0.00000 -0.00101 -0.00101 2.05737 R13 2.09581 0.00012 0.00002 0.00607 0.00608 2.10189 R14 3.44107 0.00021 -0.00001 -0.00858 -0.00845 3.43262 R15 2.11355 -0.00160 0.00000 -0.00155 -0.00155 2.11200 R16 2.10273 -0.00028 0.00001 0.00241 0.00242 2.10515 R17 2.68185 0.00093 0.00000 0.00325 0.00310 2.68494 R18 2.10748 -0.00004 0.00000 -0.00109 -0.00109 2.10640 R19 3.16820 -0.00474 -0.00003 -0.01790 -0.01797 3.15022 R20 2.76568 -0.00237 0.00005 0.01954 0.01958 2.78527 A1 2.09479 -0.00186 0.00001 -0.00265 -0.00260 2.09219 A2 2.08977 0.00136 -0.00002 0.00130 0.00124 2.09102 A3 2.09862 0.00050 0.00000 0.00132 0.00128 2.09990 A4 2.11405 -0.00161 0.00001 -0.00758 -0.00759 2.10646 A5 2.08421 0.00034 0.00001 0.00689 0.00688 2.09109 A6 2.08491 0.00128 -0.00002 0.00074 0.00070 2.08561 A7 2.07962 -0.00032 0.00001 0.00114 0.00109 2.08071 A8 2.03822 0.00078 -0.00001 0.00022 0.00025 2.03847 A9 2.16434 -0.00044 0.00000 -0.00016 -0.00050 2.16385 A10 2.08344 0.00106 0.00000 0.00363 0.00367 2.08712 A11 2.17534 0.00085 0.00000 0.00242 0.00182 2.17716 A12 2.02401 -0.00191 0.00000 -0.00531 -0.00510 2.01891 A13 2.10620 0.00207 -0.00003 0.00169 0.00159 2.10779 A14 2.09305 -0.00200 0.00001 -0.00649 -0.00646 2.08659 A15 2.08387 -0.00007 0.00001 0.00490 0.00493 2.08880 A16 2.08686 0.00068 -0.00001 0.00379 0.00378 2.09064 A17 2.10282 -0.00082 0.00001 -0.00200 -0.00201 2.10081 A18 2.09347 0.00013 -0.00001 -0.00186 -0.00188 2.09159 A19 1.93696 -0.00077 -0.00002 -0.01262 -0.01259 1.92438 A20 2.05256 -0.00050 -0.00001 -0.00673 -0.00685 2.04571 A21 1.89862 0.00036 0.00001 0.00319 0.00320 1.90182 A22 1.85222 0.00114 0.00001 0.01385 0.01379 1.86602 A23 1.83502 0.00026 0.00002 0.00886 0.00887 1.84389 A24 1.87554 -0.00040 0.00000 -0.00453 -0.00446 1.87108 A25 1.93543 0.00016 -0.00001 -0.00124 -0.00114 1.93429 A26 2.05971 -0.00077 -0.00001 -0.01014 -0.01091 2.04880 A27 1.92168 0.00024 0.00001 0.00403 0.00430 1.92599 A28 1.85305 0.00022 0.00002 0.00813 0.00838 1.86143 A29 1.90425 -0.00009 -0.00001 -0.00193 -0.00199 1.90226 A30 1.77971 0.00027 0.00000 0.00164 0.00188 1.78159 A31 2.19152 0.00068 -0.00002 -0.00967 -0.01058 2.18094 A32 1.81314 -0.00017 0.00001 0.00034 -0.00013 1.81301 A33 1.86099 -0.00275 -0.00010 -0.03612 -0.03609 1.82491 A34 1.92640 0.00120 0.00004 0.01209 0.01211 1.93851 D1 -0.04092 0.00065 -0.00004 0.00708 0.00703 -0.03389 D2 3.10592 0.00035 -0.00007 -0.00511 -0.00519 3.10073 D3 3.09809 0.00059 -0.00009 -0.00368 -0.00379 3.09430 D4 -0.03825 0.00029 -0.00012 -0.01587 -0.01601 -0.05426 D5 0.05895 -0.00074 0.00007 -0.00356 -0.00353 0.05542 D6 -3.07282 -0.00080 0.00012 0.00512 0.00521 -3.06761 D7 -3.08005 -0.00068 0.00012 0.00726 0.00735 -3.07270 D8 0.07136 -0.00074 0.00016 0.01594 0.01609 0.08745 D9 -0.00154 -0.00030 0.00000 -0.01071 -0.01069 -0.01223 D10 3.09394 0.00014 0.00005 0.01674 0.01682 3.11076 D11 3.13480 0.00001 0.00003 0.00151 0.00151 3.13631 D12 -0.05290 0.00044 0.00008 0.02895 0.02902 -0.02388 D13 0.02510 0.00021 0.00002 0.01132 0.01133 0.03643 D14 -3.08533 -0.00006 -0.00006 -0.01836 -0.01857 -3.10390 D15 -3.06684 -0.00029 -0.00004 -0.01826 -0.01831 -3.08514 D16 0.10592 -0.00056 -0.00012 -0.04793 -0.04820 0.05771 D17 1.13392 -0.00045 0.00002 -0.00610 -0.00614 1.12778 D18 -3.01261 0.00006 0.00000 -0.00324 -0.00334 -3.01595 D19 -0.87678 -0.00055 0.00000 -0.01163 -0.01167 -0.88845 D20 -2.05625 0.00001 0.00008 0.02285 0.02286 -2.03339 D21 0.08041 0.00052 0.00006 0.02571 0.02566 0.10607 D22 2.21624 -0.00009 0.00006 0.01732 0.01733 2.23357 D23 -0.00677 -0.00035 0.00001 -0.00829 -0.00827 -0.01504 D24 3.12250 0.00006 0.00001 0.00136 0.00133 3.12383 D25 3.10631 -0.00006 0.00008 0.01898 0.01909 3.12540 D26 -0.04761 0.00035 0.00008 0.02863 0.02870 -0.01891 D27 -2.09807 0.00051 0.00015 0.07118 0.07145 -2.02662 D28 0.04404 0.00034 0.00015 0.07328 0.07338 0.11743 D29 2.07589 0.00037 0.00016 0.07173 0.07184 2.14773 D30 1.07373 0.00021 0.00008 0.04228 0.04246 1.11619 D31 -3.06734 0.00004 0.00008 0.04438 0.04440 -3.02295 D32 -1.03550 0.00006 0.00009 0.04283 0.04285 -0.99265 D33 -0.03536 0.00055 -0.00005 0.00425 0.00419 -0.03118 D34 3.09646 0.00060 -0.00010 -0.00439 -0.00451 3.09196 D35 3.11849 0.00016 -0.00006 -0.00527 -0.00535 3.11314 D36 -0.03287 0.00021 -0.00010 -0.01391 -0.01404 -0.04691 D37 -0.33554 -0.00064 -0.00005 -0.02832 -0.02837 -0.36391 D38 1.69991 -0.00054 -0.00004 -0.02993 -0.02989 1.67001 D39 1.84387 -0.00107 -0.00008 -0.03840 -0.03859 1.80528 D40 -2.40387 -0.00097 -0.00008 -0.04001 -0.04011 -2.44398 D41 -2.48313 -0.00043 -0.00005 -0.02400 -0.02412 -2.50726 D42 -0.44769 -0.00033 -0.00005 -0.02561 -0.02565 -0.47334 D43 -0.41317 -0.00099 -0.00015 -0.08262 -0.08250 -0.49567 D44 1.77003 -0.00115 -0.00015 -0.08473 -0.08486 1.68517 D45 -2.52007 -0.00106 -0.00015 -0.08323 -0.08320 -2.60327 D46 0.52151 0.00098 0.00010 0.06081 0.06087 0.58238 D47 -1.46761 0.00372 0.00019 0.09699 0.09732 -1.37030 Item Value Threshold Converged? Maximum Force 0.010150 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.102777 0.001800 NO RMS Displacement 0.024656 0.001200 NO Predicted change in Energy=-8.751010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086476 -0.358656 -0.178117 2 6 0 -1.693001 -0.379336 -0.206456 3 6 0 -0.948667 0.823065 -0.095738 4 6 0 -1.630846 2.040836 0.028344 5 6 0 -3.041933 2.046836 0.085612 6 6 0 -3.764131 0.857284 0.002206 7 1 0 0.886434 0.302005 -1.073716 8 1 0 -3.644491 -1.284977 -0.308629 9 1 0 -1.167878 -1.327259 -0.308020 10 6 0 0.533439 0.696644 -0.095551 11 6 0 -0.970769 3.387350 0.107054 12 1 0 -3.570948 2.992087 0.198799 13 1 0 -4.848791 0.874464 0.094516 14 1 0 -1.169415 3.868875 1.091767 15 8 0 0.434593 3.439149 -0.095369 16 16 0 1.495186 2.199225 0.246262 17 8 0 1.785514 2.132937 1.689765 18 1 0 -1.347936 4.051984 -0.704405 19 1 0 0.832744 -0.067216 0.663406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393917 0.000000 3 C 2.444070 1.418471 0.000000 4 C 2.814079 2.432329 1.401331 0.000000 5 C 2.420315 2.791277 2.431515 1.412261 0.000000 6 C 1.403653 2.421229 2.817375 2.439751 1.394116 7 H 4.125843 2.805325 2.143721 3.251887 4.452027 8 H 1.089259 2.153820 3.428794 3.902479 3.408735 9 H 2.153157 1.088406 2.171868 3.416364 3.879632 10 C 3.771506 2.475291 1.487488 2.550751 3.826111 11 C 4.311623 3.848094 2.572386 1.501665 2.467216 12 H 3.406502 3.880387 3.415811 2.167470 1.089113 13 H 2.168102 3.409048 3.905100 3.423444 2.153896 14 H 4.812457 4.472898 3.276562 2.164605 2.799732 15 O 5.179584 4.372622 2.959274 2.497323 3.749336 16 S 5.264454 4.125344 2.825455 3.137619 4.542519 17 O 5.782153 4.691187 3.518455 3.800041 5.087727 18 H 4.770036 4.472540 3.309956 2.159092 2.741235 19 H 4.019127 2.689511 2.131273 3.304007 4.451537 6 7 8 9 10 6 C 0.000000 7 H 4.805591 0.000000 8 H 2.167998 4.861394 0.000000 9 H 3.407198 2.731481 2.476974 0.000000 10 C 4.301683 1.112273 4.628966 2.652510 0.000000 11 C 3.770291 3.789825 5.399279 4.736948 3.089270 12 H 2.152522 5.359486 4.307687 4.968738 4.711867 13 H 1.088716 5.880925 2.505204 4.307985 5.388520 14 H 4.121817 4.651709 5.886365 5.381377 3.791107 15 O 4.929993 3.317076 6.245140 5.033069 2.744286 16 S 5.433303 2.390056 6.234088 4.453676 1.816465 17 O 5.939167 3.434746 6.720168 4.968564 2.611126 18 H 4.067359 4.380770 5.823569 5.396832 3.894687 19 H 4.735309 1.776738 4.740615 2.556143 1.117623 11 12 13 14 15 11 C 0.000000 12 H 2.631649 0.000000 13 H 4.621017 2.475497 0.000000 14 H 1.113996 2.708045 4.847557 0.000000 15 O 1.420810 4.041133 5.876037 2.041274 0.000000 16 S 2.740794 5.128020 6.482596 3.256180 1.667027 17 O 3.416961 5.626082 6.938485 3.478892 2.591887 18 H 1.114657 2.623154 4.794882 1.814286 1.980884 19 H 3.936523 5.382165 5.787075 4.436773 3.609551 16 17 18 19 16 S 0.000000 17 O 1.473901 0.000000 18 H 3.524177 4.385578 0.000000 19 H 2.397831 2.608036 4.857374 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 -3.005071 -0.915996 0.064894 2 6 0 -1.741895 -1.470845 -0.133933 3 6 0 -0.588178 -0.646874 -0.179396 4 6 0 -0.731893 0.739727 -0.036520 5 6 0 -2.012892 1.287833 0.193918 6 6 0 -3.137802 0.467248 0.263041 7 1 0 0.761124 -1.834642 -1.347357 8 1 0 -3.885848 -1.556761 0.053211 9 1 0 -1.636083 -2.547929 -0.249355 10 6 0 0.719642 -1.333375 -0.355307 11 6 0 0.395329 1.729088 -0.110911 12 1 0 -2.121724 2.363961 0.321479 13 1 0 -4.111206 0.900223 0.487363 14 1 0 0.529023 2.251232 0.864013 15 8 0 1.673636 1.236355 -0.487536 16 16 0 2.217570 -0.315583 -0.214401 17 8 0 2.651520 -0.486551 1.183756 18 1 0 0.194554 2.486608 -0.903573 19 1 0 0.804355 -2.152628 0.400159 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2081984 0.7014880 0.5750116 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 340.3552551564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000964 0.001114 0.001572 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741541196023E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002979843 0.001424883 -0.000432240 2 6 -0.001135311 0.005859869 -0.000029467 3 6 -0.002894521 -0.002593182 0.001419193 4 6 -0.000771018 -0.001702555 -0.001011922 5 6 0.001404408 -0.004202499 0.000024623 6 6 0.002228346 0.001460174 0.000415015 7 1 -0.001045985 0.000348985 0.001028289 8 1 -0.000378202 0.000420572 0.001750823 9 1 -0.000156685 0.000252269 -0.000439228 10 6 -0.001144533 -0.003100673 -0.003132955 11 6 -0.001720764 0.001306081 0.003673930 12 1 -0.000230413 -0.000014990 0.000313817 13 1 0.000162584 -0.000527912 -0.001720614 14 1 0.000766204 -0.000981167 -0.000442598 15 8 0.001038093 -0.003789233 -0.005618745 16 16 0.003007576 0.003578484 0.013455391 17 8 -0.002423727 0.000897013 -0.008628114 18 1 0.000319954 0.000594160 0.000424883 19 1 -0.000005848 0.000769722 -0.001050079 ------------------------------------------------------------------- Cartesian Forces: Max 0.013455391 RMS 0.002897757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008967931 RMS 0.001443456 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -9.99D-04 DEPred=-8.75D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 4.0339D+00 8.1729D-01 Trust test= 1.14D+00 RLast= 2.72D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00932 0.01090 0.01343 0.01633 Eigenvalues --- 0.01819 0.01908 0.02164 0.02264 0.02579 Eigenvalues --- 0.03588 0.05317 0.06679 0.07851 0.08143 Eigenvalues --- 0.09553 0.12118 0.12662 0.12973 0.13116 Eigenvalues --- 0.15682 0.15999 0.16010 0.16105 0.21315 Eigenvalues --- 0.21980 0.22524 0.22646 0.24338 0.24593 Eigenvalues --- 0.26593 0.31197 0.33306 0.33684 0.33774 Eigenvalues --- 0.34107 0.36319 0.37192 0.37242 0.38019 Eigenvalues --- 0.38989 0.41524 0.44447 0.46276 0.47400 Eigenvalues --- 0.48682 0.50164 0.56961 0.70599 0.81942 Eigenvalues --- 1.14967 RFO step: Lambda=-1.54658645D-03 EMin= 4.35229900D-03 Quartic linear search produced a step of 0.27698. Iteration 1 RMS(Cart)= 0.03751186 RMS(Int)= 0.00144890 Iteration 2 RMS(Cart)= 0.00155090 RMS(Int)= 0.00054975 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00054975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63412 -0.00383 0.00014 -0.00180 -0.00158 2.63254 R2 2.65252 -0.00316 0.00319 0.00311 0.00641 2.65893 R3 2.05840 -0.00037 -0.00025 -0.00221 -0.00246 2.05594 R4 2.68052 -0.00567 0.00801 -0.01952 -0.01154 2.66898 R5 2.05679 -0.00025 -0.00013 -0.00147 -0.00161 2.05518 R6 2.64813 -0.00265 -0.00109 -0.00497 -0.00604 2.64210 R7 2.81095 -0.00083 0.00080 0.00128 0.00259 2.81354 R8 2.66879 -0.00235 -0.00372 0.01167 0.00787 2.67666 R9 2.83773 -0.00029 -0.00045 0.00114 0.00034 2.83808 R10 2.63450 -0.00380 0.00041 -0.00248 -0.00203 2.63246 R11 2.05813 0.00013 -0.00076 -0.00001 -0.00077 2.05736 R12 2.05737 -0.00032 -0.00028 -0.00184 -0.00212 2.05526 R13 2.10189 -0.00136 0.00169 0.00224 0.00393 2.10582 R14 3.43262 0.00259 -0.00234 0.00125 -0.00073 3.43189 R15 2.11200 -0.00124 -0.00043 -0.00663 -0.00706 2.10494 R16 2.10515 -0.00095 0.00067 0.00054 0.00122 2.10636 R17 2.68494 0.00065 0.00086 0.00379 0.00411 2.68905 R18 2.10640 -0.00006 -0.00030 -0.00068 -0.00098 2.10542 R19 3.15022 -0.00192 -0.00498 -0.01392 -0.01910 3.13113 R20 2.78527 -0.00897 0.00542 -0.01258 -0.00715 2.77812 A1 2.09219 0.00000 -0.00072 0.00019 -0.00049 2.09170 A2 2.09102 0.00070 0.00034 0.00337 0.00366 2.09468 A3 2.09990 -0.00070 0.00035 -0.00364 -0.00333 2.09656 A4 2.10646 0.00102 -0.00210 0.00597 0.00371 2.11017 A5 2.09109 -0.00054 0.00191 -0.00020 0.00168 2.09277 A6 2.08561 -0.00048 0.00019 -0.00587 -0.00570 2.07991 A7 2.08071 -0.00025 0.00030 0.00089 0.00110 2.08181 A8 2.03847 -0.00039 0.00007 -0.00261 -0.00217 2.03630 A9 2.16385 0.00064 -0.00014 0.00206 0.00119 2.16504 A10 2.08712 -0.00050 0.00102 -0.00122 0.00008 2.08720 A11 2.17716 0.00016 0.00050 -0.00090 -0.00204 2.17512 A12 2.01891 0.00034 -0.00141 0.00214 0.00153 2.02044 A13 2.10779 0.00034 0.00044 -0.00082 -0.00068 2.10710 A14 2.08659 0.00004 -0.00179 0.00084 -0.00095 2.08564 A15 2.08880 -0.00038 0.00137 0.00003 0.00140 2.09020 A16 2.09064 -0.00059 0.00105 -0.00424 -0.00321 2.08744 A17 2.10081 -0.00043 -0.00056 -0.00154 -0.00211 2.09870 A18 2.09159 0.00102 -0.00052 0.00568 0.00514 2.09672 A19 1.92438 0.00006 -0.00349 -0.01103 -0.01444 1.90994 A20 2.04571 -0.00041 -0.00190 -0.00821 -0.01048 2.03523 A21 1.90182 -0.00011 0.00089 0.00303 0.00405 1.90587 A22 1.86602 0.00062 0.00382 0.01455 0.01827 1.88429 A23 1.84389 -0.00008 0.00246 0.00803 0.01045 1.85434 A24 1.87108 -0.00004 -0.00124 -0.00445 -0.00546 1.86562 A25 1.93429 0.00061 -0.00031 0.00215 0.00220 1.93649 A26 2.04880 -0.00055 -0.00302 -0.01799 -0.02344 2.02536 A27 1.92599 0.00019 0.00119 0.00977 0.01171 1.93769 A28 1.86143 -0.00008 0.00232 0.00827 0.01120 1.87263 A29 1.90226 0.00000 -0.00055 0.00022 -0.00052 1.90174 A30 1.78159 -0.00022 0.00052 -0.00200 -0.00052 1.78107 A31 2.18094 0.00042 -0.00293 -0.01369 -0.01997 2.16097 A32 1.81301 -0.00112 -0.00004 -0.01059 -0.01245 1.80056 A33 1.82491 0.00121 -0.01000 -0.02026 -0.02985 1.79506 A34 1.93851 0.00006 0.00335 0.01643 0.01978 1.95829 D1 -0.03389 0.00042 0.00195 0.01607 0.01804 -0.01585 D2 3.10073 0.00034 -0.00144 -0.00153 -0.00293 3.09780 D3 3.09430 0.00060 -0.00105 0.00886 0.00778 3.10209 D4 -0.05426 0.00053 -0.00444 -0.00873 -0.01318 -0.06745 D5 0.05542 -0.00062 -0.00098 -0.02190 -0.02293 0.03249 D6 -3.06761 -0.00082 0.00144 -0.01550 -0.01409 -3.08170 D7 -3.07270 -0.00082 0.00204 -0.01472 -0.01272 -3.08542 D8 0.08745 -0.00102 0.00446 -0.00832 -0.00388 0.08357 D9 -0.01223 -0.00007 -0.00296 -0.00668 -0.00955 -0.02179 D10 3.11076 -0.00004 0.00466 0.01293 0.01777 3.12852 D11 3.13631 0.00000 0.00042 0.01084 0.01123 -3.13564 D12 -0.02388 0.00003 0.00804 0.03046 0.03855 0.01467 D13 0.03643 -0.00012 0.00314 0.00280 0.00580 0.04223 D14 -3.10390 0.00006 -0.00514 -0.02278 -0.02818 -3.13208 D15 -3.08514 -0.00013 -0.00507 -0.01826 -0.02363 -3.10877 D16 0.05771 0.00004 -0.01335 -0.04384 -0.05760 0.00011 D17 1.12778 -0.00026 -0.00170 -0.00182 -0.00365 1.12414 D18 -3.01595 0.00032 -0.00092 0.00236 0.00109 -3.01486 D19 -0.88845 -0.00013 -0.00323 -0.00706 -0.01043 -0.89888 D20 -2.03339 -0.00024 0.00633 0.01881 0.02511 -2.00828 D21 0.10607 0.00034 0.00711 0.02299 0.02984 0.13591 D22 2.23357 -0.00011 0.00480 0.01357 0.01832 2.25189 D23 -0.01504 -0.00007 -0.00229 -0.00859 -0.01083 -0.02587 D24 3.12383 0.00014 0.00037 0.01506 0.01538 3.13922 D25 3.12540 -0.00023 0.00529 0.01473 0.02021 -3.13758 D26 -0.01891 -0.00002 0.00795 0.03838 0.04642 0.02751 D27 -2.02662 0.00031 0.01979 0.09079 0.11089 -1.91573 D28 0.11743 0.00029 0.02033 0.08984 0.10978 0.22721 D29 2.14773 -0.00022 0.01990 0.08260 0.10220 2.24992 D30 1.11619 0.00048 0.01176 0.06610 0.07809 1.19428 D31 -3.02295 0.00046 0.01230 0.06516 0.07698 -2.94597 D32 -0.99265 -0.00005 0.01187 0.05792 0.06939 -0.92326 D33 -0.03118 0.00045 0.00116 0.01823 0.01940 -0.01178 D34 3.09196 0.00063 -0.00125 0.01179 0.01049 3.10245 D35 3.11314 0.00024 -0.00148 -0.00545 -0.00688 3.10626 D36 -0.04691 0.00042 -0.00389 -0.01190 -0.01579 -0.06270 D37 -0.36391 -0.00099 -0.00786 -0.04292 -0.05048 -0.41439 D38 1.67001 -0.00090 -0.00828 -0.03728 -0.04529 1.62472 D39 1.80528 -0.00069 -0.01069 -0.05147 -0.06223 1.74305 D40 -2.44398 -0.00060 -0.01111 -0.04583 -0.05704 -2.50103 D41 -2.50726 -0.00052 -0.00668 -0.03757 -0.04423 -2.55149 D42 -0.47334 -0.00043 -0.00710 -0.03193 -0.03904 -0.51238 D43 -0.49567 -0.00178 -0.02285 -0.12492 -0.14704 -0.64271 D44 1.68517 -0.00144 -0.02351 -0.12816 -0.15177 1.53340 D45 -2.60327 -0.00156 -0.02305 -0.12571 -0.14840 -2.75167 D46 0.58238 0.00177 0.01686 0.10014 0.11667 0.69905 D47 -1.37030 0.00093 0.02696 0.12200 0.14936 -1.22094 Item Value Threshold Converged? Maximum Force 0.008968 0.000450 NO RMS Force 0.001443 0.000300 NO Maximum Displacement 0.144366 0.001800 NO RMS Displacement 0.037796 0.001200 NO Predicted change in Energy=-9.131560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.079666 -0.359549 -0.165473 2 6 0 -1.686863 -0.374407 -0.189096 3 6 0 -0.946764 0.823928 -0.084158 4 6 0 -1.627127 2.041035 0.018526 5 6 0 -3.042682 2.048994 0.067544 6 6 0 -3.764501 0.860503 -0.016293 7 1 0 0.862424 0.300510 -1.091755 8 1 0 -3.635930 -1.286961 -0.284339 9 1 0 -1.155858 -1.320616 -0.263250 10 6 0 0.536569 0.697101 -0.102658 11 6 0 -0.962759 3.383817 0.123862 12 1 0 -3.570910 2.997413 0.149752 13 1 0 -4.849406 0.874143 0.058946 14 1 0 -1.096606 3.815934 1.142577 15 8 0 0.429114 3.417038 -0.170203 16 16 0 1.486419 2.207568 0.235596 17 8 0 1.714402 2.132483 1.685984 18 1 0 -1.376321 4.094425 -0.628010 19 1 0 0.849093 -0.058061 0.654178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393082 0.000000 3 C 2.440594 1.412361 0.000000 4 C 2.811854 2.425084 1.398137 0.000000 5 C 2.420071 2.788724 2.432422 1.416426 0.000000 6 C 1.407047 2.423106 2.818791 2.441973 1.393040 7 H 4.102895 2.787323 2.135972 3.234194 4.432947 8 H 1.087958 2.154226 3.424549 3.899047 3.406517 9 H 2.152730 1.087555 2.162143 3.406199 3.876055 10 C 3.767971 2.469666 1.488859 2.549985 3.829833 11 C 4.310196 3.840119 2.568377 1.501847 2.472045 12 H 3.407327 3.877321 3.415391 2.170293 1.088706 13 H 2.168949 3.409117 3.905587 3.427295 2.155133 14 H 4.803975 4.436295 3.237195 2.166843 2.839892 15 O 5.155013 4.341978 2.936778 2.481357 3.739176 16 S 5.253577 4.112989 2.817282 3.125543 4.534991 17 O 5.711498 4.622665 3.453625 3.735586 5.025552 18 H 4.790950 4.501060 3.343119 2.167331 2.728432 19 H 4.024658 2.691145 2.132639 3.307858 4.464274 6 7 8 9 10 6 C 0.000000 7 H 4.783162 0.000000 8 H 2.167944 4.838096 0.000000 9 H 3.409294 2.718075 2.480390 0.000000 10 C 4.305039 1.114351 4.623771 2.638424 0.000000 11 C 3.773130 3.783622 5.397095 4.724281 3.085083 12 H 2.152076 5.335641 4.306799 4.964717 4.714502 13 H 1.087596 5.854755 2.502146 4.308488 5.391306 14 H 4.146711 4.603068 5.875695 5.325786 3.734299 15 O 4.913854 3.278683 6.218136 4.996615 2.722897 16 S 5.426803 2.405847 6.222581 4.436052 1.816079 17 O 5.876569 3.434796 6.648370 4.895079 2.578150 18 H 4.066430 4.429540 5.846645 5.431788 3.934075 19 H 4.751688 1.782423 4.744096 2.540778 1.113886 11 12 13 14 15 11 C 0.000000 12 H 2.636746 0.000000 13 H 4.626953 2.480135 0.000000 14 H 1.114639 2.788881 4.889979 0.000000 15 O 1.422985 4.034680 5.863582 2.051908 0.000000 16 S 2.719286 5.119355 6.477028 3.175133 1.656921 17 O 3.342642 5.571592 6.878535 3.321305 2.597592 18 H 1.114140 2.573824 4.785859 1.814049 1.981926 19 H 3.925630 5.396925 5.804843 4.362581 3.596151 16 17 18 19 16 S 0.000000 17 O 1.470116 0.000000 18 H 3.535721 4.330861 0.000000 19 H 2.390495 2.571355 4.882582 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 -2.993727 -0.914397 0.064724 2 6 0 -1.728997 -1.465485 -0.128762 3 6 0 -0.579128 -0.646343 -0.168422 4 6 0 -0.721147 0.738343 -0.037035 5 6 0 -2.006021 1.291681 0.184724 6 6 0 -3.132654 0.474426 0.242630 7 1 0 0.743258 -1.820810 -1.366045 8 1 0 -3.873434 -1.554470 0.056063 9 1 0 -1.615953 -2.542812 -0.225533 10 6 0 0.726110 -1.335696 -0.362976 11 6 0 0.414919 1.719963 -0.073405 12 1 0 -2.114630 2.369922 0.289043 13 1 0 -4.109610 0.905221 0.449605 14 1 0 0.590809 2.163552 0.933924 15 8 0 1.662040 1.215364 -0.537039 16 16 0 2.217815 -0.311096 -0.210820 17 8 0 2.586233 -0.477883 1.202577 18 1 0 0.211418 2.540050 -0.799594 19 1 0 0.820790 -2.157923 0.382491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2119895 0.7084768 0.5814948 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 341.0821081919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000246 0.001398 0.000666 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752880502159E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.001246305 0.003925404 -0.001371245 2 6 -0.003988809 0.000606765 0.001667673 3 6 0.000879004 0.000334613 -0.000647997 4 6 -0.006060482 0.001352097 0.001993942 5 6 0.004154299 -0.003740636 -0.002674797 6 6 0.004297917 -0.000922273 0.001443660 7 1 -0.000095885 0.000953621 0.002379780 8 1 -0.000468546 -0.000110676 0.001694534 9 1 -0.000327473 -0.000893348 -0.001131423 10 6 -0.002488569 -0.003047292 -0.006064581 11 6 -0.001247037 0.001226812 0.003064341 12 1 -0.000111368 -0.000003848 0.001093727 13 1 -0.000129047 -0.000332935 -0.001639531 14 1 0.000688613 -0.001253886 -0.001074778 15 8 -0.001431226 0.000111408 -0.005056415 16 16 0.004284368 -0.000948641 0.009645010 17 8 0.000015570 0.003295024 -0.003371657 18 1 0.000428818 0.000137948 0.000507168 19 1 0.000353548 -0.000690158 -0.000457411 ------------------------------------------------------------------- Cartesian Forces: Max 0.009645010 RMS 0.002611591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005463228 RMS 0.001418447 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.13D-03 DEPred=-9.13D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 4.0339D+00 1.2997D+00 Trust test= 1.24D+00 RLast= 4.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00930 0.01081 0.01351 0.01546 Eigenvalues --- 0.01657 0.01865 0.02153 0.02266 0.02741 Eigenvalues --- 0.03525 0.05416 0.06791 0.07843 0.08192 Eigenvalues --- 0.09588 0.12106 0.12539 0.12971 0.13082 Eigenvalues --- 0.15695 0.15996 0.16007 0.16027 0.20466 Eigenvalues --- 0.21987 0.22211 0.22418 0.24303 0.24583 Eigenvalues --- 0.25985 0.30725 0.33375 0.33685 0.33820 Eigenvalues --- 0.34107 0.36791 0.37223 0.37374 0.38007 Eigenvalues --- 0.39354 0.41399 0.44285 0.46407 0.47750 Eigenvalues --- 0.49220 0.54287 0.58549 0.74442 0.74838 Eigenvalues --- 1.14093 RFO step: Lambda=-1.07957259D-03 EMin= 3.50590473D-03 Quartic linear search produced a step of 0.51911. Iteration 1 RMS(Cart)= 0.03439294 RMS(Int)= 0.00163049 Iteration 2 RMS(Cart)= 0.00155935 RMS(Int)= 0.00080398 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00080397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 -0.00358 -0.00082 -0.00387 -0.00456 2.62799 R2 2.65893 -0.00498 0.00333 -0.00607 -0.00254 2.65639 R3 2.05594 0.00015 -0.00128 0.00039 -0.00088 2.05506 R4 2.66898 0.00086 -0.00599 0.00572 -0.00034 2.66864 R5 2.05518 0.00069 -0.00083 0.00206 0.00123 2.05641 R6 2.64210 0.00043 -0.00313 0.00262 -0.00041 2.64169 R7 2.81354 0.00037 0.00135 0.00120 0.00330 2.81684 R8 2.67666 -0.00546 0.00409 -0.00874 -0.00479 2.67187 R9 2.83808 -0.00023 0.00018 0.00017 -0.00005 2.83803 R10 2.63246 -0.00317 -0.00106 -0.00345 -0.00444 2.62802 R11 2.05736 0.00013 -0.00040 0.00135 0.00095 2.05831 R12 2.05526 0.00001 -0.00110 0.00007 -0.00103 2.05423 R13 2.10582 -0.00248 0.00204 -0.00614 -0.00411 2.10171 R14 3.43189 0.00443 -0.00038 0.00717 0.00723 3.43912 R15 2.10494 0.00026 -0.00367 -0.00416 -0.00783 2.09711 R16 2.10636 -0.00155 0.00063 -0.00356 -0.00293 2.10343 R17 2.68905 0.00071 0.00213 0.00227 0.00361 2.69266 R18 2.10542 -0.00041 -0.00051 -0.00117 -0.00167 2.10375 R19 3.13113 0.00219 -0.00991 0.00053 -0.00975 3.12137 R20 2.77812 -0.00349 -0.00371 -0.00619 -0.00991 2.76821 A1 2.09170 0.00014 -0.00025 -0.00004 -0.00026 2.09144 A2 2.09468 0.00042 0.00190 0.00326 0.00510 2.09977 A3 2.09656 -0.00054 -0.00173 -0.00285 -0.00465 2.09192 A4 2.11017 -0.00022 0.00193 0.00016 0.00185 2.11203 A5 2.09277 -0.00066 0.00087 -0.00279 -0.00184 2.09093 A6 2.07991 0.00089 -0.00296 0.00281 -0.00009 2.07982 A7 2.08181 -0.00122 0.00057 -0.00316 -0.00271 2.07910 A8 2.03630 0.00080 -0.00113 0.00169 0.00125 2.03754 A9 2.16504 0.00042 0.00062 0.00151 0.00136 2.16640 A10 2.08720 -0.00058 0.00004 -0.00040 0.00006 2.08726 A11 2.17512 0.00011 -0.00106 -0.00393 -0.00697 2.16815 A12 2.02044 0.00048 0.00080 0.00452 0.00660 2.02704 A13 2.10710 0.00103 -0.00035 0.00282 0.00207 2.10917 A14 2.08564 -0.00043 -0.00049 -0.00066 -0.00104 2.08460 A15 2.09020 -0.00060 0.00073 -0.00175 -0.00091 2.08930 A16 2.08744 0.00087 -0.00166 0.00113 -0.00057 2.08687 A17 2.09870 -0.00093 -0.00109 -0.00352 -0.00465 2.09405 A18 2.09672 0.00007 0.00267 0.00280 0.00544 2.10216 A19 1.90994 0.00119 -0.00750 0.00516 -0.00231 1.90763 A20 2.03523 -0.00028 -0.00544 -0.00266 -0.00872 2.02651 A21 1.90587 -0.00043 0.00210 -0.00040 0.00201 1.90787 A22 1.88429 -0.00040 0.00949 -0.00180 0.00769 1.89198 A23 1.85434 -0.00043 0.00542 0.00025 0.00561 1.85996 A24 1.86562 0.00030 -0.00283 -0.00045 -0.00299 1.86262 A25 1.93649 0.00066 0.00114 0.00232 0.00397 1.94046 A26 2.02536 -0.00008 -0.01217 -0.01137 -0.02694 1.99842 A27 1.93769 -0.00039 0.00608 0.00457 0.01162 1.94931 A28 1.87263 -0.00007 0.00582 0.00355 0.01012 1.88275 A29 1.90174 0.00016 -0.00027 0.00246 0.00189 1.90363 A30 1.78107 -0.00034 -0.00027 -0.00121 -0.00002 1.78105 A31 2.16097 -0.00002 -0.01037 -0.00976 -0.02523 2.13575 A32 1.80056 -0.00161 -0.00646 -0.01354 -0.02285 1.77772 A33 1.79506 0.00534 -0.01549 0.00959 -0.00547 1.78959 A34 1.95829 -0.00153 0.01027 0.00183 0.01219 1.97048 D1 -0.01585 0.00007 0.00936 0.01012 0.01952 0.00367 D2 3.09780 0.00041 -0.00152 0.01781 0.01641 3.11421 D3 3.10209 0.00052 0.00404 0.02831 0.03235 3.13444 D4 -0.06745 0.00087 -0.00684 0.03600 0.02924 -0.03821 D5 0.03249 -0.00011 -0.01190 -0.01127 -0.02324 0.00925 D6 -3.08170 -0.00059 -0.00731 -0.02827 -0.03558 -3.11729 D7 -3.08542 -0.00057 -0.00660 -0.02956 -0.03615 -3.12157 D8 0.08357 -0.00105 -0.00201 -0.04656 -0.04849 0.03508 D9 -0.02179 0.00021 -0.00496 0.00015 -0.00468 -0.02647 D10 3.12852 -0.00018 0.00922 -0.00536 0.00418 3.13271 D11 -3.13564 -0.00011 0.00583 -0.00739 -0.00156 -3.13721 D12 0.01467 -0.00050 0.02001 -0.01291 0.00730 0.02197 D13 0.04223 -0.00039 0.00301 -0.00903 -0.00622 0.03600 D14 -3.13208 0.00028 -0.01463 -0.00141 -0.01625 3.13486 D15 -3.10877 0.00002 -0.01227 -0.00308 -0.01579 -3.12456 D16 0.00011 0.00070 -0.02990 0.00454 -0.02581 -0.02570 D17 1.12414 0.00019 -0.00189 0.00005 -0.00196 1.12218 D18 -3.01486 0.00042 0.00056 -0.00010 0.00000 -3.01486 D19 -0.89888 0.00028 -0.00542 -0.00291 -0.00852 -0.90741 D20 -2.00828 -0.00021 0.01304 -0.00574 0.00742 -2.00086 D21 0.13591 0.00002 0.01549 -0.00588 0.00938 0.14529 D22 2.25189 -0.00012 0.00951 -0.00869 0.00085 2.25274 D23 -0.02587 0.00029 -0.00562 0.00772 0.00221 -0.02366 D24 3.13922 -0.00010 0.00799 -0.01283 -0.00484 3.13438 D25 -3.13758 -0.00033 0.01049 0.00090 0.01169 -3.12589 D26 0.02751 -0.00071 0.02410 -0.01965 0.00463 0.03214 D27 -1.91573 -0.00010 0.05756 0.03394 0.09187 -1.82386 D28 0.22721 0.00029 0.05699 0.03191 0.08817 0.31538 D29 2.24992 -0.00049 0.05305 0.02612 0.07862 2.32854 D30 1.19428 0.00053 0.04054 0.04123 0.08206 1.27634 D31 -2.94597 0.00093 0.03996 0.03919 0.07836 -2.86761 D32 -0.92326 0.00014 0.03602 0.03340 0.06881 -0.85444 D33 -0.01178 -0.00005 0.01007 0.00241 0.01249 0.00072 D34 3.10245 0.00041 0.00545 0.01929 0.02473 3.12718 D35 3.10626 0.00034 -0.00357 0.02303 0.01957 3.12583 D36 -0.06270 0.00080 -0.00820 0.03991 0.03180 -0.03089 D37 -0.41439 -0.00107 -0.02621 -0.02183 -0.04741 -0.46180 D38 1.62472 -0.00133 -0.02351 -0.02127 -0.04448 1.58024 D39 1.74305 -0.00002 -0.03231 -0.01835 -0.05054 1.69251 D40 -2.50103 -0.00028 -0.02961 -0.01780 -0.04760 -2.54863 D41 -2.55149 -0.00056 -0.02296 -0.01914 -0.04185 -2.59333 D42 -0.51238 -0.00082 -0.02027 -0.01859 -0.03892 -0.55129 D43 -0.64271 -0.00243 -0.07633 -0.07230 -0.14765 -0.79036 D44 1.53340 -0.00166 -0.07879 -0.07450 -0.15354 1.37985 D45 -2.75167 -0.00166 -0.07704 -0.07096 -0.14760 -2.89927 D46 0.69905 0.00234 0.06056 0.06405 0.12376 0.82280 D47 -1.22094 -0.00236 0.07753 0.05932 0.13724 -1.08370 Item Value Threshold Converged? Maximum Force 0.005463 0.000450 NO RMS Force 0.001418 0.000300 NO Maximum Displacement 0.148577 0.001800 NO RMS Displacement 0.034839 0.001200 NO Predicted change in Energy=-7.733767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077774 -0.358901 -0.157852 2 6 0 -1.687405 -0.373479 -0.182861 3 6 0 -0.945306 0.823605 -0.080214 4 6 0 -1.626733 2.040395 0.016020 5 6 0 -3.040118 2.048062 0.053081 6 6 0 -3.762129 0.862616 -0.033131 7 1 0 0.857639 0.299700 -1.094899 8 1 0 -3.637985 -1.286964 -0.244436 9 1 0 -1.157669 -1.321402 -0.253654 10 6 0 0.539652 0.696513 -0.105776 11 6 0 -0.954364 3.377725 0.138195 12 1 0 -3.568354 2.997085 0.134917 13 1 0 -4.848275 0.874861 0.009471 14 1 0 -1.018218 3.766338 1.179284 15 8 0 0.416931 3.387239 -0.248827 16 16 0 1.479656 2.217786 0.232118 17 8 0 1.653065 2.168112 1.685842 18 1 0 -1.397219 4.125893 -0.557117 19 1 0 0.857231 -0.049886 0.651566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390670 0.000000 3 C 2.439624 1.412182 0.000000 4 C 2.809336 2.422813 1.397920 0.000000 5 C 2.416480 2.783767 2.430082 1.413892 0.000000 6 C 1.405703 2.419676 2.817487 2.439159 1.390688 7 H 4.098693 2.786078 2.134168 3.230520 4.423476 8 H 1.087490 2.154764 3.425199 3.896702 3.401228 9 H 2.149974 1.088205 2.162461 3.405059 3.871820 10 C 3.768604 2.471965 1.490606 2.552269 3.829710 11 C 4.308002 3.835617 2.563457 1.501818 2.474999 12 H 3.404265 3.872939 3.413309 2.167784 1.089209 13 H 2.164449 3.403886 3.904336 3.425908 2.155860 14 H 4.800760 4.409233 3.201769 2.168491 2.882514 15 O 5.123944 4.309940 2.907978 2.461848 3.719642 16 S 5.249911 4.113045 2.814558 3.118945 4.526502 17 O 5.671493 4.594614 3.417336 3.682620 4.970542 18 H 4.805939 4.524226 3.367011 2.174963 2.718242 19 H 4.029256 2.697434 2.132517 3.308061 4.466419 6 7 8 9 10 6 C 0.000000 7 H 4.773519 0.000000 8 H 2.163505 4.842667 0.000000 9 H 3.406139 2.719767 2.480572 0.000000 10 C 4.305600 1.112178 4.626668 2.640975 0.000000 11 C 3.773416 3.778639 5.395141 4.719817 3.079042 12 H 2.149825 5.327077 4.301375 4.961020 4.714476 13 H 1.087050 5.840197 2.490534 4.302718 5.392110 14 H 4.174997 4.550640 5.867368 5.287519 3.674529 15 O 4.887207 3.231557 6.187934 4.964946 2.697319 16 S 5.420624 2.413904 6.220983 4.440419 1.819905 17 O 5.829538 3.443281 6.607475 4.882477 2.572001 18 H 4.064030 4.473628 5.866670 5.460998 3.964319 19 H 4.758146 1.781109 4.747646 2.548725 1.109745 11 12 13 14 15 11 C 0.000000 12 H 2.641561 0.000000 13 H 4.630706 2.481485 0.000000 14 H 1.113087 2.861057 4.939477 0.000000 15 O 1.424895 4.022683 5.839619 2.059823 0.000000 16 S 2.697912 5.108734 6.472691 3.087801 1.651760 17 O 3.264515 5.509608 6.837407 3.153836 2.599469 18 H 1.113254 2.543019 4.774936 1.813287 1.982875 19 H 3.910747 5.397848 5.815517 4.284783 3.580280 16 17 18 19 16 S 0.000000 17 O 1.464873 0.000000 18 H 3.541211 4.262394 0.000000 19 H 2.388659 2.573441 4.896998 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 -2.989894 -0.903987 0.069272 2 6 0 -1.729773 -1.459649 -0.123855 3 6 0 -0.574706 -0.648057 -0.161235 4 6 0 -0.712049 0.737161 -0.032831 5 6 0 -1.994319 1.295322 0.175328 6 6 0 -3.124433 0.486448 0.226090 7 1 0 0.737763 -1.823945 -1.365139 8 1 0 -3.872482 -1.539018 0.089468 9 1 0 -1.623267 -2.538388 -0.219608 10 6 0 0.728004 -1.344211 -0.361795 11 6 0 0.436308 1.704891 -0.048114 12 1 0 -2.097618 2.374381 0.281805 13 1 0 -4.105549 0.921090 0.399799 14 1 0 0.661954 2.077412 0.976227 15 8 0 1.642094 1.182395 -0.598936 16 16 0 2.219601 -0.313660 -0.203188 17 8 0 2.544426 -0.441277 1.219505 18 1 0 0.233628 2.573314 -0.714520 19 1 0 0.824961 -2.162733 0.381277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2226115 0.7127143 0.5869324 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 341.7138637379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003482 0.000645 0.001173 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763235676131E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000337557 0.002854507 -0.001036899 2 6 -0.001378110 -0.000722987 0.002140104 3 6 0.001713374 -0.000341664 -0.001922603 4 6 -0.005278079 0.001791128 0.002758860 5 6 0.002840638 -0.000900412 -0.002137884 6 6 0.002393793 -0.001781497 0.000883940 7 1 0.000436480 0.000887880 0.001796540 8 1 -0.000230623 -0.000561490 0.000614667 9 1 -0.000203367 -0.000685169 -0.000919748 10 6 -0.003514577 -0.001684345 -0.005585035 11 6 -0.000312636 0.000686993 0.001686633 12 1 -0.000115515 0.000066816 0.000621932 13 1 -0.000451683 0.000103235 -0.000649705 14 1 0.000318232 -0.000954107 -0.000789068 15 8 -0.002665475 0.004089380 -0.003976511 16 16 0.004831483 -0.004766699 0.003685054 17 8 0.000993539 0.004215841 0.001944813 18 1 0.000249499 -0.000197127 0.000478669 19 1 0.000710584 -0.002100283 0.000406240 ------------------------------------------------------------------- Cartesian Forces: Max 0.005585035 RMS 0.002180140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416763 RMS 0.001333643 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.04D-03 DEPred=-7.73D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.0339D+00 1.2321D+00 Trust test= 1.34D+00 RLast= 4.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00930 0.01073 0.01321 0.01374 Eigenvalues --- 0.01652 0.01881 0.02152 0.02267 0.02712 Eigenvalues --- 0.03548 0.05545 0.06912 0.07829 0.08212 Eigenvalues --- 0.09379 0.11962 0.12408 0.12805 0.13094 Eigenvalues --- 0.15677 0.15963 0.15999 0.16014 0.19334 Eigenvalues --- 0.20781 0.21989 0.22161 0.24001 0.24291 Eigenvalues --- 0.24564 0.30449 0.33361 0.33685 0.33772 Eigenvalues --- 0.34104 0.36874 0.37188 0.37247 0.37663 Eigenvalues --- 0.39259 0.40758 0.44058 0.45489 0.47674 Eigenvalues --- 0.49099 0.51845 0.57744 0.71109 0.82776 Eigenvalues --- 1.13880 RFO step: Lambda=-7.08474729D-04 EMin= 3.41324213D-03 Quartic linear search produced a step of 0.63977. Iteration 1 RMS(Cart)= 0.02981386 RMS(Int)= 0.00129512 Iteration 2 RMS(Cart)= 0.00109953 RMS(Int)= 0.00069887 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00069886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00095 -0.00292 0.00095 -0.00183 2.62616 R2 2.65639 -0.00257 -0.00162 -0.00250 -0.00394 2.65245 R3 2.05506 0.00055 -0.00057 0.00208 0.00151 2.05657 R4 2.66864 0.00131 -0.00022 -0.00078 -0.00105 2.66759 R5 2.05641 0.00056 0.00079 0.00157 0.00235 2.05876 R6 2.64169 0.00209 -0.00026 0.00473 0.00465 2.64633 R7 2.81684 0.00024 0.00211 -0.00196 0.00084 2.81768 R8 2.67187 -0.00319 -0.00306 -0.00715 -0.01034 2.66153 R9 2.83803 0.00050 -0.00003 0.00147 0.00116 2.83919 R10 2.62802 -0.00060 -0.00284 0.00141 -0.00138 2.62664 R11 2.05831 0.00016 0.00061 0.00140 0.00201 2.06032 R12 2.05423 0.00043 -0.00066 0.00178 0.00112 2.05535 R13 2.10171 -0.00179 -0.00263 -0.00619 -0.00881 2.09290 R14 3.43912 0.00436 0.00463 0.01048 0.01541 3.45453 R15 2.09711 0.00189 -0.00501 0.00086 -0.00415 2.09296 R16 2.10343 -0.00109 -0.00188 -0.00301 -0.00488 2.09855 R17 2.69266 0.00094 0.00231 0.00206 0.00368 2.69634 R18 2.10375 -0.00053 -0.00107 -0.00098 -0.00205 2.10170 R19 3.12137 0.00524 -0.00624 0.01225 0.00560 3.12697 R20 2.76821 0.00190 -0.00634 -0.00415 -0.01049 2.75772 A1 2.09144 0.00021 -0.00017 -0.00031 -0.00044 2.09100 A2 2.09977 -0.00016 0.00326 -0.00061 0.00255 2.10232 A3 2.09192 -0.00005 -0.00297 0.00101 -0.00207 2.08985 A4 2.11203 -0.00040 0.00119 0.00047 0.00141 2.11343 A5 2.09093 -0.00035 -0.00118 -0.00229 -0.00349 2.08744 A6 2.07982 0.00076 -0.00006 0.00255 0.00248 2.08230 A7 2.07910 -0.00072 -0.00174 -0.00125 -0.00313 2.07597 A8 2.03754 0.00028 0.00080 -0.00014 0.00125 2.03879 A9 2.16640 0.00046 0.00087 0.00171 0.00202 2.16842 A10 2.08726 -0.00030 0.00004 0.00025 0.00055 2.08780 A11 2.16815 -0.00004 -0.00446 -0.00321 -0.00922 2.15893 A12 2.02704 0.00036 0.00422 0.00388 0.00920 2.03625 A13 2.10917 0.00049 0.00132 0.00142 0.00242 2.11159 A14 2.08460 -0.00019 -0.00067 0.00024 -0.00027 2.08433 A15 2.08930 -0.00030 -0.00058 -0.00172 -0.00214 2.08715 A16 2.08687 0.00072 -0.00036 -0.00004 -0.00045 2.08642 A17 2.09405 -0.00032 -0.00297 0.00083 -0.00220 2.09185 A18 2.10216 -0.00040 0.00348 -0.00066 0.00275 2.10492 A19 1.90763 0.00141 -0.00147 0.00986 0.00842 1.91605 A20 2.02651 -0.00006 -0.00558 0.00196 -0.00430 2.02221 A21 1.90787 -0.00065 0.00128 -0.00167 -0.00007 1.90781 A22 1.89198 -0.00088 0.00492 -0.01138 -0.00630 1.88568 A23 1.85996 -0.00052 0.00359 -0.00454 -0.00102 1.85893 A24 1.86262 0.00063 -0.00192 0.00495 0.00327 1.86590 A25 1.94046 0.00038 0.00254 0.00022 0.00320 1.94366 A26 1.99842 0.00031 -0.01724 0.00015 -0.02007 1.97836 A27 1.94931 -0.00068 0.00743 -0.00165 0.00658 1.95589 A28 1.88275 0.00013 0.00648 -0.00003 0.00713 1.88989 A29 1.90363 0.00021 0.00121 0.00200 0.00294 1.90657 A30 1.78105 -0.00040 -0.00001 -0.00059 0.00062 1.78167 A31 2.13575 -0.00101 -0.01614 -0.00638 -0.02690 2.10885 A32 1.77772 -0.00126 -0.01462 -0.00784 -0.02510 1.75262 A33 1.78959 0.00642 -0.00350 0.02369 0.02033 1.80992 A34 1.97048 -0.00237 0.00780 -0.01065 -0.00240 1.96808 D1 0.00367 -0.00023 0.01249 -0.00790 0.00462 0.00829 D2 3.11421 0.00024 0.01050 0.01953 0.03006 -3.13892 D3 3.13444 0.00006 0.02070 0.00053 0.02128 -3.12747 D4 -0.03821 0.00053 0.01871 0.02796 0.04672 0.00851 D5 0.00925 0.00015 -0.01487 -0.00615 -0.02108 -0.01183 D6 -3.11729 -0.00017 -0.02277 -0.01604 -0.03880 3.12710 D7 -3.12157 -0.00014 -0.02313 -0.01454 -0.03765 3.12397 D8 0.03508 -0.00046 -0.03102 -0.02443 -0.05537 -0.02029 D9 -0.02647 0.00034 -0.00300 0.02032 0.01736 -0.00911 D10 3.13271 -0.00024 0.00268 0.00089 0.00378 3.13649 D11 -3.13721 -0.00010 -0.00100 -0.00685 -0.00790 3.13808 D12 0.02197 -0.00068 0.00467 -0.02629 -0.02148 0.00050 D13 0.03600 -0.00034 -0.00398 -0.01850 -0.02259 0.01341 D14 3.13486 0.00040 -0.01039 0.00827 -0.00227 3.13259 D15 -3.12456 0.00028 -0.01010 0.00245 -0.00795 -3.13251 D16 -0.02570 0.00102 -0.01651 0.02921 0.01237 -0.01333 D17 1.12218 0.00036 -0.00125 0.00429 0.00305 1.12523 D18 -3.01486 0.00028 0.00000 -0.00146 -0.00170 -3.01656 D19 -0.90741 0.00056 -0.00545 0.00512 -0.00046 -0.90786 D20 -2.00086 -0.00023 0.00475 -0.01619 -0.01126 -2.01211 D21 0.14529 -0.00032 0.00600 -0.02193 -0.01601 0.12927 D22 2.25274 -0.00004 0.00055 -0.01535 -0.01477 2.23798 D23 -0.02366 0.00024 0.00142 0.00471 0.00625 -0.01740 D24 3.13438 0.00002 -0.00310 0.00856 0.00555 3.13992 D25 -3.12589 -0.00043 0.00748 -0.01978 -0.01223 -3.13812 D26 0.03214 -0.00065 0.00296 -0.01593 -0.01294 0.01920 D27 -1.82386 -0.00022 0.05877 -0.00721 0.05186 -1.77200 D28 0.31538 0.00049 0.05641 -0.00697 0.04884 0.36422 D29 2.32854 -0.00028 0.05030 -0.00877 0.04103 2.36957 D30 1.27634 0.00048 0.05250 0.01864 0.07145 1.34778 D31 -2.86761 0.00119 0.05013 0.01888 0.06843 -2.79918 D32 -0.85444 0.00041 0.04402 0.01708 0.06061 -0.79383 D33 0.00072 -0.00014 0.00799 0.00778 0.01577 0.01649 D34 3.12718 0.00018 0.01582 0.01773 0.03357 -3.12243 D35 3.12583 0.00008 0.01252 0.00394 0.01649 -3.14086 D36 -0.03089 0.00040 0.02035 0.01388 0.03430 0.00341 D37 -0.46180 -0.00081 -0.03033 -0.00025 -0.02997 -0.49177 D38 1.58024 -0.00158 -0.02846 -0.00631 -0.03474 1.54551 D39 1.69251 0.00030 -0.03233 0.00506 -0.02696 1.66556 D40 -2.54863 -0.00047 -0.03046 -0.00099 -0.03172 -2.58036 D41 -2.59333 -0.00041 -0.02677 -0.00319 -0.02954 -2.62287 D42 -0.55129 -0.00118 -0.02490 -0.00924 -0.03430 -0.58560 D43 -0.79036 -0.00205 -0.09446 -0.01922 -0.11292 -0.90328 D44 1.37985 -0.00123 -0.09823 -0.01886 -0.11733 1.26252 D45 -2.89927 -0.00112 -0.09443 -0.01690 -0.11098 -3.01024 D46 0.82280 0.00182 0.07918 0.01899 0.09707 0.91987 D47 -1.08370 -0.00401 0.08780 -0.00015 0.08766 -0.99604 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.132414 0.001800 NO RMS Displacement 0.030137 0.001200 NO Predicted change in Energy=-6.220900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.080143 -0.358359 -0.156911 2 6 0 -1.690684 -0.374573 -0.177171 3 6 0 -0.946216 0.820756 -0.078963 4 6 0 -1.629959 2.038060 0.029338 5 6 0 -3.038131 2.045718 0.054568 6 6 0 -3.762082 0.863546 -0.047140 7 1 0 0.864579 0.296310 -1.085723 8 1 0 -3.643600 -1.287282 -0.220128 9 1 0 -1.164808 -1.324649 -0.265005 10 6 0 0.539062 0.692074 -0.103890 11 6 0 -0.946088 3.370291 0.150929 12 1 0 -3.567130 2.995171 0.140555 13 1 0 -4.849623 0.878324 -0.044824 14 1 0 -0.948148 3.731732 1.200965 15 8 0 0.402216 3.358574 -0.315773 16 16 0 1.478011 2.225024 0.228131 17 8 0 1.622173 2.234383 1.680287 18 1 0 -1.411957 4.140240 -0.502577 19 1 0 0.855157 -0.050043 0.655063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389702 0.000000 3 C 2.439270 1.411627 0.000000 4 C 2.807232 2.422217 1.400380 0.000000 5 C 2.413726 2.779771 2.427853 1.408419 0.000000 6 C 1.403618 2.416721 2.816372 2.435422 1.389956 7 H 4.105133 2.793729 2.137191 3.240336 4.426267 8 H 1.088291 2.156099 3.426315 3.895495 3.398667 9 H 2.148001 1.089451 2.164522 3.407465 3.869217 10 C 3.768934 2.472827 1.491050 2.556184 3.828024 11 C 4.307179 3.832242 2.559879 1.502433 2.477988 12 H 3.401736 3.870036 3.412545 2.163576 1.090273 13 H 2.161714 3.400907 3.903981 3.422970 2.157357 14 H 4.808127 4.394584 3.179938 2.169356 2.919744 15 O 5.095848 4.282036 2.883552 2.447978 3.700910 16 S 5.253465 4.118592 2.818359 3.119929 4.523032 17 O 5.675331 4.607800 3.419052 3.652470 4.939331 18 H 4.810377 4.535098 3.378659 2.179362 2.709590 19 H 4.030006 2.698006 2.131203 3.305679 4.462118 6 7 8 9 10 6 C 0.000000 7 H 4.775606 0.000000 8 H 2.161024 4.855996 0.000000 9 H 3.403160 2.723876 2.479479 0.000000 10 C 4.304935 1.107514 4.628825 2.645053 0.000000 11 C 3.775291 3.775869 5.395113 4.718400 3.073019 12 H 2.148735 5.331759 4.298296 4.959483 4.714320 13 H 1.087643 5.837321 2.484970 4.298771 5.392226 14 H 4.207432 4.507443 5.871582 5.269061 3.626838 15 O 4.861966 3.191248 6.161312 4.938697 2.678403 16 S 5.421068 2.412974 6.226405 4.452848 1.828058 17 O 5.818367 3.461341 6.613778 4.921192 2.595213 18 H 4.057984 4.505382 5.875202 5.475631 3.981868 19 H 4.758848 1.774933 4.747160 2.559571 1.107549 11 12 13 14 15 11 C 0.000000 12 H 2.647769 0.000000 13 H 4.635278 2.481974 0.000000 14 H 1.110504 2.919942 4.991537 0.000000 15 O 1.426840 4.011983 5.814368 2.064758 0.000000 16 S 2.682136 5.104336 6.475110 3.017089 1.654721 17 O 3.197685 5.466117 6.833670 3.013030 2.595449 18 H 1.112171 2.523801 4.761006 1.812196 1.984218 19 H 3.898374 5.393948 5.822046 4.225132 3.573003 16 17 18 19 16 S 0.000000 17 O 1.459324 0.000000 18 H 3.543149 4.195608 0.000000 19 H 2.397113 2.618778 4.902898 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 -2.993691 -0.890641 0.073564 2 6 0 -1.737124 -1.455010 -0.110282 3 6 0 -0.576730 -0.652320 -0.153451 4 6 0 -0.707213 0.735424 -0.018527 5 6 0 -1.983561 1.299303 0.172840 6 6 0 -3.120537 0.500605 0.209531 7 1 0 0.739393 -1.843656 -1.343463 8 1 0 -3.880070 -1.520488 0.118324 9 1 0 -1.642779 -2.535014 -0.217949 10 6 0 0.722299 -1.357852 -0.348330 11 6 0 0.454764 1.687662 -0.037337 12 1 0 -2.081228 2.379984 0.279072 13 1 0 -4.104948 0.944346 0.339903 14 1 0 0.727374 2.013550 0.988675 15 8 0 1.619333 1.146628 -0.659379 16 16 0 2.222043 -0.323547 -0.197397 17 8 0 2.540097 -0.381492 1.225667 18 1 0 0.250790 2.583357 -0.664274 19 1 0 0.814098 -2.169434 0.399716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2368685 0.7129888 0.5894313 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 342.0249173267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006246 -0.000390 0.001140 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770571698804E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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 -0.001719884 0.001543246 0.000149196 2 6 0.000878230 -0.001431671 0.000080128 3 6 0.001243491 -0.000506202 -0.000553617 4 6 -0.001277696 0.000920149 0.001299477 5 6 -0.000281317 0.001610446 -0.001695837 6 6 0.000374550 -0.002380471 0.000175748 7 1 0.000464141 0.000344005 -0.000061294 8 1 0.000179155 -0.000372105 -0.000447033 9 1 -0.000138809 -0.000099216 0.000092764 10 6 -0.002346716 0.001036364 -0.002084080 11 6 0.000519226 -0.000257742 0.000363488 12 1 -0.000079738 -0.000092569 0.000339350 13 1 -0.000214057 0.000343663 0.000506886 14 1 0.000010029 -0.000397998 0.000088367 15 8 -0.002949748 0.005925112 -0.002678079 16 16 0.003718349 -0.007035534 -0.002943581 17 8 0.000606715 0.003426962 0.006012739 18 1 0.000052803 -0.000224959 0.000379628 19 1 0.000961277 -0.002351482 0.000975750 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035534 RMS 0.001953611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006065119 RMS 0.001169343 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.34D-04 DEPred=-6.22D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 4.0339D+00 9.5239D-01 Trust test= 1.18D+00 RLast= 3.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00931 0.01058 0.01296 0.01463 Eigenvalues --- 0.01659 0.01878 0.02149 0.02268 0.02644 Eigenvalues --- 0.03572 0.05629 0.06960 0.07845 0.08182 Eigenvalues --- 0.09597 0.11530 0.12307 0.12690 0.12741 Eigenvalues --- 0.15430 0.15997 0.16000 0.16039 0.17488 Eigenvalues --- 0.19487 0.21985 0.21990 0.23194 0.24249 Eigenvalues --- 0.24570 0.30460 0.33354 0.33684 0.33742 Eigenvalues --- 0.34097 0.36850 0.36990 0.37249 0.37484 Eigenvalues --- 0.39036 0.40401 0.43803 0.45178 0.47646 Eigenvalues --- 0.49000 0.51145 0.57331 0.69099 0.82847 Eigenvalues --- 1.14255 RFO step: Lambda=-3.68306115D-04 EMin= 3.84549385D-03 Quartic linear search produced a step of 0.37530. Iteration 1 RMS(Cart)= 0.01691469 RMS(Int)= 0.00039828 Iteration 2 RMS(Cart)= 0.00031702 RMS(Int)= 0.00022384 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62616 0.00114 -0.00069 0.00187 0.00122 2.62738 R2 2.65245 -0.00078 -0.00148 -0.00360 -0.00502 2.64744 R3 2.05657 0.00025 0.00057 0.00056 0.00113 2.05770 R4 2.66759 0.00110 -0.00039 0.00074 0.00031 2.66790 R5 2.05876 0.00001 0.00088 -0.00011 0.00077 2.05953 R6 2.64633 0.00191 0.00174 0.00192 0.00373 2.65007 R7 2.81768 0.00019 0.00031 -0.00160 -0.00106 2.81662 R8 2.66153 0.00059 -0.00388 -0.00099 -0.00491 2.65662 R9 2.83919 0.00081 0.00044 0.00113 0.00148 2.84067 R10 2.62664 0.00123 -0.00052 0.00205 0.00156 2.62820 R11 2.06032 -0.00002 0.00076 -0.00006 0.00069 2.06101 R12 2.05535 0.00022 0.00042 0.00046 0.00088 2.05623 R13 2.09290 0.00007 -0.00331 -0.00109 -0.00440 2.08850 R14 3.45453 0.00160 0.00578 0.00500 0.01087 3.46540 R15 2.09296 0.00252 -0.00156 0.00308 0.00152 2.09448 R16 2.09855 -0.00005 -0.00183 -0.00042 -0.00225 2.09630 R17 2.69634 0.00054 0.00138 0.00083 0.00198 2.69832 R18 2.10170 -0.00040 -0.00077 -0.00094 -0.00171 2.09999 R19 3.12697 0.00579 0.00210 0.00991 0.01186 3.13883 R20 2.75772 0.00607 -0.00394 0.00462 0.00068 2.75841 A1 2.09100 0.00036 -0.00017 0.00071 0.00056 2.09156 A2 2.10232 -0.00056 0.00096 -0.00243 -0.00152 2.10080 A3 2.08985 0.00020 -0.00078 0.00172 0.00090 2.09075 A4 2.11343 -0.00030 0.00053 -0.00082 -0.00039 2.11304 A5 2.08744 -0.00002 -0.00131 -0.00077 -0.00209 2.08535 A6 2.08230 0.00032 0.00093 0.00152 0.00244 2.08474 A7 2.07597 -0.00015 -0.00118 -0.00030 -0.00154 2.07443 A8 2.03879 -0.00009 0.00047 0.00050 0.00114 2.03994 A9 2.16842 0.00025 0.00076 -0.00018 0.00038 2.16880 A10 2.08780 -0.00010 0.00020 0.00027 0.00056 2.08836 A11 2.15893 -0.00002 -0.00346 -0.00220 -0.00618 2.15275 A12 2.03625 0.00012 0.00345 0.00197 0.00576 2.04201 A13 2.11159 -0.00021 0.00091 -0.00048 0.00020 2.11179 A14 2.08433 0.00022 -0.00010 0.00125 0.00102 2.08535 A15 2.08715 0.00000 -0.00080 -0.00032 -0.00125 2.08591 A16 2.08642 0.00041 -0.00017 0.00083 0.00066 2.08708 A17 2.09185 0.00019 -0.00083 0.00176 0.00089 2.09273 A18 2.10492 -0.00060 0.00103 -0.00259 -0.00160 2.10332 A19 1.91605 0.00081 0.00316 0.00442 0.00764 1.92369 A20 2.02221 0.00013 -0.00161 0.00197 0.00008 2.02229 A21 1.90781 -0.00044 -0.00003 0.00106 0.00111 1.90892 A22 1.88568 -0.00075 -0.00236 -0.00935 -0.01162 1.87406 A23 1.85893 -0.00031 -0.00038 -0.00240 -0.00281 1.85612 A24 1.86590 0.00051 0.00123 0.00383 0.00513 1.87103 A25 1.94366 -0.00010 0.00120 -0.00168 -0.00031 1.94335 A26 1.97836 0.00045 -0.00753 0.00262 -0.00594 1.97242 A27 1.95589 -0.00041 0.00247 -0.00120 0.00154 1.95744 A28 1.88989 0.00037 0.00268 0.00030 0.00328 1.89316 A29 1.90657 0.00015 0.00110 0.00093 0.00195 1.90852 A30 1.78167 -0.00047 0.00023 -0.00084 -0.00026 1.78141 A31 2.10885 -0.00161 -0.01009 -0.00879 -0.02009 2.08876 A32 1.75262 -0.00023 -0.00942 -0.00095 -0.01123 1.74139 A33 1.80992 0.00410 0.00763 0.01037 0.01792 1.82784 A34 1.96808 -0.00220 -0.00090 -0.01255 -0.01312 1.95496 D1 0.00829 -0.00014 0.00173 0.00622 0.00796 0.01625 D2 -3.13892 -0.00027 0.01128 -0.00926 0.00202 -3.13690 D3 -3.12747 -0.00006 0.00799 0.00743 0.01542 -3.11205 D4 0.00851 -0.00019 0.01753 -0.00805 0.00947 0.01798 D5 -0.01183 0.00035 -0.00791 0.01071 0.00279 -0.00904 D6 3.12710 0.00032 -0.01456 0.00900 -0.00558 3.12152 D7 3.12397 0.00026 -0.01413 0.00950 -0.00463 3.11934 D8 -0.02029 0.00023 -0.02078 0.00779 -0.01300 -0.03328 D9 -0.00911 -0.00007 0.00652 -0.01171 -0.00521 -0.01432 D10 3.13649 -0.00046 0.00142 -0.01684 -0.01541 3.12108 D11 3.13808 0.00006 -0.00297 0.00374 0.00075 3.13883 D12 0.00050 -0.00033 -0.00806 -0.00139 -0.00945 -0.00896 D13 0.01341 0.00007 -0.00848 0.00038 -0.00810 0.00531 D14 3.13259 0.00029 -0.00085 0.00262 0.00172 3.13430 D15 -3.13251 0.00049 -0.00298 0.00592 0.00292 -3.12959 D16 -0.01333 0.00070 0.00464 0.00816 0.01273 -0.00060 D17 1.12523 0.00025 0.00115 0.00027 0.00147 1.12670 D18 -3.01656 -0.00001 -0.00064 -0.00719 -0.00782 -3.02439 D19 -0.90786 0.00041 -0.00017 0.00003 -0.00016 -0.90802 D20 -2.01211 -0.00016 -0.00423 -0.00516 -0.00934 -2.02146 D21 0.12927 -0.00042 -0.00601 -0.01262 -0.01863 0.11064 D22 2.23798 0.00000 -0.00554 -0.00540 -0.01097 2.22700 D23 -0.01740 0.00015 0.00235 0.01663 0.01900 0.00160 D24 3.13992 -0.00020 0.00208 -0.01637 -0.01428 3.12564 D25 -3.13812 -0.00005 -0.00459 0.01460 0.00995 -3.12818 D26 0.01920 -0.00040 -0.00486 -0.01840 -0.02334 -0.00414 D27 -1.77200 0.00008 0.01946 0.00649 0.02608 -1.74593 D28 0.36422 0.00083 0.01833 0.00755 0.02579 0.39000 D29 2.36957 0.00025 0.01540 0.00738 0.02264 2.39221 D30 1.34778 0.00028 0.02681 0.00865 0.03559 1.38338 D31 -2.79918 0.00103 0.02568 0.00970 0.03530 -2.76388 D32 -0.79383 0.00046 0.02275 0.00954 0.03216 -0.76167 D33 0.01649 -0.00035 0.00592 -0.02220 -0.01630 0.00019 D34 -3.12243 -0.00032 0.01260 -0.02048 -0.00788 -3.13031 D35 -3.14086 -0.00001 0.00619 0.01087 0.01702 -3.12384 D36 0.00341 0.00003 0.01287 0.01259 0.02544 0.02884 D37 -0.49177 -0.00030 -0.01125 0.00446 -0.00665 -0.49842 D38 1.54551 -0.00141 -0.01304 -0.00604 -0.01919 1.52631 D39 1.66556 0.00026 -0.01012 0.00423 -0.00577 1.65979 D40 -2.58036 -0.00085 -0.01191 -0.00627 -0.01831 -2.59867 D41 -2.62287 -0.00020 -0.01108 -0.00115 -0.01208 -2.63495 D42 -0.58560 -0.00131 -0.01287 -0.01164 -0.02462 -0.61022 D43 -0.90328 -0.00085 -0.04238 -0.01195 -0.05410 -0.95738 D44 1.26252 -0.00039 -0.04403 -0.01208 -0.05617 1.20635 D45 -3.01024 -0.00030 -0.04165 -0.01131 -0.05281 -3.06305 D46 0.91987 0.00060 0.03643 0.00409 0.04006 0.95993 D47 -0.99604 -0.00319 0.03290 -0.00288 0.02985 -0.96618 Item Value Threshold Converged? Maximum Force 0.006065 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.096348 0.001800 NO RMS Displacement 0.017014 0.001200 NO Predicted change in Energy=-2.544918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083596 -0.357506 -0.160701 2 6 0 -1.693643 -0.375757 -0.188314 3 6 0 -0.947140 0.818088 -0.085222 4 6 0 -1.631737 2.036626 0.029201 5 6 0 -3.037434 2.045832 0.045490 6 6 0 -3.762573 0.862770 -0.048379 7 1 0 0.877902 0.293324 -1.072887 8 1 0 -3.647487 -1.287518 -0.213449 9 1 0 -1.171454 -1.327939 -0.280280 10 6 0 0.537580 0.687722 -0.098172 11 6 0 -0.939120 3.364923 0.153971 12 1 0 -3.566825 2.993664 0.149665 13 1 0 -4.850544 0.879961 -0.045522 14 1 0 -0.912877 3.709171 1.208193 15 8 0 0.396935 3.347236 -0.349529 16 16 0 1.478833 2.227269 0.228477 17 8 0 1.602443 2.285368 1.681760 18 1 0 -1.414792 4.146422 -0.476833 19 1 0 0.848156 -0.054359 0.664259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390347 0.000000 3 C 2.439705 1.411793 0.000000 4 C 2.806391 2.422960 1.402356 0.000000 5 C 2.412608 2.779303 2.427709 1.405821 0.000000 6 C 1.400964 2.415368 2.816029 2.434013 1.390782 7 H 4.116933 2.800533 2.140476 3.248382 4.433047 8 H 1.088888 2.156257 3.426644 3.895133 3.398593 9 H 2.147633 1.089858 2.166517 3.409977 3.869152 10 C 3.769526 2.473352 1.490489 2.557676 3.826987 11 C 4.307467 3.831337 2.558055 1.503215 2.480865 12 H 3.400027 3.869889 3.413364 2.162175 1.090640 13 H 2.160254 3.400477 3.904097 3.421137 2.157523 14 H 4.808717 4.387079 3.167406 2.168914 2.938081 15 O 5.086734 4.272842 2.876280 2.444717 3.693857 16 S 5.258163 4.124810 2.823038 3.122771 4.523612 17 O 5.686687 4.630652 3.431546 3.640432 4.925770 18 H 4.813544 4.539944 3.383765 2.180452 2.705229 19 H 4.028788 2.700170 2.132129 3.305358 4.459987 6 7 8 9 10 6 C 0.000000 7 H 4.786220 0.000000 8 H 2.159683 4.869994 0.000000 9 H 3.401012 2.730674 2.477264 0.000000 10 C 4.304003 1.105186 4.629217 2.648934 0.000000 11 C 3.778042 3.773787 5.395873 4.718634 3.067837 12 H 2.149011 5.342478 4.297311 4.959729 4.714333 13 H 1.088111 5.849335 2.484656 4.297166 5.391810 14 H 4.219211 4.480873 5.870780 5.258792 3.597162 15 O 4.854356 3.175051 6.152789 4.931724 2.675066 16 S 5.423177 2.407241 6.231226 4.463447 1.833811 17 O 5.813825 3.475812 6.627148 4.959848 2.618122 18 H 4.059312 4.523062 5.880646 5.483290 3.989705 19 H 4.754767 1.771848 4.743612 2.567681 1.108352 11 12 13 14 15 11 C 0.000000 12 H 2.653805 0.000000 13 H 4.638326 2.480680 0.000000 14 H 1.109315 2.945484 5.008139 0.000000 15 O 1.427890 4.010686 5.806540 2.067148 0.000000 16 S 2.673257 5.104139 6.476985 2.979287 1.660999 17 O 3.155808 5.437861 6.826399 2.928876 2.589777 18 H 1.111268 2.520435 4.760271 1.811745 1.984253 19 H 3.891818 5.389556 5.818241 4.190616 3.578019 16 17 18 19 16 S 0.000000 17 O 1.459687 0.000000 18 H 3.543116 4.150512 0.000000 19 H 2.406967 2.660560 4.906077 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 -2.999379 -0.878926 0.078251 2 6 0 -1.746515 -1.451351 -0.110766 3 6 0 -0.580909 -0.655897 -0.152887 4 6 0 -0.705071 0.734388 -0.017641 5 6 0 -1.977268 1.304851 0.162415 6 6 0 -3.118007 0.510712 0.210672 7 1 0 0.745169 -1.863748 -1.320898 8 1 0 -3.887877 -1.505723 0.136342 9 1 0 -1.661421 -2.532628 -0.217490 10 6 0 0.715449 -1.369021 -0.333073 11 6 0 0.467662 1.674561 -0.038390 12 1 0 -2.069095 2.384986 0.282301 13 1 0 -4.099888 0.961490 0.339877 14 1 0 0.761316 1.976518 0.987850 15 8 0 1.611654 1.125593 -0.693207 16 16 0 2.223574 -0.335229 -0.192734 17 8 0 2.542540 -0.335647 1.231676 18 1 0 0.265820 2.582904 -0.645918 19 1 0 0.799474 -2.175605 0.422444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2428611 0.7118294 0.5900126 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 342.0537511393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004926 -0.000283 0.001108 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773945371623E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.001238030 -0.000077215 0.000301773 2 6 0.001748349 -0.000949541 0.000434790 3 6 0.000204716 -0.000962276 -0.000093763 4 6 0.000894913 0.000361968 -0.000296974 5 6 -0.001364748 0.001871606 0.001266150 6 6 -0.000852753 -0.001016339 -0.000949379 7 1 0.000160762 -0.000201619 -0.001129179 8 1 0.000274800 -0.000184953 -0.000792031 9 1 -0.000056779 0.000275855 0.000060002 10 6 -0.000423447 0.002704105 0.000261927 11 6 0.000592186 -0.000674091 -0.000316598 12 1 -0.000020748 -0.000074322 -0.000697015 13 1 -0.000081914 0.000336449 0.000724251 14 1 -0.000059895 -0.000051731 0.000576448 15 8 -0.002561906 0.005130756 -0.001785807 16 16 0.002191385 -0.007346977 -0.003637016 17 8 -0.000021220 0.002398889 0.005042649 18 1 -0.000141880 -0.000014384 0.000255362 19 1 0.000756211 -0.001526179 0.000774410 ------------------------------------------------------------------- Cartesian Forces: Max 0.007346977 RMS 0.001738928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005114210 RMS 0.000923851 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -3.37D-04 DEPred=-2.54D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 4.0339D+00 4.6843D-01 Trust test= 1.33D+00 RLast= 1.56D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00354 0.00933 0.01054 0.01360 0.01636 Eigenvalues --- 0.01772 0.01844 0.02137 0.02270 0.02721 Eigenvalues --- 0.03562 0.05636 0.06872 0.07846 0.08070 Eigenvalues --- 0.09466 0.10522 0.12274 0.12349 0.12729 Eigenvalues --- 0.14926 0.15999 0.16005 0.16107 0.16426 Eigenvalues --- 0.19488 0.21913 0.21989 0.22865 0.24268 Eigenvalues --- 0.24603 0.30484 0.33360 0.33685 0.33761 Eigenvalues --- 0.34090 0.36663 0.37205 0.37346 0.37835 Eigenvalues --- 0.38810 0.40202 0.43548 0.45045 0.47643 Eigenvalues --- 0.48928 0.50600 0.56877 0.66164 0.79164 Eigenvalues --- 1.15420 RFO step: Lambda=-3.15915166D-04 EMin= 3.54157719D-03 Quartic linear search produced a step of 0.57873. Iteration 1 RMS(Cart)= 0.02400649 RMS(Int)= 0.00058105 Iteration 2 RMS(Cart)= 0.00056331 RMS(Int)= 0.00017459 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 0.00151 0.00071 0.00196 0.00270 2.63007 R2 2.64744 0.00090 -0.00290 0.00018 -0.00267 2.64477 R3 2.05770 0.00005 0.00065 0.00030 0.00095 2.05865 R4 2.66790 0.00008 0.00018 -0.00079 -0.00063 2.66728 R5 2.05953 -0.00027 0.00045 -0.00050 -0.00006 2.05948 R6 2.65007 0.00127 0.00216 0.00186 0.00405 2.65412 R7 2.81662 0.00016 -0.00061 -0.00076 -0.00119 2.81543 R8 2.65662 0.00178 -0.00284 0.00028 -0.00259 2.65402 R9 2.84067 0.00050 0.00086 0.00077 0.00154 2.84220 R10 2.62820 0.00141 0.00090 0.00188 0.00280 2.63100 R11 2.06101 -0.00012 0.00040 -0.00042 -0.00002 2.06099 R12 2.05623 0.00009 0.00051 0.00028 0.00079 2.05702 R13 2.08850 0.00112 -0.00255 0.00104 -0.00151 2.08699 R14 3.46540 -0.00094 0.00629 0.00351 0.00990 3.47530 R15 2.09448 0.00177 0.00088 0.00227 0.00314 2.09763 R16 2.09630 0.00053 -0.00130 0.00048 -0.00082 2.09548 R17 2.69832 0.00014 0.00115 0.00116 0.00213 2.70045 R18 2.09999 -0.00009 -0.00099 -0.00056 -0.00155 2.09844 R19 3.13883 0.00473 0.00687 0.00900 0.01576 3.15459 R20 2.75841 0.00511 0.00040 0.00464 0.00504 2.76344 A1 2.09156 0.00024 0.00032 0.00072 0.00107 2.09263 A2 2.10080 -0.00051 -0.00088 -0.00227 -0.00317 2.09763 A3 2.09075 0.00027 0.00052 0.00156 0.00206 2.09281 A4 2.11304 -0.00013 -0.00023 -0.00085 -0.00129 2.11175 A5 2.08535 0.00015 -0.00121 0.00030 -0.00107 2.08428 A6 2.08474 -0.00002 0.00141 0.00093 0.00218 2.08692 A7 2.07443 0.00025 -0.00089 0.00058 -0.00034 2.07409 A8 2.03994 -0.00032 0.00066 0.00042 0.00124 2.04118 A9 2.16880 0.00007 0.00022 -0.00098 -0.00092 2.16788 A10 2.08836 0.00008 0.00032 0.00075 0.00116 2.08953 A11 2.15275 0.00011 -0.00358 -0.00238 -0.00641 2.14634 A12 2.04201 -0.00019 0.00334 0.00168 0.00531 2.04732 A13 2.11179 -0.00047 0.00012 -0.00128 -0.00139 2.11041 A14 2.08535 0.00032 0.00059 0.00119 0.00165 2.08700 A15 2.08591 0.00016 -0.00072 0.00071 -0.00014 2.08577 A16 2.08708 0.00003 0.00038 0.00042 0.00082 2.08791 A17 2.09273 0.00039 0.00051 0.00183 0.00232 2.09505 A18 2.10332 -0.00042 -0.00093 -0.00222 -0.00316 2.10016 A19 1.92369 0.00012 0.00442 0.00108 0.00558 1.92927 A20 2.02229 0.00019 0.00005 0.00033 0.00015 2.02245 A21 1.90892 -0.00022 0.00064 0.00173 0.00237 1.91128 A22 1.87406 -0.00025 -0.00672 -0.00491 -0.01154 1.86253 A23 1.85612 -0.00009 -0.00163 -0.00124 -0.00289 1.85323 A24 1.87103 0.00023 0.00297 0.00283 0.00584 1.87686 A25 1.94335 -0.00024 -0.00018 -0.00142 -0.00145 1.94190 A26 1.97242 0.00017 -0.00344 -0.00215 -0.00646 1.96596 A27 1.95744 -0.00009 0.00089 0.00069 0.00181 1.95925 A28 1.89316 0.00046 0.00190 0.00255 0.00475 1.89792 A29 1.90852 0.00003 0.00113 0.00047 0.00154 1.91006 A30 1.78141 -0.00031 -0.00015 0.00013 0.00022 1.78163 A31 2.08876 -0.00139 -0.01163 -0.01413 -0.02643 2.06233 A32 1.74139 0.00034 -0.00650 -0.00253 -0.00962 1.73177 A33 1.82784 0.00211 0.01037 0.00889 0.01910 1.84694 A34 1.95496 -0.00167 -0.00759 -0.01426 -0.02153 1.93343 D1 0.01625 -0.00032 0.00461 -0.02596 -0.02135 -0.00510 D2 -3.13690 -0.00014 0.00117 0.01255 0.01366 -3.12324 D3 -3.11205 -0.00042 0.00892 -0.02705 -0.01813 -3.13018 D4 0.01798 -0.00024 0.00548 0.01145 0.01688 0.03487 D5 -0.00904 0.00019 0.00161 0.00288 0.00450 -0.00454 D6 3.12152 0.00032 -0.00323 0.00630 0.00306 3.12459 D7 3.11934 0.00029 -0.00268 0.00394 0.00125 3.12058 D8 -0.03328 0.00042 -0.00752 0.00736 -0.00019 -0.03347 D9 -0.01432 0.00011 -0.00301 0.02512 0.02208 0.00776 D10 3.12108 -0.00006 -0.00892 0.02827 0.01929 3.14037 D11 3.13883 -0.00008 0.00043 -0.01337 -0.01296 3.12586 D12 -0.00896 -0.00024 -0.00547 -0.01022 -0.01575 -0.02471 D13 0.00531 0.00023 -0.00469 -0.00149 -0.00617 -0.00085 D14 3.13430 0.00018 0.00099 0.00377 0.00476 3.13906 D15 -3.12959 0.00041 0.00169 -0.00490 -0.00317 -3.13276 D16 -0.00060 0.00036 0.00737 0.00037 0.00775 0.00715 D17 1.12670 -0.00003 0.00085 -0.00692 -0.00602 1.12068 D18 -3.02439 -0.00012 -0.00453 -0.01236 -0.01683 -3.04121 D19 -0.90802 0.00015 -0.00009 -0.00705 -0.00715 -0.91518 D20 -2.02146 -0.00020 -0.00541 -0.00358 -0.00897 -2.03043 D21 0.11064 -0.00029 -0.01078 -0.00902 -0.01978 0.09086 D22 2.22700 -0.00002 -0.00635 -0.00371 -0.01011 2.21690 D23 0.00160 -0.00036 0.01100 -0.02137 -0.01038 -0.00877 D24 3.12564 0.00016 -0.00827 0.01999 0.01174 3.13737 D25 -3.12818 -0.00032 0.00576 -0.02627 -0.02061 3.13440 D26 -0.00414 0.00020 -0.01351 0.01508 0.00151 -0.00263 D27 -1.74593 0.00024 0.01509 0.02049 0.03571 -1.71022 D28 0.39000 0.00079 0.01492 0.02119 0.03614 0.42614 D29 2.39221 0.00045 0.01310 0.02042 0.03344 2.42565 D30 1.38338 0.00020 0.02060 0.02562 0.04636 1.42973 D31 -2.76388 0.00075 0.02043 0.02632 0.04678 -2.71709 D32 -0.76167 0.00041 0.01861 0.02555 0.04409 -0.71758 D33 0.00019 0.00014 -0.00943 0.02076 0.01132 0.01151 D34 -3.13031 0.00001 -0.00456 0.01729 0.01273 -3.11758 D35 -3.12384 -0.00037 0.00985 -0.02061 -0.01079 -3.13464 D36 0.02884 -0.00050 0.01472 -0.02408 -0.00939 0.01946 D37 -0.49842 -0.00005 -0.00385 -0.00094 -0.00477 -0.50319 D38 1.52631 -0.00105 -0.01111 -0.01448 -0.02576 1.50056 D39 1.65979 0.00004 -0.00334 -0.00317 -0.00643 1.65336 D40 -2.59867 -0.00096 -0.01060 -0.01671 -0.02742 -2.62608 D41 -2.63495 -0.00007 -0.00699 -0.00558 -0.01249 -2.64744 D42 -0.61022 -0.00107 -0.01425 -0.01913 -0.03348 -0.64370 D43 -0.95738 -0.00010 -0.03131 -0.02786 -0.05900 -1.01638 D44 1.20635 0.00004 -0.03251 -0.02929 -0.06181 1.14454 D45 -3.06305 0.00011 -0.03056 -0.02769 -0.05808 -3.12113 D46 0.95993 0.00010 0.02318 0.01632 0.03909 0.99902 D47 -0.96618 -0.00190 0.01728 0.01229 0.02931 -0.93687 Item Value Threshold Converged? Maximum Force 0.005114 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.133305 0.001800 NO RMS Displacement 0.024153 0.001200 NO Predicted change in Energy=-2.143142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088240 -0.356798 -0.171307 2 6 0 -1.696682 -0.380670 -0.177140 3 6 0 -0.948841 0.811978 -0.074436 4 6 0 -1.633323 2.032651 0.044160 5 6 0 -3.037655 2.045059 0.057310 6 6 0 -3.764571 0.863065 -0.056176 7 1 0 0.880138 0.282155 -1.058321 8 1 0 -3.652307 -1.286204 -0.240604 9 1 0 -1.178048 -1.333148 -0.284507 10 6 0 0.535249 0.681707 -0.088228 11 6 0 -0.930563 3.357113 0.162614 12 1 0 -3.566731 2.993903 0.153489 13 1 0 -4.852802 0.885915 -0.067319 14 1 0 -0.862423 3.683014 1.220330 15 8 0 0.384384 3.334094 -0.396384 16 16 0 1.479795 2.230900 0.211665 17 8 0 1.589777 2.355910 1.664506 18 1 0 -1.424312 4.150372 -0.437426 19 1 0 0.849781 -0.055719 0.679502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391775 0.000000 3 C 2.439764 1.411462 0.000000 4 C 2.805829 2.424275 1.404501 0.000000 5 C 2.413244 2.781607 2.429196 1.404448 0.000000 6 C 1.399552 2.416128 2.816253 2.433150 1.392263 7 H 4.116197 2.802823 2.143340 3.255332 4.438644 8 H 1.089390 2.156036 3.426181 3.895150 3.400569 9 H 2.148233 1.089827 2.167541 3.412316 3.871339 10 C 3.770287 2.473473 1.489860 2.558375 3.826951 11 C 4.308156 3.830586 2.556215 1.504028 2.484433 12 H 3.400242 3.872227 3.415567 2.161950 1.090631 13 H 2.160748 3.402557 3.904668 3.419427 2.157292 14 H 4.817779 4.377492 3.150671 2.168261 2.960936 15 O 5.072717 4.263610 2.870924 2.441100 3.684806 16 S 5.264009 4.130554 2.827272 3.123918 4.523905 17 O 5.710764 4.656323 3.442705 3.621931 4.908445 18 H 4.811866 4.546678 3.391565 2.181823 2.698144 19 H 4.040115 2.706271 2.134563 3.306168 4.462348 6 7 8 9 10 6 C 0.000000 7 H 4.786969 0.000000 8 H 2.160087 4.865334 0.000000 9 H 3.400822 2.728392 2.475094 0.000000 10 C 4.303762 1.104387 4.629419 2.652085 0.000000 11 C 3.781500 3.771563 5.397302 4.718020 3.060935 12 H 2.150248 5.347589 4.299064 4.961957 4.714968 13 H 1.088529 5.849207 2.487834 4.298283 5.391961 14 H 4.243116 4.449113 5.883104 5.246526 3.560007 15 O 4.841027 3.162003 6.137287 4.923094 2.674486 16 S 5.426425 2.402095 6.238032 4.473562 1.839049 17 O 5.818794 3.495402 6.661372 5.006860 2.643305 18 H 4.053215 4.545229 5.878696 5.491177 3.999182 19 H 4.762103 1.770623 4.757046 2.583259 1.110016 11 12 13 14 15 11 C 0.000000 12 H 2.661087 0.000000 13 H 4.641513 2.479183 0.000000 14 H 1.108881 2.987692 5.040330 0.000000 15 O 1.429019 4.003673 5.790508 2.071240 0.000000 16 S 2.660938 5.104213 6.479862 2.934625 1.669337 17 O 3.100032 5.411079 6.831320 2.823434 2.580133 18 H 1.110448 2.505307 4.748495 1.811711 1.984786 19 H 3.883840 5.392815 5.827853 4.147560 3.586775 16 17 18 19 16 S 0.000000 17 O 1.462351 0.000000 18 H 3.541120 4.089369 0.000000 19 H 2.417523 2.708095 4.910216 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 -3.008249 -0.864062 0.070053 2 6 0 -1.756025 -1.450103 -0.089719 3 6 0 -0.585380 -0.662797 -0.134027 4 6 0 -0.701035 0.730906 -0.004253 5 6 0 -1.968556 1.311669 0.164807 6 6 0 -3.117262 0.525585 0.195521 7 1 0 0.739686 -1.891547 -1.286537 8 1 0 -3.902209 -1.485148 0.113150 9 1 0 -1.681636 -2.531370 -0.203969 10 6 0 0.707040 -1.383639 -0.306417 11 6 0 0.483641 1.657029 -0.034844 12 1 0 -2.055261 2.393813 0.269312 13 1 0 -4.096787 0.987660 0.304661 14 1 0 0.806929 1.930406 0.990030 15 8 0 1.598481 1.101211 -0.735054 16 16 0 2.223811 -0.349586 -0.195762 17 8 0 2.553026 -0.275655 1.227131 18 1 0 0.280579 2.580592 -0.616989 19 1 0 0.790629 -2.183010 0.459190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530302 0.7105720 0.5902393 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 342.0728584164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006446 -0.000666 0.001258 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776186646614E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-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 -0.000565374 -0.000857509 0.001326501 2 6 0.001395008 0.000066033 -0.002418060 3 6 -0.000753695 -0.000881270 0.001113333 4 6 0.002009188 -0.000342853 -0.000759280 5 6 -0.001506378 0.001422277 -0.000328313 6 6 -0.001037149 -0.000108286 -0.000434036 7 1 -0.000233767 -0.000528929 -0.001556156 8 1 0.000252103 0.000109803 -0.000715062 9 1 0.000003416 0.000333761 0.001010295 10 6 0.001826094 0.003989786 0.002368153 11 6 0.000333317 -0.000846153 -0.000753739 12 1 0.000046961 -0.000189964 -0.000078456 13 1 0.000100356 0.000130571 0.000765346 14 1 0.000002829 0.000270332 0.000802782 15 8 -0.002034219 0.003725725 -0.000689292 16 16 0.000580717 -0.007070385 -0.002496424 17 8 -0.000529520 0.001008638 0.002363538 18 1 -0.000265268 0.000153847 0.000198941 19 1 0.000375381 -0.000385425 0.000279929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007070385 RMS 0.001556810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003520484 RMS 0.000697914 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.24D-04 DEPred=-2.14D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 4.0339D+00 5.4554D-01 Trust test= 1.05D+00 RLast= 1.82D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00371 0.00939 0.01076 0.01476 0.01686 Eigenvalues --- 0.01764 0.02052 0.02143 0.02282 0.02763 Eigenvalues --- 0.03462 0.05575 0.06540 0.07412 0.07986 Eigenvalues --- 0.08399 0.11424 0.12242 0.12278 0.12823 Eigenvalues --- 0.14875 0.15999 0.16009 0.16054 0.16437 Eigenvalues --- 0.19435 0.21805 0.21991 0.22731 0.24286 Eigenvalues --- 0.24622 0.30505 0.33366 0.33685 0.33793 Eigenvalues --- 0.34066 0.36590 0.37199 0.37301 0.38445 Eigenvalues --- 0.38768 0.40150 0.43276 0.44973 0.47654 Eigenvalues --- 0.48828 0.50036 0.55960 0.64448 0.76266 Eigenvalues --- 1.16820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-7.91604044D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06878 -0.06878 Iteration 1 RMS(Cart)= 0.01146964 RMS(Int)= 0.00011917 Iteration 2 RMS(Cart)= 0.00012125 RMS(Int)= 0.00004387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.00097 0.00019 0.00178 0.00198 2.63205 R2 2.64477 0.00107 -0.00018 -0.00030 -0.00048 2.64429 R3 2.05865 -0.00018 0.00007 -0.00004 0.00003 2.05868 R4 2.66728 -0.00061 -0.00004 -0.00102 -0.00106 2.66622 R5 2.05948 -0.00039 0.00000 -0.00078 -0.00079 2.05869 R6 2.65412 0.00015 0.00028 0.00096 0.00123 2.65535 R7 2.81543 0.00024 -0.00008 -0.00085 -0.00091 2.81452 R8 2.65402 0.00175 -0.00018 0.00052 0.00033 2.65435 R9 2.84220 0.00013 0.00011 0.00047 0.00055 2.84276 R10 2.63100 0.00084 0.00019 0.00182 0.00201 2.63300 R11 2.06099 -0.00019 0.00000 -0.00072 -0.00072 2.06028 R12 2.05702 -0.00011 0.00005 0.00002 0.00008 2.05710 R13 2.08699 0.00149 -0.00010 0.00218 0.00207 2.08906 R14 3.47530 -0.00352 0.00068 0.00054 0.00124 3.47654 R15 2.09763 0.00056 0.00022 0.00223 0.00245 2.10007 R16 2.09548 0.00085 -0.00006 0.00131 0.00125 2.09673 R17 2.70045 -0.00022 0.00015 0.00068 0.00080 2.70126 R18 2.09844 0.00012 -0.00011 -0.00038 -0.00049 2.09796 R19 3.15459 0.00341 0.00108 0.00991 0.01098 3.16557 R20 2.76344 0.00239 0.00035 0.00415 0.00450 2.76794 A1 2.09263 0.00007 0.00007 0.00048 0.00055 2.09318 A2 2.09763 -0.00024 -0.00022 -0.00206 -0.00229 2.09534 A3 2.09281 0.00017 0.00014 0.00170 0.00183 2.09463 A4 2.11175 0.00008 -0.00009 -0.00084 -0.00109 2.11066 A5 2.08428 0.00018 -0.00007 0.00071 0.00047 2.08475 A6 2.08692 -0.00024 0.00015 0.00084 0.00082 2.08774 A7 2.07409 0.00035 -0.00002 0.00086 0.00083 2.07492 A8 2.04118 -0.00035 0.00009 0.00064 0.00077 2.04194 A9 2.16788 0.00000 -0.00006 -0.00150 -0.00160 2.16629 A10 2.08953 0.00007 0.00008 0.00043 0.00051 2.09004 A11 2.14634 0.00017 -0.00044 -0.00148 -0.00200 2.14433 A12 2.04732 -0.00025 0.00037 0.00104 0.00148 2.04880 A13 2.11041 -0.00039 -0.00010 -0.00113 -0.00138 2.10903 A14 2.08700 0.00025 0.00011 0.00099 0.00101 2.08801 A15 2.08577 0.00014 -0.00001 0.00026 0.00016 2.08592 A16 2.08791 -0.00019 0.00006 0.00050 0.00054 2.08845 A17 2.09505 0.00031 0.00016 0.00171 0.00188 2.09693 A18 2.10016 -0.00012 -0.00022 -0.00218 -0.00239 2.09776 A19 1.92927 -0.00056 0.00038 -0.00163 -0.00123 1.92804 A20 2.02245 0.00034 0.00001 0.00143 0.00140 2.02384 A21 1.91128 0.00000 0.00016 0.00219 0.00235 1.91363 A22 1.86253 0.00022 -0.00079 -0.00337 -0.00414 1.85839 A23 1.85323 0.00012 -0.00020 -0.00122 -0.00142 1.85181 A24 1.87686 -0.00011 0.00040 0.00235 0.00275 1.87961 A25 1.94190 -0.00023 -0.00010 -0.00160 -0.00168 1.94022 A26 1.96596 -0.00018 -0.00044 0.00019 -0.00040 1.96556 A27 1.95925 0.00024 0.00012 0.00008 0.00025 1.95950 A28 1.89792 0.00037 0.00033 0.00093 0.00132 1.89923 A29 1.91006 -0.00012 0.00011 -0.00055 -0.00045 1.90961 A30 1.78163 -0.00004 0.00001 0.00120 0.00125 1.78288 A31 2.06233 -0.00085 -0.00182 -0.01200 -0.01388 2.04844 A32 1.73177 0.00063 -0.00066 0.00099 0.00026 1.73203 A33 1.84694 0.00013 0.00131 0.00780 0.00909 1.85603 A34 1.93343 -0.00093 -0.00148 -0.01669 -0.01812 1.91530 D1 -0.00510 0.00028 -0.00147 0.01696 0.01549 0.01039 D2 -3.12324 -0.00049 0.00094 -0.01801 -0.01708 -3.14032 D3 -3.13018 0.00009 -0.00125 0.00904 0.00781 -3.12237 D4 0.03487 -0.00067 0.00116 -0.02593 -0.02476 0.01011 D5 -0.00454 0.00007 0.00031 0.00527 0.00558 0.00104 D6 3.12459 0.00026 0.00021 0.00793 0.00815 3.13273 D7 3.12058 0.00025 0.00009 0.01313 0.01322 3.13381 D8 -0.03347 0.00045 -0.00001 0.01579 0.01579 -0.01769 D9 0.00776 -0.00047 0.00152 -0.02118 -0.01967 -0.01191 D10 3.14037 -0.00049 0.00133 -0.02078 -0.01947 3.12090 D11 3.12586 0.00030 -0.00089 0.01384 0.01295 3.13881 D12 -0.02471 0.00028 -0.00108 0.01424 0.01315 -0.01156 D13 -0.00085 0.00032 -0.00042 0.00339 0.00298 0.00212 D14 3.13906 -0.00001 0.00033 -0.00206 -0.00172 3.13734 D15 -3.13276 0.00034 -0.00022 0.00294 0.00274 -3.13002 D16 0.00715 0.00001 0.00053 -0.00251 -0.00195 0.00520 D17 1.12068 -0.00019 -0.00041 -0.00420 -0.00460 1.11608 D18 -3.04121 -0.00009 -0.00116 -0.00894 -0.01008 -3.05129 D19 -0.91518 0.00000 -0.00049 -0.00307 -0.00355 -0.91873 D20 -2.03043 -0.00021 -0.00062 -0.00376 -0.00437 -2.03480 D21 0.09086 -0.00011 -0.00136 -0.00850 -0.00984 0.08102 D22 2.21690 -0.00002 -0.00070 -0.00262 -0.00332 2.21358 D23 -0.00877 0.00002 -0.00071 0.01871 0.01799 0.00922 D24 3.13737 -0.00020 0.00081 -0.00993 -0.00912 3.12825 D25 3.13440 0.00033 -0.00142 0.02386 0.02243 -3.12635 D26 -0.00263 0.00011 0.00010 -0.00478 -0.00468 -0.00732 D27 -1.71022 0.00041 0.00246 0.01932 0.02180 -1.68842 D28 0.42614 0.00059 0.00249 0.01948 0.02198 0.44812 D29 2.42565 0.00057 0.00230 0.02116 0.02345 2.44911 D30 1.42973 0.00009 0.00319 0.01399 0.01721 1.44695 D31 -2.71709 0.00026 0.00322 0.01415 0.01740 -2.69970 D32 -0.71758 0.00025 0.00303 0.01584 0.01887 -0.69871 D33 0.01151 -0.00022 0.00078 -0.02314 -0.02236 -0.01085 D34 -3.11758 -0.00042 0.00088 -0.02584 -0.02495 3.14065 D35 -3.13464 0.00000 -0.00074 0.00548 0.00473 -3.12991 D36 0.01946 -0.00020 -0.00065 0.00278 0.00213 0.02159 D37 -0.50319 0.00021 -0.00033 0.00435 0.00402 -0.49916 D38 1.50056 -0.00051 -0.00177 -0.01095 -0.01274 1.48781 D39 1.65336 -0.00011 -0.00044 0.00057 0.00014 1.65350 D40 -2.62608 -0.00084 -0.00189 -0.01473 -0.01663 -2.64271 D41 -2.64744 0.00008 -0.00086 -0.00134 -0.00219 -2.64963 D42 -0.64370 -0.00065 -0.00230 -0.01664 -0.01896 -0.66265 D43 -1.01638 0.00058 -0.00406 -0.01673 -0.02075 -1.03713 D44 1.14454 0.00042 -0.00425 -0.01798 -0.02222 1.12231 D45 -3.12113 0.00042 -0.00400 -0.01765 -0.02161 3.14044 D46 0.99902 -0.00033 0.00269 0.00427 0.00690 1.00593 D47 -0.93687 -0.00048 0.00202 0.00043 0.00241 -0.93446 Item Value Threshold Converged? Maximum Force 0.003520 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.056977 0.001800 NO RMS Displacement 0.011496 0.001200 NO Predicted change in Energy=-1.157553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089775 -0.356836 -0.172604 2 6 0 -1.697303 -0.381438 -0.191791 3 6 0 -0.949315 0.809698 -0.080663 4 6 0 -1.632695 2.031918 0.036043 5 6 0 -3.037218 2.047295 0.042686 6 6 0 -3.764940 0.863068 -0.054168 7 1 0 0.884813 0.277099 -1.052350 8 1 0 -3.652886 -1.286878 -0.241406 9 1 0 -1.179736 -1.335459 -0.285502 10 6 0 0.534324 0.679116 -0.084034 11 6 0 -0.925566 3.353407 0.164953 12 1 0 -3.565475 2.995418 0.145912 13 1 0 -4.853222 0.887132 -0.047110 14 1 0 -0.846336 3.663441 1.227349 15 8 0 0.383563 3.334663 -0.408756 16 16 0 1.479823 2.229588 0.210229 17 8 0 1.572840 2.386061 1.663605 18 1 0 -1.424480 4.156147 -0.417468 19 1 0 0.846210 -0.058142 0.686804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392821 0.000000 3 C 2.439432 1.410901 0.000000 4 C 2.805844 2.424947 1.405151 0.000000 5 C 2.414324 2.783719 2.430267 1.404623 0.000000 6 C 1.399300 2.417201 2.816256 2.433273 1.393325 7 H 4.119852 2.800278 2.142863 3.256046 4.440160 8 H 1.089405 2.155594 3.425020 3.895196 3.402420 9 H 2.149115 1.089410 2.167199 3.412886 3.873108 10 C 3.770296 2.473164 1.489378 2.557433 3.826732 11 C 4.308556 3.830393 2.555650 1.504322 2.485951 12 H 3.400787 3.873921 3.416578 2.162416 1.090252 13 H 2.161701 3.404413 3.904820 3.418954 2.156829 14 H 4.812018 4.370257 3.140915 2.167819 2.969060 15 O 5.074151 4.264561 2.873962 2.441370 3.682779 16 S 5.264730 4.131974 2.828677 3.123649 4.523821 17 O 5.712717 4.668553 3.447993 3.612455 4.898446 18 H 4.816658 4.551378 3.396755 2.182058 2.694425 19 H 4.039775 2.710334 2.136834 3.307085 4.464165 6 7 8 9 10 6 C 0.000000 7 H 4.791653 0.000000 8 H 2.160990 4.867686 0.000000 9 H 3.401517 2.729609 2.474020 0.000000 10 C 4.303301 1.105484 4.628457 2.652753 0.000000 11 C 3.783101 3.771335 5.397744 4.717306 3.056976 12 H 2.150985 5.350715 4.300664 4.963302 4.714497 13 H 1.088571 5.857277 2.490959 4.300145 5.391687 14 H 4.242950 4.434097 5.877041 5.233438 3.540077 15 O 4.841962 3.164516 6.138368 4.926371 2.679572 16 S 5.426309 2.400074 6.238125 4.475328 1.839708 17 O 5.810521 3.506781 6.665415 5.022490 2.654510 18 H 4.056367 4.558830 5.884158 5.498641 4.004727 19 H 4.760292 1.771590 4.755337 2.584836 1.111311 11 12 13 14 15 11 C 0.000000 12 H 2.664140 0.000000 13 H 4.642625 2.477987 0.000000 14 H 1.109542 3.001580 5.038579 0.000000 15 O 1.429445 4.002205 5.791814 2.073062 0.000000 16 S 2.655356 5.103495 6.478879 2.915730 1.675148 17 O 3.069813 5.392309 6.816716 2.770276 2.570780 18 H 1.110190 2.499710 4.751831 1.811750 1.985934 19 H 3.879457 5.392565 5.823719 4.123964 3.595194 16 17 18 19 16 S 0.000000 17 O 1.464731 0.000000 18 H 3.541273 4.055614 0.000000 19 H 2.421218 2.730615 4.912808 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 -3.011395 -0.856747 0.075829 2 6 0 -1.762032 -1.447969 -0.095927 3 6 0 -0.588584 -0.665556 -0.134553 4 6 0 -0.698803 0.729805 -0.010985 5 6 0 -1.964369 1.317459 0.150169 6 6 0 -3.114893 0.533155 0.200334 7 1 0 0.737602 -1.906110 -1.272147 8 1 0 -3.906447 -1.476100 0.121503 9 1 0 -1.690688 -2.530678 -0.193219 10 6 0 0.702456 -1.390660 -0.294818 11 6 0 0.492567 1.647987 -0.034683 12 1 0 -2.046609 2.399202 0.258413 13 1 0 -4.090353 0.999594 0.326423 14 1 0 0.821198 1.904506 0.993560 15 8 0 1.600202 1.093080 -0.747798 16 16 0 2.222912 -0.359895 -0.193524 17 8 0 2.550256 -0.247012 1.229690 18 1 0 0.293289 2.581250 -0.601986 19 1 0 0.782071 -2.186729 0.476511 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2538766 0.7104443 0.5905694 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 342.0717331635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002999 0.000017 0.000909 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777387501459E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 -0.000008330 -0.000709124 0.000143836 2 6 0.000604871 0.000178483 0.000221751 3 6 -0.001023136 -0.000439110 0.000617769 4 6 0.001733606 -0.000364911 -0.001300281 5 6 -0.000954121 0.000277955 0.001894071 6 6 -0.000665639 0.000430000 -0.000963252 7 1 -0.000337987 -0.000485632 -0.001205324 8 1 0.000113980 0.000208790 -0.000394136 9 1 0.000007373 0.000297484 0.000033212 10 6 0.002946999 0.004006267 0.002421507 11 6 0.000154635 -0.000589647 -0.000885504 12 1 0.000020375 -0.000037953 -0.000713776 13 1 0.000147144 -0.000025631 0.000388520 14 1 0.000034476 0.000280569 0.000621267 15 8 -0.001673783 0.002191134 -0.000338856 16 16 -0.000426017 -0.005683812 -0.001002326 17 8 -0.000553661 -0.000054432 0.000444196 18 1 -0.000181231 0.000206736 0.000137407 19 1 0.000060448 0.000312833 -0.000120082 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683812 RMS 0.001259963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004409282 RMS 0.000589043 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.20D-04 DEPred=-1.16D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 4.0339D+00 3.1143D-01 Trust test= 1.04D+00 RLast= 1.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00380 0.00942 0.01073 0.01510 0.01610 Eigenvalues --- 0.01835 0.02119 0.02262 0.02635 0.02965 Eigenvalues --- 0.03243 0.05361 0.06156 0.07147 0.07998 Eigenvalues --- 0.08268 0.11811 0.12218 0.12302 0.12945 Eigenvalues --- 0.15152 0.16000 0.16007 0.16037 0.16635 Eigenvalues --- 0.19397 0.21700 0.21989 0.22727 0.24264 Eigenvalues --- 0.24608 0.30519 0.33367 0.33685 0.33809 Eigenvalues --- 0.34030 0.36682 0.37166 0.37255 0.38161 Eigenvalues --- 0.39072 0.40237 0.43036 0.44918 0.47666 Eigenvalues --- 0.48763 0.49497 0.53899 0.65029 0.74564 Eigenvalues --- 1.16830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-4.63411207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02396 0.10565 -0.12961 Iteration 1 RMS(Cart)= 0.00578223 RMS(Int)= 0.00003567 Iteration 2 RMS(Cart)= 0.00002588 RMS(Int)= 0.00002891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00029 0.00040 0.00004 0.00044 2.63249 R2 2.64429 0.00064 -0.00036 0.00038 0.00003 2.64432 R3 2.05868 -0.00021 0.00012 -0.00047 -0.00035 2.05833 R4 2.66622 -0.00058 -0.00011 -0.00026 -0.00037 2.66585 R5 2.05869 -0.00026 -0.00003 -0.00059 -0.00062 2.05807 R6 2.65535 -0.00035 0.00055 -0.00098 -0.00042 2.65493 R7 2.81452 0.00043 -0.00018 0.00044 0.00030 2.81481 R8 2.65435 0.00105 -0.00033 0.00167 0.00133 2.65569 R9 2.84276 -0.00017 0.00021 -0.00019 0.00000 2.84276 R10 2.63300 0.00019 0.00041 0.00001 0.00042 2.63343 R11 2.06028 -0.00011 -0.00002 -0.00051 -0.00053 2.05974 R12 2.05710 -0.00015 0.00010 -0.00034 -0.00024 2.05686 R13 2.08906 0.00113 -0.00015 0.00260 0.00246 2.09152 R14 3.47654 -0.00441 0.00131 -0.00473 -0.00340 3.47314 R15 2.10007 -0.00027 0.00047 0.00014 0.00060 2.10068 R16 2.09673 0.00068 -0.00008 0.00153 0.00146 2.09819 R17 2.70126 -0.00043 0.00030 -0.00034 -0.00007 2.70119 R18 2.09796 0.00016 -0.00021 0.00023 0.00002 2.09797 R19 3.16557 0.00231 0.00231 0.00195 0.00423 3.16981 R20 2.76794 0.00040 0.00076 0.00198 0.00274 2.77068 A1 2.09318 0.00000 0.00015 0.00011 0.00026 2.09344 A2 2.09534 -0.00001 -0.00047 -0.00014 -0.00061 2.09473 A3 2.09463 0.00001 0.00031 0.00006 0.00036 2.09500 A4 2.11066 0.00015 -0.00019 -0.00030 -0.00049 2.11017 A5 2.08475 0.00008 -0.00013 0.00072 0.00061 2.08536 A6 2.08774 -0.00023 0.00030 -0.00040 -0.00008 2.08766 A7 2.07492 0.00020 -0.00002 0.00077 0.00073 2.07565 A8 2.04194 -0.00019 0.00018 0.00021 0.00042 2.04236 A9 2.16629 -0.00001 -0.00016 -0.00092 -0.00111 2.16518 A10 2.09004 0.00003 0.00016 -0.00023 -0.00005 2.08999 A11 2.14433 0.00010 -0.00088 0.00110 0.00014 2.14447 A12 2.04880 -0.00014 0.00072 -0.00090 -0.00011 2.04869 A13 2.10903 -0.00018 -0.00021 -0.00042 -0.00065 2.10838 A14 2.08801 0.00012 0.00024 0.00018 0.00041 2.08842 A15 2.08592 0.00007 -0.00001 0.00043 0.00041 2.08634 A16 2.08845 -0.00019 0.00012 0.00014 0.00026 2.08871 A17 2.09693 0.00011 0.00035 0.00004 0.00038 2.09732 A18 2.09776 0.00008 -0.00047 -0.00014 -0.00061 2.09715 A19 1.92804 -0.00069 0.00069 -0.00417 -0.00346 1.92458 A20 2.02384 0.00036 0.00005 0.00075 0.00077 2.02461 A21 1.91363 0.00007 0.00036 0.00085 0.00121 1.91485 A22 1.85839 0.00035 -0.00159 0.00257 0.00099 1.85938 A23 1.85181 0.00017 -0.00041 0.00045 0.00004 1.85186 A24 1.87961 -0.00027 0.00082 -0.00038 0.00044 1.88005 A25 1.94022 -0.00016 -0.00023 -0.00068 -0.00088 1.93934 A26 1.96556 -0.00035 -0.00085 0.00157 0.00057 1.96613 A27 1.95950 0.00038 0.00024 0.00028 0.00056 1.96006 A28 1.89923 0.00026 0.00065 -0.00059 0.00012 1.89935 A29 1.90961 -0.00016 0.00019 -0.00134 -0.00116 1.90845 A30 1.78288 0.00004 0.00006 0.00079 0.00088 1.78376 A31 2.04844 -0.00035 -0.00376 -0.00061 -0.00446 2.04398 A32 1.73203 0.00054 -0.00124 0.00394 0.00262 1.73464 A33 1.85603 -0.00075 0.00269 -0.00186 0.00080 1.85683 A34 1.91530 -0.00027 -0.00322 -0.00493 -0.00811 1.90720 D1 0.01039 -0.00020 -0.00240 -0.00505 -0.00744 0.00295 D2 -3.14032 -0.00001 0.00136 -0.00296 -0.00160 3.14126 D3 -3.12237 -0.00028 -0.00216 -0.00772 -0.00988 -3.13225 D4 0.01011 -0.00010 0.00160 -0.00564 -0.00405 0.00606 D5 0.00104 0.00000 0.00072 0.00288 0.00360 0.00464 D6 3.13273 0.00016 0.00059 0.00834 0.00894 -3.14152 D7 3.13381 0.00009 0.00048 0.00556 0.00604 3.13985 D8 -0.01769 0.00025 0.00035 0.01102 0.01137 -0.00631 D9 -0.01191 0.00007 0.00239 0.00051 0.00289 -0.00902 D10 3.12090 0.00019 0.00203 0.00810 0.01012 3.13103 D11 3.13881 -0.00011 -0.00137 -0.00159 -0.00296 3.13586 D12 -0.01156 0.00001 -0.00173 0.00600 0.00427 -0.00728 D13 0.00212 0.00024 -0.00073 0.00612 0.00540 0.00752 D14 3.13734 0.00001 0.00058 0.00070 0.00129 3.13863 D15 -3.13002 0.00011 -0.00035 -0.00206 -0.00239 -3.13241 D16 0.00520 -0.00012 0.00096 -0.00747 -0.00650 -0.00130 D17 1.11608 -0.00024 -0.00089 -0.00586 -0.00674 1.10933 D18 -3.05129 -0.00006 -0.00242 -0.00521 -0.00762 -3.05891 D19 -0.91873 -0.00009 -0.00101 -0.00449 -0.00549 -0.92423 D20 -2.03480 -0.00011 -0.00127 0.00217 0.00091 -2.03389 D21 0.08102 0.00007 -0.00280 0.00283 0.00004 0.08105 D22 2.21358 0.00004 -0.00139 0.00355 0.00216 2.21573 D23 0.00922 -0.00044 -0.00091 -0.00835 -0.00927 -0.00006 D24 3.12825 0.00016 0.00130 0.00140 0.00271 3.13096 D25 -3.12635 -0.00022 -0.00213 -0.00324 -0.00538 -3.13174 D26 -0.00732 0.00038 0.00008 0.00652 0.00659 -0.00072 D27 -1.68842 0.00034 0.00515 0.00525 0.01042 -1.67799 D28 0.44812 0.00030 0.00521 0.00512 0.01034 0.45846 D29 2.44911 0.00038 0.00490 0.00730 0.01218 2.46129 D30 1.44695 0.00011 0.00642 -0.00004 0.00641 1.45335 D31 -2.69970 0.00008 0.00648 -0.00018 0.00632 -2.69338 D32 -0.69871 0.00015 0.00617 0.00200 0.00816 -0.69055 D33 -0.01085 0.00032 0.00093 0.00381 0.00475 -0.00610 D34 3.14065 0.00016 0.00105 -0.00165 -0.00060 3.14006 D35 -3.12991 -0.00028 -0.00129 -0.00593 -0.00722 -3.13713 D36 0.02159 -0.00044 -0.00117 -0.01139 -0.01256 0.00903 D37 -0.49916 0.00021 -0.00052 0.00298 0.00246 -0.49670 D38 1.48781 -0.00010 -0.00364 -0.00141 -0.00508 1.48274 D39 1.65350 -0.00017 -0.00083 0.00006 -0.00075 1.65274 D40 -2.64271 -0.00048 -0.00395 -0.00432 -0.00829 -2.65100 D41 -2.64963 0.00008 -0.00167 0.00163 -0.00003 -2.64965 D42 -0.66265 -0.00024 -0.00479 -0.00275 -0.00756 -0.67021 D43 -1.03713 0.00069 -0.00814 0.00496 -0.00315 -1.04028 D44 1.12231 0.00043 -0.00854 0.00474 -0.00381 1.11851 D45 3.14044 0.00038 -0.00805 0.00336 -0.00465 3.13580 D46 1.00593 -0.00028 0.00523 -0.00760 -0.00243 1.00349 D47 -0.93446 0.00039 0.00386 -0.00576 -0.00194 -0.93640 Item Value Threshold Converged? Maximum Force 0.004409 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.026860 0.001800 NO RMS Displacement 0.005784 0.001200 NO Predicted change in Energy=-4.794161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090276 -0.356640 -0.176512 2 6 0 -1.697504 -0.382796 -0.186721 3 6 0 -0.949634 0.808045 -0.074118 4 6 0 -1.632023 2.030960 0.038335 5 6 0 -3.037236 2.047216 0.045978 6 6 0 -3.765131 0.863333 -0.056838 7 1 0 0.879204 0.271937 -1.050811 8 1 0 -3.653339 -1.285674 -0.255620 9 1 0 -1.179994 -1.336525 -0.279908 10 6 0 0.534232 0.678389 -0.080882 11 6 0 -0.924135 3.352091 0.166751 12 1 0 -3.565114 2.995849 0.143316 13 1 0 -4.853264 0.887961 -0.048390 14 1 0 -0.838602 3.658322 1.230565 15 8 0 0.381456 3.335892 -0.414951 16 16 0 1.479792 2.228694 0.202627 17 8 0 1.571591 2.397314 1.656185 18 1 0 -1.427329 4.157370 -0.408456 19 1 0 0.849933 -0.056442 0.691178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393055 0.000000 3 C 2.439124 1.410706 0.000000 4 C 2.805940 2.425109 1.404927 0.000000 5 C 2.414714 2.784599 2.430648 1.405328 0.000000 6 C 1.399317 2.417600 2.816093 2.433631 1.393550 7 H 4.112940 2.795487 2.141492 3.253715 4.437687 8 H 1.089221 2.155279 3.424416 3.895149 3.402749 9 H 2.149428 1.089082 2.166702 3.412560 3.873662 10 C 3.770608 2.473450 1.489535 2.556623 3.826900 11 C 4.308676 3.830460 2.555550 1.504322 2.486459 12 H 3.401021 3.874549 3.416796 2.163070 1.089969 13 H 2.161845 3.404817 3.904533 3.419117 2.156557 14 H 4.813504 4.367727 3.136655 2.167772 2.972019 15 O 5.073911 4.266474 2.877147 2.441805 3.682471 16 S 5.264335 4.131184 2.827886 3.122416 4.523386 17 O 5.716297 4.670363 3.446201 3.607602 4.894550 18 H 4.816169 4.553599 3.399699 2.182463 2.692779 19 H 4.045770 2.714157 2.138097 3.308104 4.466738 6 7 8 9 10 6 C 0.000000 7 H 4.786186 0.000000 8 H 2.161075 4.858233 0.000000 9 H 3.401774 2.724287 2.473987 0.000000 10 C 4.303405 1.106784 4.628588 2.652934 0.000000 11 C 3.783539 3.771185 5.397760 4.716788 3.055624 12 H 2.151207 5.347672 4.300973 4.963605 4.714395 13 H 1.088445 5.851967 2.491476 4.300564 5.391668 14 H 4.246639 4.429801 5.880016 5.229395 3.533351 15 O 4.841072 3.168579 6.137086 4.928270 2.682772 16 S 5.425933 2.400148 6.237772 4.474158 1.837908 17 O 5.811036 3.510621 6.672278 5.026055 2.654849 18 H 4.054581 4.563913 5.882619 5.500962 4.007285 19 H 4.764906 1.772912 4.763077 2.588866 1.111630 11 12 13 14 15 11 C 0.000000 12 H 2.665001 0.000000 13 H 4.642874 2.477755 0.000000 14 H 1.110313 3.009128 5.042632 0.000000 15 O 1.429408 4.000338 5.790426 2.073698 0.000000 16 S 2.653710 5.103247 6.478285 2.911262 1.677389 17 O 3.059193 5.388205 6.816340 2.753238 2.566506 18 H 1.110199 2.494736 4.749286 1.811640 1.986598 19 H 3.878200 5.395301 5.827977 4.116012 3.598739 16 17 18 19 16 S 0.000000 17 O 1.466182 0.000000 18 H 3.541831 4.044015 0.000000 19 H 2.420175 2.733669 4.914400 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 -3.012907 -0.854218 0.070974 2 6 0 -1.763136 -1.448186 -0.089893 3 6 0 -0.589002 -0.667057 -0.126468 4 6 0 -0.697466 0.728717 -0.008692 5 6 0 -1.962834 1.318729 0.151541 6 6 0 -3.114853 0.535835 0.195257 7 1 0 0.730506 -1.910911 -1.265640 8 1 0 -3.909368 -1.471904 0.105953 9 1 0 -1.692512 -2.530755 -0.185586 10 6 0 0.701737 -1.392719 -0.288082 11 6 0 0.495221 1.645185 -0.032493 12 1 0 -2.044409 2.400917 0.252771 13 1 0 -4.089505 1.003714 0.321171 14 1 0 0.827292 1.896335 0.996802 15 8 0 1.599996 1.092353 -0.751559 16 16 0 2.221660 -0.363447 -0.196751 17 8 0 2.551386 -0.237940 1.226351 18 1 0 0.295428 2.582206 -0.593400 19 1 0 0.784392 -2.187476 0.484738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2555033 0.7105802 0.5905809 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 342.0822834521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000879 -0.000091 0.000243 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778059324466E-01 A.U. after 14 cycles NFock= 13 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 0.000238203 -0.000691902 0.000209410 2 6 0.000264126 0.000349670 -0.000192741 3 6 -0.000816015 -0.000271958 0.000322801 4 6 0.001004781 -0.000222739 -0.000713533 5 6 -0.000360335 -0.000044203 0.000843478 6 6 -0.000455589 0.000613963 -0.000358689 7 1 -0.000306744 -0.000311381 -0.000707359 8 1 0.000029613 0.000138924 -0.000185399 9 1 0.000024263 0.000135434 0.000123585 10 6 0.002851278 0.003464439 0.001928785 11 6 0.000067559 -0.000329761 -0.000557589 12 1 0.000010977 -0.000002022 -0.000354082 13 1 0.000080279 -0.000052043 0.000137584 14 1 0.000047121 0.000203653 0.000369895 15 8 -0.001525005 0.001453463 -0.000366239 16 16 -0.000580410 -0.004593238 0.000178249 17 8 -0.000407032 -0.000402515 -0.000548978 18 1 -0.000102759 0.000143878 0.000095742 19 1 -0.000064311 0.000418339 -0.000224918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593238 RMS 0.001000931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004111287 RMS 0.000507609 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.72D-05 DEPred=-4.79D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 4.0339D+00 1.3668D-01 Trust test= 1.40D+00 RLast= 4.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00384 0.00953 0.01089 0.01392 0.01593 Eigenvalues --- 0.01849 0.02137 0.02269 0.02629 0.02868 Eigenvalues --- 0.03198 0.05274 0.06087 0.07015 0.08012 Eigenvalues --- 0.08245 0.10993 0.12183 0.12319 0.12677 Eigenvalues --- 0.15029 0.16000 0.16006 0.16054 0.16540 Eigenvalues --- 0.18780 0.21582 0.21988 0.22759 0.24124 Eigenvalues --- 0.24570 0.30470 0.33357 0.33683 0.33756 Eigenvalues --- 0.34012 0.36271 0.36815 0.37214 0.37422 Eigenvalues --- 0.38869 0.40369 0.43377 0.44851 0.47661 Eigenvalues --- 0.48794 0.48894 0.51657 0.66435 0.72947 Eigenvalues --- 1.03678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.82675301D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.38354 -1.36019 -0.29806 0.27471 Iteration 1 RMS(Cart)= 0.00575645 RMS(Int)= 0.00006689 Iteration 2 RMS(Cart)= 0.00002640 RMS(Int)= 0.00006161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00005 -0.00008 -0.00004 -0.00014 2.63236 R2 2.64432 0.00056 0.00076 0.00137 0.00211 2.64644 R3 2.05833 -0.00012 -0.00074 0.00016 -0.00058 2.05775 R4 2.66585 -0.00046 -0.00036 -0.00039 -0.00075 2.66510 R5 2.05807 -0.00012 -0.00086 0.00012 -0.00074 2.05733 R6 2.65493 -0.00033 -0.00167 0.00021 -0.00147 2.65346 R7 2.81481 0.00039 0.00072 0.00071 0.00136 2.81618 R8 2.65569 0.00041 0.00256 -0.00043 0.00215 2.65783 R9 2.84276 -0.00026 -0.00041 -0.00024 -0.00061 2.84215 R10 2.63343 -0.00004 -0.00013 -0.00016 -0.00030 2.63313 R11 2.05974 -0.00004 -0.00075 0.00012 -0.00063 2.05912 R12 2.05686 -0.00008 -0.00054 0.00016 -0.00038 2.05648 R13 2.09152 0.00064 0.00386 0.00040 0.00426 2.09578 R14 3.47314 -0.00411 -0.00739 -0.00349 -0.01093 3.46221 R15 2.10068 -0.00045 0.00003 -0.00045 -0.00043 2.10025 R16 2.09819 0.00041 0.00227 0.00026 0.00253 2.10072 R17 2.70119 -0.00042 -0.00066 -0.00030 -0.00090 2.70029 R18 2.09797 0.00010 0.00044 -0.00020 0.00023 2.09820 R19 3.16981 0.00189 0.00179 0.00163 0.00345 3.17325 R20 2.77068 -0.00062 0.00252 -0.00038 0.00214 2.77282 A1 2.09344 -0.00007 0.00008 -0.00009 -0.00002 2.09342 A2 2.09473 0.00007 -0.00003 0.00020 0.00016 2.09489 A3 2.09500 0.00000 -0.00002 -0.00009 -0.00012 2.09487 A4 2.11017 0.00012 -0.00035 -0.00020 -0.00057 2.10960 A5 2.08536 0.00003 0.00114 0.00018 0.00128 2.08663 A6 2.08766 -0.00016 -0.00070 0.00001 -0.00073 2.08693 A7 2.07565 0.00011 0.00112 0.00031 0.00143 2.07708 A8 2.04236 -0.00015 0.00025 0.00004 0.00020 2.04256 A9 2.16518 0.00003 -0.00132 -0.00036 -0.00165 2.16352 A10 2.08999 0.00005 -0.00038 0.00015 -0.00028 2.08971 A11 2.14447 0.00002 0.00190 -0.00056 0.00149 2.14596 A12 2.04869 -0.00007 -0.00158 0.00042 -0.00131 2.04738 A13 2.10838 -0.00005 -0.00056 -0.00006 -0.00064 2.10774 A14 2.08842 0.00003 0.00014 -0.00008 -0.00003 2.08840 A15 2.08634 0.00002 0.00061 0.00018 0.00070 2.08704 A16 2.08871 -0.00017 0.00015 -0.00010 0.00005 2.08875 A17 2.09732 0.00005 -0.00006 -0.00009 -0.00017 2.09715 A18 2.09715 0.00012 -0.00003 0.00018 0.00013 2.09729 A19 1.92458 -0.00057 -0.00635 -0.00188 -0.00826 1.91632 A20 2.02461 0.00035 0.00105 -0.00015 0.00097 2.02558 A21 1.91485 0.00005 0.00108 0.00018 0.00128 1.91613 A22 1.85938 0.00029 0.00444 0.00148 0.00590 1.86528 A23 1.85186 0.00015 0.00082 0.00019 0.00100 1.85286 A24 1.88005 -0.00026 -0.00093 0.00027 -0.00067 1.87938 A25 1.93934 -0.00006 -0.00086 0.00030 -0.00062 1.93872 A26 1.96613 -0.00038 0.00256 -0.00190 0.00098 1.96711 A27 1.96006 0.00033 0.00028 0.00098 0.00117 1.96123 A28 1.89935 0.00018 -0.00111 0.00051 -0.00072 1.89862 A29 1.90845 -0.00013 -0.00204 -0.00035 -0.00237 1.90608 A30 1.78376 0.00008 0.00119 0.00047 0.00158 1.78534 A31 2.04398 -0.00015 0.00076 -0.00310 -0.00216 2.04181 A32 1.73464 0.00035 0.00627 -0.00054 0.00590 1.74054 A33 1.85683 -0.00076 -0.00393 -0.00015 -0.00398 1.85285 A34 1.90720 0.00000 -0.00572 -0.00118 -0.00702 1.90018 D1 0.00295 -0.00002 -0.00407 0.00326 -0.00080 0.00215 D2 3.14126 -0.00004 -0.00637 0.00166 -0.00469 3.13657 D3 -3.13225 -0.00009 -0.00851 -0.00028 -0.00880 -3.14105 D4 0.00606 -0.00011 -0.01081 -0.00188 -0.01269 -0.00663 D5 0.00464 -0.00003 0.00388 -0.00352 0.00034 0.00499 D6 -3.14152 0.00003 0.01171 -0.00711 0.00460 -3.13691 D7 3.13985 0.00004 0.00832 0.00002 0.00834 -3.13500 D8 -0.00631 0.00010 0.01616 -0.00356 0.01260 0.00628 D9 -0.00902 -0.00003 -0.00253 0.00122 -0.00131 -0.01033 D10 3.13103 0.00003 0.00825 -0.00220 0.00609 3.13711 D11 3.13586 -0.00001 -0.00023 0.00282 0.00258 3.13844 D12 -0.00728 0.00005 0.01055 -0.00060 0.00997 0.00269 D13 0.00752 0.00012 0.00923 -0.00539 0.00384 0.01135 D14 3.13863 -0.00002 0.00043 -0.00426 -0.00384 3.13479 D15 -3.13241 0.00006 -0.00237 -0.00171 -0.00411 -3.13652 D16 -0.00130 -0.00008 -0.01117 -0.00058 -0.01178 -0.01308 D17 1.10933 -0.00014 -0.00778 0.00227 -0.00552 1.10381 D18 -3.05891 0.00004 -0.00615 0.00264 -0.00354 -3.06244 D19 -0.92423 -0.00002 -0.00572 0.00303 -0.00268 -0.92691 D20 -2.03389 -0.00008 0.00362 -0.00134 0.00228 -2.03162 D21 0.08105 0.00010 0.00525 -0.00097 0.00426 0.08532 D22 2.21573 0.00004 0.00568 -0.00058 0.00512 2.22085 D23 -0.00006 -0.00018 -0.00956 0.00519 -0.00435 -0.00440 D24 3.13096 0.00009 0.00031 0.00934 0.00965 3.14060 D25 -3.13174 -0.00004 -0.00127 0.00413 0.00288 -3.12885 D26 -0.00072 0.00022 0.00860 0.00827 0.01688 0.01615 D27 -1.67799 0.00025 0.00512 0.00551 0.01058 -1.66741 D28 0.45846 0.00016 0.00489 0.00503 0.00989 0.46835 D29 2.46129 0.00022 0.00821 0.00503 0.01327 2.47456 D30 1.45335 0.00011 -0.00347 0.00662 0.00309 1.45645 D31 -2.69338 0.00002 -0.00370 0.00614 0.00240 -2.69098 D32 -0.69055 0.00008 -0.00038 0.00614 0.00578 -0.68477 D33 -0.00610 0.00013 0.00293 -0.00070 0.00224 -0.00387 D34 3.14006 0.00007 -0.00490 0.00289 -0.00202 3.13804 D35 -3.13713 -0.00013 -0.00691 -0.00483 -0.01174 3.13431 D36 0.00903 -0.00019 -0.01475 -0.00125 -0.01600 -0.00697 D37 -0.49670 0.00016 0.00481 -0.00124 0.00360 -0.49311 D38 1.48274 0.00006 -0.00025 -0.00278 -0.00296 1.47978 D39 1.65274 -0.00013 0.00073 -0.00263 -0.00191 1.65083 D40 -2.65100 -0.00023 -0.00433 -0.00418 -0.00847 -2.65947 D41 -2.64965 0.00006 0.00334 -0.00158 0.00176 -2.64790 D42 -0.67021 -0.00004 -0.00171 -0.00313 -0.00480 -0.67502 D43 -1.04028 0.00054 0.01136 -0.00684 0.00447 -1.03582 D44 1.11851 0.00032 0.01120 -0.00738 0.00382 1.12232 D45 3.13580 0.00029 0.00902 -0.00735 0.00160 3.13740 D46 1.00349 -0.00013 -0.01395 0.00526 -0.00855 0.99494 D47 -0.93640 0.00056 -0.01068 0.00604 -0.00452 -0.94092 Item Value Threshold Converged? Maximum Force 0.004111 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.027427 0.001800 NO RMS Displacement 0.005758 0.001200 NO Predicted change in Energy=-4.455154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089117 -0.357123 -0.175190 2 6 0 -1.696399 -0.383442 -0.182050 3 6 0 -0.949553 0.807603 -0.069785 4 6 0 -1.630618 2.030846 0.037274 5 6 0 -3.036960 2.047858 0.044737 6 6 0 -3.764628 0.864033 -0.058230 7 1 0 0.869532 0.268379 -1.054938 8 1 0 -3.652111 -1.285128 -0.262207 9 1 0 -1.177726 -1.336724 -0.268549 10 6 0 0.535154 0.679594 -0.080740 11 6 0 -0.923920 3.351851 0.169713 12 1 0 -3.564220 2.997721 0.128802 13 1 0 -4.852556 0.888225 -0.048109 14 1 0 -0.836345 3.653318 1.236118 15 8 0 0.380377 3.340601 -0.413839 16 16 0 1.478302 2.225795 0.195693 17 8 0 1.568161 2.394809 1.650468 18 1 0 -1.430010 4.160648 -0.398207 19 1 0 0.855266 -0.053566 0.690769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392983 0.000000 3 C 2.438325 1.410309 0.000000 4 C 2.806199 2.425123 1.404149 0.000000 5 C 2.415578 2.785634 2.430764 1.406464 0.000000 6 C 1.400434 2.418491 2.815665 2.434045 1.393393 7 H 4.103183 2.787617 2.137839 3.248072 4.431310 8 H 1.088912 2.155058 3.423503 3.895101 3.403149 9 H 2.149825 1.088691 2.165573 3.411622 3.874311 10 C 3.770815 2.473892 1.490256 2.555461 3.827256 11 C 4.308540 3.830519 2.555623 1.504000 2.486153 12 H 3.401927 3.875261 3.416509 2.163802 1.089637 13 H 2.162581 3.405349 3.903896 3.419614 2.156330 14 H 4.811487 4.364210 3.133096 2.168066 2.973146 15 O 5.076170 4.270272 2.881521 2.441939 3.682346 16 S 5.260260 4.126686 2.824221 3.119052 4.521287 17 O 5.709325 4.661991 3.437641 3.600980 4.889365 18 H 4.817948 4.557022 3.403177 2.183104 2.691165 19 H 4.049714 2.716914 2.139492 3.309298 4.470208 6 7 8 9 10 6 C 0.000000 7 H 4.777413 0.000000 8 H 2.161749 4.846345 0.000000 9 H 3.402885 2.717724 2.474931 0.000000 10 C 4.303796 1.109039 4.628851 2.652314 0.000000 11 C 3.782965 3.771476 5.397329 4.715848 3.054927 12 H 2.151225 5.339354 4.301559 4.963934 4.714073 13 H 1.088244 5.842962 2.492061 4.301554 5.391847 14 H 4.246209 4.429081 5.878926 5.223129 3.529612 15 O 4.841582 3.176291 6.138512 4.932156 2.686237 16 S 5.422840 2.401282 6.233570 4.467834 1.832125 17 O 5.805305 3.511269 6.667197 5.014665 2.646913 18 H 4.053850 4.568255 5.883257 5.504685 4.010037 19 H 4.769320 1.775202 4.768790 2.588405 1.111405 11 12 13 14 15 11 C 0.000000 12 H 2.664257 0.000000 13 H 4.642314 2.478120 0.000000 14 H 1.111653 3.016166 5.042314 0.000000 15 O 1.428933 3.996483 5.790639 2.073780 0.000000 16 S 2.653176 5.101702 6.475206 2.911682 1.679214 17 O 3.052710 5.387050 6.810329 2.745393 2.562561 18 H 1.110322 2.486964 4.748173 1.811309 1.987518 19 H 3.877353 5.399816 5.831993 4.110954 3.600840 16 17 18 19 16 S 0.000000 17 O 1.467314 0.000000 18 H 3.543255 4.037858 0.000000 19 H 2.414283 2.724662 4.916092 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 -3.011492 -0.854910 0.069616 2 6 0 -1.761287 -1.448949 -0.086935 3 6 0 -0.587975 -0.667238 -0.122151 4 6 0 -0.695835 0.728206 -0.009294 5 6 0 -1.962085 1.319331 0.149847 6 6 0 -3.113963 0.536414 0.191812 7 1 0 0.721526 -1.909462 -1.267771 8 1 0 -3.908492 -1.471719 0.095452 9 1 0 -1.688553 -2.531499 -0.176618 10 6 0 0.703825 -1.391729 -0.287155 11 6 0 0.496267 1.645040 -0.027283 12 1 0 -2.044280 2.402262 0.238234 13 1 0 -4.088515 1.003791 0.318630 14 1 0 0.827527 1.890490 1.005090 15 8 0 1.602367 1.097568 -0.747469 16 16 0 2.218978 -0.365354 -0.200286 17 8 0 2.545805 -0.239420 1.224613 18 1 0 0.296768 2.586790 -0.580565 19 1 0 0.790268 -2.187164 0.484228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2546671 0.7117856 0.5911040 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 342.1455882243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000380 0.000133 0.000057 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778656714263E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077006 0.000085172 -0.000228057 2 6 -0.000282994 0.000185135 0.000210866 3 6 -0.000134250 0.000103929 0.000105052 4 6 -0.000188052 0.000062044 0.000058054 5 6 0.000313352 -0.000385411 -0.000329661 6 6 0.000120942 0.000046559 0.000077900 7 1 -0.000036204 0.000044039 0.000142980 8 1 -0.000058110 0.000033301 0.000167892 9 1 0.000001702 -0.000090149 -0.000085231 10 6 0.001627994 0.001950546 0.000331831 11 6 0.000041536 0.000151339 0.000007283 12 1 -0.000034553 0.000039572 0.000180515 13 1 0.000015505 -0.000074709 -0.000068126 14 1 0.000006729 -0.000021418 -0.000082600 15 8 -0.001248209 0.000764648 -0.000648200 16 16 -0.000076577 -0.002676251 0.001276454 17 8 -0.000034823 -0.000374140 -0.000985890 18 1 0.000018364 0.000011311 0.000023950 19 1 -0.000129359 0.000144484 -0.000155011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676251 RMS 0.000591395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002381491 RMS 0.000319802 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -5.97D-05 DEPred=-4.46D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 4.0339D+00 1.6014D-01 Trust test= 1.34D+00 RLast= 5.34D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00375 0.00952 0.01093 0.01400 0.01629 Eigenvalues --- 0.01835 0.02130 0.02266 0.02695 0.02925 Eigenvalues --- 0.03160 0.05135 0.06092 0.06953 0.08005 Eigenvalues --- 0.08323 0.10026 0.12177 0.12294 0.12659 Eigenvalues --- 0.14949 0.16000 0.16009 0.16078 0.16486 Eigenvalues --- 0.18758 0.21543 0.21989 0.22769 0.24050 Eigenvalues --- 0.24582 0.30457 0.33351 0.33680 0.33728 Eigenvalues --- 0.34031 0.35440 0.36771 0.37206 0.37344 Eigenvalues --- 0.38724 0.40222 0.43027 0.44784 0.47651 Eigenvalues --- 0.47997 0.48804 0.51102 0.66294 0.71248 Eigenvalues --- 0.93447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.19879904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02039 0.26136 -0.28586 -0.06713 0.07123 Iteration 1 RMS(Cart)= 0.00145263 RMS(Int)= 0.00001604 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00001596 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00017 -0.00008 -0.00004 -0.00012 2.63224 R2 2.64644 -0.00028 0.00024 -0.00025 -0.00001 2.64642 R3 2.05775 -0.00001 -0.00018 0.00006 -0.00012 2.05763 R4 2.66510 0.00008 -0.00007 -0.00001 -0.00007 2.66502 R5 2.05733 0.00009 -0.00018 0.00015 -0.00003 2.05730 R6 2.65346 -0.00011 -0.00044 0.00008 -0.00036 2.65309 R7 2.81618 0.00030 0.00020 0.00051 0.00070 2.81687 R8 2.65783 -0.00027 0.00060 -0.00030 0.00031 2.65814 R9 2.84215 -0.00014 -0.00012 -0.00004 -0.00015 2.84200 R10 2.63313 -0.00017 -0.00009 -0.00005 -0.00015 2.63299 R11 2.05912 0.00007 -0.00016 0.00017 0.00001 2.05912 R12 2.05648 -0.00002 -0.00013 0.00005 -0.00008 2.05640 R13 2.09578 -0.00015 0.00088 -0.00003 0.00085 2.09663 R14 3.46221 -0.00238 -0.00189 -0.00266 -0.00457 3.45765 R15 2.10025 -0.00024 -0.00007 -0.00019 -0.00026 2.09999 R16 2.10072 -0.00008 0.00052 -0.00004 0.00047 2.10119 R17 2.70029 -0.00016 -0.00019 -0.00018 -0.00036 2.69993 R18 2.09820 -0.00001 0.00012 -0.00014 -0.00002 2.09819 R19 3.17325 0.00154 0.00010 0.00205 0.00216 3.17541 R20 2.77282 -0.00102 0.00044 -0.00066 -0.00022 2.77260 A1 2.09342 -0.00004 -0.00001 -0.00006 -0.00007 2.09335 A2 2.09489 0.00010 0.00007 0.00024 0.00030 2.09519 A3 2.09487 -0.00006 -0.00005 -0.00017 -0.00023 2.09464 A4 2.10960 0.00009 -0.00005 0.00012 0.00006 2.10966 A5 2.08663 -0.00009 0.00027 -0.00023 0.00003 2.08666 A6 2.08693 0.00000 -0.00020 0.00012 -0.00009 2.08684 A7 2.07708 -0.00014 0.00026 -0.00009 0.00016 2.07724 A8 2.04256 -0.00001 0.00003 0.00016 0.00016 2.04272 A9 2.16352 0.00014 -0.00028 -0.00007 -0.00034 2.16318 A10 2.08971 -0.00003 -0.00010 -0.00012 -0.00024 2.08947 A11 2.14596 -0.00011 0.00053 -0.00046 0.00011 2.14607 A12 2.04738 0.00014 -0.00044 0.00059 0.00011 2.04749 A13 2.10774 0.00014 -0.00009 0.00023 0.00013 2.10787 A14 2.08840 -0.00007 -0.00001 -0.00006 -0.00009 2.08831 A15 2.08704 -0.00007 0.00014 -0.00016 -0.00004 2.08700 A16 2.08875 -0.00002 0.00001 -0.00006 -0.00005 2.08871 A17 2.09715 -0.00007 -0.00007 -0.00019 -0.00026 2.09688 A18 2.09729 0.00009 0.00007 0.00025 0.00031 2.09759 A19 1.91632 -0.00012 -0.00154 -0.00043 -0.00198 1.91434 A20 2.02558 0.00029 0.00022 0.00028 0.00051 2.02609 A21 1.91613 -0.00009 0.00019 -0.00044 -0.00025 1.91589 A22 1.86528 -0.00001 0.00124 0.00013 0.00137 1.86665 A23 1.85286 0.00003 0.00024 -0.00023 0.00001 1.85287 A24 1.87938 -0.00012 -0.00032 0.00068 0.00037 1.87975 A25 1.93872 0.00002 -0.00015 -0.00009 -0.00026 1.93847 A26 1.96711 -0.00029 0.00064 -0.00083 -0.00011 1.96700 A27 1.96123 0.00014 0.00005 0.00048 0.00050 1.96174 A28 1.89862 0.00011 -0.00033 0.00037 0.00001 1.89863 A29 1.90608 -0.00003 -0.00048 -0.00019 -0.00067 1.90541 A30 1.78534 0.00005 0.00026 0.00030 0.00054 1.78588 A31 2.04181 0.00002 0.00064 -0.00135 -0.00068 2.04114 A32 1.74054 -0.00007 0.00154 -0.00051 0.00107 1.74161 A33 1.85285 -0.00020 -0.00125 0.00052 -0.00071 1.85214 A34 1.90018 0.00017 -0.00082 -0.00050 -0.00135 1.89883 D1 0.00215 -0.00001 -0.00066 -0.00084 -0.00149 0.00066 D2 3.13657 0.00001 -0.00145 0.00007 -0.00137 3.13520 D3 -3.14105 0.00007 -0.00170 0.00180 0.00009 -3.14096 D4 -0.00663 0.00009 -0.00250 0.00271 0.00021 -0.00642 D5 0.00499 0.00002 0.00068 0.00000 0.00068 0.00567 D6 -3.13691 0.00001 0.00236 0.00131 0.00367 -3.13324 D7 -3.13500 -0.00006 0.00173 -0.00263 -0.00090 -3.13590 D8 0.00628 -0.00007 0.00341 -0.00132 0.00209 0.00837 D9 -0.01033 0.00000 -0.00070 0.00084 0.00014 -0.01019 D10 3.13711 0.00001 0.00168 0.00200 0.00369 3.14081 D11 3.13844 -0.00002 0.00009 -0.00007 0.00002 3.13846 D12 0.00269 -0.00001 0.00248 0.00109 0.00358 0.00627 D13 0.01135 0.00000 0.00203 -0.00002 0.00200 0.01335 D14 3.13479 0.00004 -0.00005 0.00034 0.00028 3.13507 D15 -3.13652 -0.00001 -0.00054 -0.00127 -0.00182 -3.13834 D16 -0.01308 0.00002 -0.00262 -0.00091 -0.00353 -0.01661 D17 1.10381 0.00002 -0.00156 -0.00086 -0.00243 1.10138 D18 -3.06244 0.00012 -0.00098 -0.00083 -0.00182 -3.06426 D19 -0.92691 0.00010 -0.00108 -0.00007 -0.00115 -0.92806 D20 -2.03162 0.00003 0.00096 0.00036 0.00132 -2.03030 D21 0.08532 0.00013 0.00155 0.00039 0.00193 0.08725 D22 2.22085 0.00011 0.00145 0.00115 0.00260 2.22345 D23 -0.00440 0.00000 -0.00204 -0.00081 -0.00284 -0.00724 D24 3.14060 -0.00008 0.00016 -0.00375 -0.00359 3.13702 D25 -3.12885 -0.00003 -0.00008 -0.00113 -0.00121 -3.13006 D26 0.01615 -0.00010 0.00211 -0.00408 -0.00197 0.01419 D27 -1.66741 0.00006 0.00052 0.00272 0.00323 -1.66418 D28 0.46835 0.00001 0.00045 0.00253 0.00297 0.47132 D29 2.47456 -0.00001 0.00122 0.00269 0.00392 2.47848 D30 1.45645 0.00009 -0.00150 0.00307 0.00154 1.45799 D31 -2.69098 0.00004 -0.00157 0.00288 0.00129 -2.68969 D32 -0.68477 0.00001 -0.00080 0.00303 0.00224 -0.68253 D33 -0.00387 -0.00001 0.00067 0.00082 0.00149 -0.00238 D34 3.13804 -0.00001 -0.00101 -0.00049 -0.00151 3.13653 D35 3.13431 0.00007 -0.00152 0.00376 0.00224 3.13655 D36 -0.00697 0.00007 -0.00321 0.00245 -0.00076 -0.00772 D37 -0.49311 0.00001 0.00109 -0.00091 0.00019 -0.49291 D38 1.47978 0.00010 0.00040 -0.00149 -0.00108 1.47870 D39 1.65083 0.00004 0.00021 -0.00118 -0.00097 1.64985 D40 -2.65947 0.00014 -0.00049 -0.00176 -0.00224 -2.66172 D41 -2.64790 0.00001 0.00093 -0.00106 -0.00013 -2.64803 D42 -0.67502 0.00011 0.00023 -0.00165 -0.00140 -0.67642 D43 -1.03582 0.00014 0.00349 -0.00297 0.00050 -1.03531 D44 1.12232 0.00005 0.00350 -0.00339 0.00010 1.12243 D45 3.13740 0.00008 0.00295 -0.00331 -0.00038 3.13702 D46 0.99494 0.00012 -0.00367 0.00234 -0.00130 0.99364 D47 -0.94092 0.00032 -0.00274 0.00214 -0.00056 -0.94148 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.006294 0.001800 NO RMS Displacement 0.001453 0.001200 NO Predicted change in Energy=-8.436242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088853 -0.356977 -0.176670 2 6 0 -1.696188 -0.383335 -0.180485 3 6 0 -0.949505 0.807703 -0.067540 4 6 0 -1.630409 2.031011 0.037250 5 6 0 -3.036920 2.047811 0.044245 6 6 0 -3.764493 0.864159 -0.060328 7 1 0 0.867072 0.267657 -1.055178 8 1 0 -3.651929 -1.284822 -0.264075 9 1 0 -1.177332 -1.336658 -0.265219 10 6 0 0.535605 0.680219 -0.080043 11 6 0 -0.923849 3.351985 0.169832 12 1 0 -3.564262 2.997486 0.129938 13 1 0 -4.852380 0.887855 -0.049161 14 1 0 -0.835340 3.652583 1.236666 15 8 0 0.379783 3.341118 -0.414746 16 16 0 1.478024 2.224440 0.193932 17 8 0 1.567786 2.394268 1.648499 18 1 0 -1.430672 4.161580 -0.396276 19 1 0 0.856491 -0.052788 0.691089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392919 0.000000 3 C 2.438277 1.410270 0.000000 4 C 2.806298 2.425037 1.403957 0.000000 5 C 2.415472 2.785414 2.430568 1.406629 0.000000 6 C 1.400428 2.418380 2.815563 2.434210 1.393316 7 H 4.100157 2.785531 2.137061 3.246572 4.429315 8 H 1.088848 2.155131 3.423504 3.895137 3.402901 9 H 2.149774 1.088676 2.165471 3.411446 3.874076 10 C 3.771181 2.474295 1.490624 2.555389 3.827360 11 C 4.308561 3.830384 2.555460 1.503920 2.486305 12 H 3.401830 3.875050 3.416299 2.163897 1.089641 13 H 2.162381 3.405101 3.903741 3.419849 2.156413 14 H 4.811695 4.363256 3.131666 2.168001 2.973906 15 O 5.075827 4.270373 2.881970 2.441629 3.682007 16 S 5.259033 4.125082 2.822838 3.118384 4.520877 17 O 5.708316 4.659805 3.434929 3.599518 4.888454 18 H 4.818210 4.557775 3.404127 2.183383 2.691117 19 H 4.051083 2.717549 2.139529 3.309742 4.470969 6 7 8 9 10 6 C 0.000000 7 H 4.774614 0.000000 8 H 2.161551 4.843285 0.000000 9 H 3.402790 2.716146 2.475141 0.000000 10 C 4.304075 1.109489 4.629330 2.652590 0.000000 11 C 3.783055 3.771090 5.397283 4.715601 3.054631 12 H 2.151135 5.337901 4.301290 4.963707 4.714098 13 H 1.088202 5.840278 2.491544 4.301292 5.392073 14 H 4.247050 4.428146 5.879061 5.221603 3.528195 15 O 4.841070 3.177069 6.138137 4.932398 2.686390 16 S 5.422084 2.400528 6.232264 4.465776 1.829709 17 O 5.804698 3.510462 6.666264 5.011766 2.644091 18 H 4.053710 4.569071 5.883430 5.505631 4.010751 19 H 4.770630 1.775457 4.770335 2.588297 1.111266 11 12 13 14 15 11 C 0.000000 12 H 2.664402 0.000000 13 H 4.642548 2.478280 0.000000 14 H 1.111903 3.016788 5.043182 0.000000 15 O 1.428743 3.996279 5.790309 2.073812 0.000000 16 S 2.653476 5.101602 6.474532 2.911793 1.680355 17 O 3.051544 5.385890 6.809542 2.743716 2.562198 18 H 1.110312 2.486809 4.748247 1.811077 1.987774 19 H 3.877343 5.400196 5.833008 4.109710 3.601211 16 17 18 19 16 S 0.000000 17 O 1.467196 0.000000 18 H 3.544202 4.036737 0.000000 19 H 2.412309 2.722252 4.916744 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 -3.011076 -0.855302 0.067852 2 6 0 -1.760440 -1.449072 -0.085676 3 6 0 -0.587324 -0.667087 -0.119762 4 6 0 -0.695541 0.728283 -0.008733 5 6 0 -1.962211 1.319012 0.149978 6 6 0 -3.114002 0.535996 0.189895 7 1 0 0.719656 -1.908445 -1.267744 8 1 0 -3.908031 -1.472094 0.092963 9 1 0 -1.687144 -2.531683 -0.173972 10 6 0 0.705015 -1.390997 -0.286419 11 6 0 0.496287 1.645354 -0.026077 12 1 0 -2.044557 2.401772 0.240346 13 1 0 -4.088689 1.002702 0.317780 14 1 0 0.827895 1.889345 1.006799 15 8 0 1.602018 1.098926 -0.747244 16 16 0 2.218219 -0.365915 -0.201232 17 8 0 2.545024 -0.239616 1.223518 18 1 0 0.296592 2.588291 -0.577244 19 1 0 0.792194 -2.186851 0.484248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2548934 0.7120959 0.5912443 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 342.1689985704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000007 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778767723312E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086242 0.000061967 -0.000113656 2 6 -0.000251340 0.000113674 0.000196163 3 6 0.000043272 0.000105461 -0.000202387 4 6 -0.000428447 0.000109166 0.000226017 5 6 0.000384053 -0.000321424 -0.000340326 6 6 0.000120005 0.000040629 0.000281284 7 1 0.000020612 0.000085913 0.000266282 8 1 -0.000051310 -0.000006855 0.000125461 9 1 0.000002377 -0.000106114 -0.000095254 10 6 0.001022565 0.001338990 -0.000016617 11 6 0.000057380 0.000227016 0.000183426 12 1 -0.000027417 0.000050762 0.000110588 13 1 -0.000009909 -0.000034095 -0.000177127 14 1 0.000006167 -0.000051632 -0.000158947 15 8 -0.001022134 0.000511223 -0.000617852 16 16 0.000048381 -0.001839335 0.001185659 17 8 0.000063299 -0.000286206 -0.000757569 18 1 0.000036245 -0.000026426 -0.000012650 19 1 -0.000100040 0.000027287 -0.000082493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839335 RMS 0.000442891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592723 RMS 0.000236121 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.11D-05 DEPred=-8.44D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 4.0339D+00 4.4824D-02 Trust test= 1.32D+00 RLast= 1.49D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00374 0.01006 0.01137 0.01599 0.01664 Eigenvalues --- 0.01802 0.02116 0.02387 0.02731 0.02994 Eigenvalues --- 0.03204 0.05031 0.06059 0.06946 0.08005 Eigenvalues --- 0.08370 0.09994 0.12160 0.12302 0.12793 Eigenvalues --- 0.15192 0.16000 0.16012 0.16040 0.16704 Eigenvalues --- 0.18951 0.21484 0.21990 0.22711 0.23766 Eigenvalues --- 0.24613 0.29477 0.30841 0.33372 0.33686 Eigenvalues --- 0.33852 0.34048 0.36741 0.37205 0.37365 Eigenvalues --- 0.38720 0.40250 0.41003 0.43886 0.45596 Eigenvalues --- 0.47687 0.48804 0.50529 0.57094 0.66625 Eigenvalues --- 0.76030 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-9.33226480D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84998 -0.68180 -0.48063 0.28825 0.02420 Iteration 1 RMS(Cart)= 0.00181961 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 -0.00015 -0.00031 0.00006 -0.00025 2.63198 R2 2.64642 -0.00018 0.00035 -0.00036 -0.00001 2.64641 R3 2.05763 0.00002 -0.00009 0.00003 -0.00006 2.05757 R4 2.66502 0.00012 -0.00005 0.00002 -0.00002 2.66500 R5 2.05730 0.00010 0.00006 0.00012 0.00019 2.05749 R6 2.65309 0.00001 -0.00045 0.00029 -0.00016 2.65293 R7 2.81687 0.00018 0.00075 0.00027 0.00102 2.81789 R8 2.65814 -0.00036 0.00020 -0.00035 -0.00015 2.65799 R9 2.84200 -0.00008 -0.00024 0.00018 -0.00006 2.84194 R10 2.63299 -0.00014 -0.00036 0.00009 -0.00027 2.63271 R11 2.05912 0.00007 0.00008 0.00014 0.00022 2.05934 R12 2.05640 0.00001 -0.00006 0.00001 -0.00004 2.05636 R13 2.09663 -0.00026 0.00062 -0.00016 0.00046 2.09709 R14 3.45765 -0.00159 -0.00469 -0.00210 -0.00679 3.45086 R15 2.09999 -0.00010 -0.00054 0.00027 -0.00027 2.09972 R16 2.10119 -0.00017 0.00034 -0.00021 0.00013 2.10132 R17 2.69993 -0.00011 -0.00045 -0.00011 -0.00057 2.69937 R18 2.09819 -0.00003 0.00003 -0.00013 -0.00010 2.09809 R19 3.17541 0.00124 0.00082 0.00287 0.00370 3.17911 R20 2.77260 -0.00078 -0.00080 -0.00013 -0.00093 2.77167 A1 2.09335 -0.00004 -0.00016 -0.00001 -0.00017 2.09318 A2 2.09519 0.00007 0.00053 -0.00001 0.00052 2.09571 A3 2.09464 -0.00003 -0.00037 0.00002 -0.00035 2.09429 A4 2.10966 0.00005 0.00014 0.00006 0.00020 2.10986 A5 2.08666 -0.00008 0.00004 -0.00029 -0.00025 2.08642 A6 2.08684 0.00003 -0.00019 0.00024 0.00005 2.08688 A7 2.07724 -0.00012 0.00013 -0.00011 0.00002 2.07727 A8 2.04272 -0.00001 0.00002 0.00012 0.00015 2.04287 A9 2.16318 0.00013 -0.00018 0.00001 -0.00017 2.16301 A10 2.08947 -0.00001 -0.00025 -0.00007 -0.00032 2.08915 A11 2.14607 -0.00012 0.00035 -0.00066 -0.00030 2.14577 A12 2.04749 0.00013 -0.00013 0.00074 0.00061 2.04811 A13 2.10787 0.00012 0.00024 0.00015 0.00041 2.10828 A14 2.08831 -0.00007 -0.00023 0.00000 -0.00022 2.08809 A15 2.08700 -0.00006 -0.00005 -0.00015 -0.00018 2.08682 A16 2.08871 0.00000 -0.00013 0.00000 -0.00013 2.08858 A17 2.09688 -0.00005 -0.00042 0.00001 -0.00041 2.09647 A18 2.09759 0.00005 0.00053 0.00000 0.00054 2.09813 A19 1.91434 -0.00002 -0.00196 0.00018 -0.00178 1.91256 A20 2.02609 0.00023 0.00032 0.00051 0.00083 2.02692 A21 1.91589 -0.00010 -0.00043 -0.00064 -0.00107 1.91481 A22 1.86665 -0.00005 0.00194 -0.00034 0.00160 1.86825 A23 1.85287 0.00000 0.00020 -0.00065 -0.00046 1.85241 A24 1.87975 -0.00008 -0.00001 0.00085 0.00085 1.88060 A25 1.93847 0.00005 -0.00001 0.00004 0.00004 1.93850 A26 1.96700 -0.00022 -0.00009 -0.00070 -0.00079 1.96622 A27 1.96174 0.00006 0.00044 0.00007 0.00052 1.96225 A28 1.89863 0.00006 -0.00018 0.00034 0.00015 1.89879 A29 1.90541 0.00000 -0.00059 0.00008 -0.00051 1.90490 A30 1.78588 0.00004 0.00042 0.00020 0.00062 1.78650 A31 2.04114 0.00004 0.00079 -0.00159 -0.00080 2.04034 A32 1.74161 -0.00015 0.00108 -0.00094 0.00014 1.74175 A33 1.85214 -0.00004 -0.00174 0.00153 -0.00021 1.85193 A34 1.89883 0.00019 0.00064 -0.00092 -0.00027 1.89855 D1 0.00066 0.00002 0.00055 0.00055 0.00110 0.00176 D2 3.13520 0.00003 -0.00104 0.00298 0.00194 3.13713 D3 -3.14096 0.00004 0.00150 -0.00073 0.00077 -3.14020 D4 -0.00642 0.00006 -0.00009 0.00170 0.00160 -0.00482 D5 0.00567 0.00000 -0.00063 -0.00061 -0.00123 0.00443 D6 -3.13324 -0.00008 0.00091 -0.00401 -0.00311 -3.13635 D7 -3.13590 -0.00002 -0.00157 0.00067 -0.00090 -3.13680 D8 0.00837 -0.00010 -0.00004 -0.00273 -0.00278 0.00560 D9 -0.01019 0.00000 -0.00053 0.00095 0.00043 -0.00976 D10 3.14081 -0.00003 0.00147 -0.00119 0.00028 3.14109 D11 3.13846 -0.00001 0.00106 -0.00147 -0.00041 3.13805 D12 0.00627 -0.00005 0.00306 -0.00362 -0.00056 0.00571 D13 0.01335 -0.00004 0.00059 -0.00238 -0.00180 0.01155 D14 3.13507 0.00003 -0.00077 -0.00133 -0.00210 3.13297 D15 -3.13834 -0.00001 -0.00155 -0.00008 -0.00164 -3.13998 D16 -0.01661 0.00007 -0.00291 0.00097 -0.00194 -0.01856 D17 1.10138 0.00006 -0.00077 0.00124 0.00046 1.10185 D18 -3.06426 0.00014 0.00048 0.00129 0.00177 -3.06248 D19 -0.92806 0.00012 0.00037 0.00229 0.00266 -0.92540 D20 -2.03030 0.00002 0.00133 -0.00102 0.00031 -2.02999 D21 0.08725 0.00010 0.00259 -0.00097 0.00162 0.08887 D22 2.22345 0.00009 0.00247 0.00003 0.00250 2.22595 D23 -0.00724 0.00006 -0.00068 0.00236 0.00168 -0.00555 D24 3.13702 0.00000 -0.00205 0.00356 0.00151 3.13852 D25 -3.13006 0.00000 0.00059 0.00138 0.00198 -3.12809 D26 0.01419 -0.00007 -0.00078 0.00258 0.00180 0.01599 D27 -1.66418 0.00001 0.00074 0.00170 0.00244 -1.66174 D28 0.47132 -0.00003 0.00043 0.00167 0.00210 0.47342 D29 2.47848 -0.00008 0.00119 0.00152 0.00271 2.48119 D30 1.45799 0.00008 -0.00059 0.00272 0.00214 1.46013 D31 -2.68969 0.00004 -0.00090 0.00269 0.00179 -2.68790 D32 -0.68253 -0.00001 -0.00013 0.00254 0.00240 -0.68013 D33 -0.00238 -0.00004 0.00070 -0.00085 -0.00015 -0.00254 D34 3.13653 0.00003 -0.00083 0.00256 0.00172 3.13825 D35 3.13655 0.00002 0.00207 -0.00205 0.00002 3.13657 D36 -0.00772 0.00010 0.00054 0.00136 0.00190 -0.00583 D37 -0.49291 -0.00003 -0.00010 -0.00066 -0.00076 -0.49367 D38 1.47870 0.00010 0.00048 -0.00154 -0.00106 1.47764 D39 1.64985 0.00006 -0.00092 -0.00034 -0.00126 1.64859 D40 -2.66172 0.00019 -0.00034 -0.00123 -0.00157 -2.66329 D41 -2.64803 -0.00001 0.00024 -0.00085 -0.00061 -2.64864 D42 -0.67642 0.00013 0.00082 -0.00174 -0.00092 -0.67734 D43 -1.03531 0.00003 0.00266 -0.00335 -0.00069 -1.03600 D44 1.12243 -0.00001 0.00246 -0.00353 -0.00107 1.12136 D45 3.13702 0.00004 0.00192 -0.00321 -0.00129 3.13572 D46 0.99364 0.00017 -0.00195 0.00277 0.00082 0.99446 D47 -0.94148 0.00021 -0.00069 0.00177 0.00108 -0.94041 Item Value Threshold Converged? Maximum Force 0.001593 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.006937 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-8.684681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088285 -0.357111 -0.174805 2 6 0 -1.695743 -0.382801 -0.178990 3 6 0 -0.949365 0.808543 -0.067426 4 6 0 -1.630512 2.031657 0.036904 5 6 0 -3.036956 2.047789 0.042594 6 6 0 -3.764272 0.864042 -0.060768 7 1 0 0.865705 0.268730 -1.056574 8 1 0 -3.651409 -1.285061 -0.260404 9 1 0 -1.176640 -1.336100 -0.263760 10 6 0 0.536333 0.681669 -0.080611 11 6 0 -0.923898 3.352447 0.170662 12 1 0 -3.564677 2.997546 0.126519 13 1 0 -4.852171 0.887234 -0.052256 14 1 0 -0.834306 3.651577 1.237891 15 8 0 0.378904 3.341276 -0.415028 16 16 0 1.477642 2.222231 0.193809 17 8 0 1.566753 2.391100 1.648032 18 1 0 -1.431059 4.163220 -0.393355 19 1 0 0.856584 -0.052691 0.689293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392786 0.000000 3 C 2.438290 1.410258 0.000000 4 C 2.806446 2.424969 1.403871 0.000000 5 C 2.415252 2.784910 2.430199 1.406548 0.000000 6 C 1.400421 2.418142 2.815462 2.434297 1.393173 7 H 4.099175 2.784899 2.136421 3.245721 4.427639 8 H 1.088818 2.155303 3.423661 3.895258 3.402535 9 H 2.149586 1.088775 2.165571 3.411479 3.873672 10 C 3.771710 2.474861 1.491165 2.555679 3.827514 11 C 4.308682 3.830154 2.555148 1.503888 2.486674 12 H 3.401687 3.874662 3.416022 2.163786 1.089758 13 H 2.162107 3.404716 3.903628 3.420050 2.156592 14 H 4.810999 4.361861 3.130484 2.168053 2.975321 15 O 5.075153 4.269499 2.880948 2.440716 3.681117 16 S 5.257050 4.122565 2.820837 3.117941 4.520497 17 O 5.704803 4.655794 3.431928 3.598254 4.887681 18 H 4.819498 4.558763 3.404720 2.183682 2.691469 19 H 4.049856 2.716112 2.139113 3.309949 4.471006 6 7 8 9 10 6 C 0.000000 7 H 4.773125 0.000000 8 H 2.161304 4.842775 0.000000 9 H 3.402598 2.715734 2.475297 0.000000 10 C 4.304517 1.109733 4.630068 2.653152 0.000000 11 C 3.783311 3.770690 5.397371 4.715408 3.054255 12 H 2.150990 5.336144 4.300925 4.963419 4.714284 13 H 1.088179 5.838263 2.490787 4.300869 5.392499 14 H 4.247537 4.426993 5.878039 5.220064 3.526678 15 O 4.840258 3.176334 6.137615 4.931577 2.685169 16 S 5.420992 2.398768 6.230134 4.462769 1.826116 17 O 5.802735 3.508677 6.662244 5.007312 2.640478 18 H 4.054513 4.569687 5.884845 5.506728 4.011190 19 H 4.770252 1.775231 4.768926 2.586397 1.111124 11 12 13 14 15 11 C 0.000000 12 H 2.664885 0.000000 13 H 4.643091 2.478512 0.000000 14 H 1.111973 3.019574 5.044731 0.000000 15 O 1.428444 3.995404 5.789479 2.073719 0.000000 16 S 2.654302 5.102021 6.473739 2.911742 1.682311 17 O 3.051254 5.386496 6.808463 2.742645 2.563208 18 H 1.110262 2.486240 4.748941 1.810762 1.987971 19 H 3.877378 5.400760 5.832944 4.108731 3.600933 16 17 18 19 16 S 0.000000 17 O 1.466704 0.000000 18 H 3.545806 4.036650 0.000000 19 H 2.409665 2.719492 4.917250 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 -3.009732 -0.856773 0.068731 2 6 0 -1.758686 -1.449199 -0.085443 3 6 0 -0.586253 -0.666244 -0.120239 4 6 0 -0.695490 0.728921 -0.008723 5 6 0 -1.962822 1.318309 0.148971 6 6 0 -3.113910 0.534542 0.189426 7 1 0 0.719978 -1.905415 -1.270243 8 1 0 -3.906266 -1.474069 0.095141 9 1 0 -1.684646 -2.531796 -0.174506 10 6 0 0.707140 -1.389127 -0.288005 11 6 0 0.496027 1.646378 -0.024163 12 1 0 -2.046210 2.401192 0.238325 13 1 0 -4.089366 1.000239 0.314906 14 1 0 0.827843 1.888064 1.009263 15 8 0 1.601082 1.100998 -0.746566 16 16 0 2.217420 -0.366277 -0.201219 17 8 0 2.542991 -0.241373 1.223430 18 1 0 0.296375 2.590807 -0.572683 19 1 0 0.793336 -2.186429 0.481070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2544394 0.7125774 0.5915270 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 342.2027943781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 0.000047 -0.000146 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778889343168E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000002918 0.000071889 -0.000126421 2 6 -0.000086900 -0.000001823 0.000139657 3 6 0.000178233 0.000053105 -0.000138871 4 6 -0.000445452 0.000075778 0.000249254 5 6 0.000275886 -0.000088931 -0.000274037 6 6 0.000070086 -0.000033233 0.000146366 7 1 0.000083541 0.000082974 0.000255754 8 1 -0.000019930 -0.000042795 0.000107040 9 1 0.000000197 -0.000069325 -0.000049723 10 6 0.000105651 0.000428160 -0.000396683 11 6 0.000087603 0.000211510 0.000233730 12 1 -0.000007644 0.000024203 0.000113962 13 1 -0.000023331 0.000007479 -0.000085476 14 1 -0.000016674 -0.000074534 -0.000166702 15 8 -0.000544674 0.000212593 -0.000439578 16 16 0.000203079 -0.000583153 0.000691806 17 8 0.000125222 -0.000102000 -0.000246084 18 1 0.000037777 -0.000042693 -0.000048033 19 1 -0.000025588 -0.000129204 0.000034037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691806 RMS 0.000216630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652975 RMS 0.000105708 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.22D-05 DEPred=-8.68D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.0339D+00 4.2381D-02 Trust test= 1.40D+00 RLast= 1.41D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00373 0.01009 0.01175 0.01494 0.01630 Eigenvalues --- 0.01852 0.02108 0.02399 0.02672 0.02978 Eigenvalues --- 0.03221 0.05075 0.06066 0.07001 0.07988 Eigenvalues --- 0.08074 0.11021 0.12074 0.12305 0.12854 Eigenvalues --- 0.14933 0.15928 0.16000 0.16034 0.16289 Eigenvalues --- 0.19108 0.21638 0.21973 0.22213 0.22924 Eigenvalues --- 0.24476 0.24993 0.30642 0.33365 0.33685 Eigenvalues --- 0.33801 0.34029 0.36958 0.37185 0.37401 Eigenvalues --- 0.37937 0.39022 0.40275 0.43600 0.45467 Eigenvalues --- 0.47681 0.48810 0.51396 0.53125 0.66999 Eigenvalues --- 0.74910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.57746067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76625 -0.78597 -0.28103 0.36656 -0.06581 Iteration 1 RMS(Cart)= 0.00151673 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000230 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63198 -0.00003 -0.00012 0.00022 0.00009 2.63208 R2 2.64641 -0.00007 -0.00064 0.00052 -0.00012 2.64629 R3 2.05757 0.00004 0.00011 0.00003 0.00015 2.05771 R4 2.66500 0.00010 0.00019 -0.00026 -0.00007 2.66493 R5 2.05749 0.00006 0.00033 -0.00004 0.00029 2.05778 R6 2.65293 0.00009 0.00030 0.00021 0.00051 2.65344 R7 2.81789 0.00001 0.00038 -0.00013 0.00025 2.81815 R8 2.65799 -0.00027 -0.00068 -0.00023 -0.00091 2.65708 R9 2.84194 0.00000 0.00014 0.00008 0.00022 2.84216 R10 2.63271 -0.00002 -0.00009 0.00018 0.00010 2.63281 R11 2.05934 0.00003 0.00032 -0.00004 0.00028 2.05962 R12 2.05636 0.00002 0.00007 0.00003 0.00009 2.05645 R13 2.09709 -0.00023 -0.00078 0.00006 -0.00073 2.09637 R14 3.45086 -0.00037 -0.00205 -0.00024 -0.00229 3.44857 R15 2.09972 0.00010 -0.00003 0.00038 0.00034 2.10006 R16 2.10132 -0.00018 -0.00057 -0.00011 -0.00069 2.10064 R17 2.69937 -0.00003 -0.00016 -0.00014 -0.00030 2.69907 R18 2.09809 -0.00002 -0.00014 0.00002 -0.00013 2.09796 R19 3.17911 0.00065 0.00203 0.00077 0.00280 3.18191 R20 2.77167 -0.00025 -0.00117 0.00018 -0.00099 2.77068 A1 2.09318 -0.00002 -0.00010 0.00000 -0.00010 2.09308 A2 2.09571 0.00001 0.00030 -0.00025 0.00006 2.09577 A3 2.09429 0.00001 -0.00020 0.00025 0.00005 2.09434 A4 2.10986 0.00000 0.00029 -0.00011 0.00018 2.11004 A5 2.08642 -0.00003 -0.00053 0.00008 -0.00045 2.08597 A6 2.08688 0.00004 0.00025 0.00002 0.00027 2.08716 A7 2.07727 -0.00007 -0.00037 0.00010 -0.00027 2.07699 A8 2.04287 -0.00002 0.00008 -0.00010 -0.00002 2.04284 A9 2.16301 0.00009 0.00030 0.00001 0.00032 2.16333 A10 2.08915 0.00002 -0.00016 0.00021 0.00005 2.08919 A11 2.14577 -0.00009 -0.00067 -0.00021 -0.00087 2.14489 A12 2.04811 0.00007 0.00085 0.00002 0.00087 2.04898 A13 2.10828 0.00005 0.00046 -0.00016 0.00029 2.10857 A14 2.08809 -0.00003 -0.00013 0.00005 -0.00008 2.08800 A15 2.08682 -0.00002 -0.00033 0.00011 -0.00021 2.08661 A16 2.08858 0.00002 -0.00009 -0.00002 -0.00011 2.08846 A17 2.09647 -0.00001 -0.00023 0.00027 0.00004 2.09652 A18 2.09813 -0.00001 0.00033 -0.00026 0.00007 2.09820 A19 1.91256 0.00009 0.00093 0.00029 0.00123 1.91379 A20 2.02692 0.00011 0.00039 0.00009 0.00048 2.02740 A21 1.91481 -0.00008 -0.00112 -0.00029 -0.00141 1.91340 A22 1.86825 -0.00008 -0.00051 0.00003 -0.00048 1.86777 A23 1.85241 -0.00003 -0.00065 -0.00031 -0.00096 1.85145 A24 1.88060 -0.00001 0.00087 0.00016 0.00103 1.88163 A25 1.93850 0.00003 0.00016 -0.00001 0.00015 1.93865 A26 1.96622 -0.00007 -0.00086 -0.00018 -0.00104 1.96518 A27 1.96225 -0.00002 0.00007 -0.00011 -0.00004 1.96222 A28 1.89879 0.00003 0.00034 0.00027 0.00061 1.89940 A29 1.90490 0.00003 0.00026 0.00024 0.00049 1.90539 A30 1.78650 0.00000 0.00005 -0.00020 -0.00015 1.78635 A31 2.04034 0.00002 -0.00024 -0.00045 -0.00069 2.03965 A32 1.74175 -0.00017 -0.00152 -0.00054 -0.00206 1.73969 A33 1.85193 0.00012 0.00110 0.00033 0.00143 1.85336 A34 1.89855 0.00014 0.00140 0.00037 0.00177 1.90032 D1 0.00176 0.00001 0.00062 -0.00030 0.00032 0.00208 D2 3.13713 0.00001 0.00282 -0.00179 0.00102 3.13815 D3 -3.14020 0.00005 0.00258 0.00038 0.00297 -3.13723 D4 -0.00482 0.00005 0.00477 -0.00111 0.00366 -0.00116 D5 0.00443 0.00000 -0.00083 -0.00079 -0.00161 0.00282 D6 -3.13635 -0.00003 -0.00325 0.00081 -0.00244 -3.13880 D7 -3.13680 -0.00004 -0.00278 -0.00147 -0.00425 -3.14105 D8 0.00560 -0.00006 -0.00521 0.00012 -0.00508 0.00051 D9 -0.00976 0.00001 0.00091 0.00133 0.00223 -0.00753 D10 3.14109 -0.00002 -0.00102 0.00079 -0.00024 3.14085 D11 3.13805 0.00001 -0.00129 0.00282 0.00154 3.13959 D12 0.00571 -0.00002 -0.00322 0.00228 -0.00094 0.00478 D13 0.01155 -0.00004 -0.00222 -0.00127 -0.00348 0.00807 D14 3.13297 0.00003 -0.00038 -0.00021 -0.00059 3.13239 D15 -3.13998 -0.00001 -0.00014 -0.00069 -0.00083 -3.14081 D16 -0.01856 0.00006 0.00169 0.00037 0.00207 -0.01649 D17 1.10185 0.00006 0.00162 0.00054 0.00216 1.10400 D18 -3.06248 0.00010 0.00196 0.00088 0.00284 -3.05965 D19 -0.92540 0.00010 0.00250 0.00092 0.00342 -0.92198 D20 -2.02999 0.00003 -0.00042 -0.00003 -0.00045 -2.03044 D21 0.08887 0.00007 -0.00008 0.00031 0.00023 0.08910 D22 2.22595 0.00007 0.00047 0.00035 0.00082 2.22676 D23 -0.00555 0.00005 0.00204 0.00020 0.00224 -0.00331 D24 3.13852 -0.00002 -0.00150 0.00079 -0.00071 3.13782 D25 -3.12809 -0.00002 0.00032 -0.00079 -0.00048 -3.12856 D26 0.01599 -0.00008 -0.00322 -0.00021 -0.00343 0.01256 D27 -1.66174 -0.00004 -0.00069 -0.00019 -0.00088 -1.66262 D28 0.47342 -0.00003 -0.00074 0.00002 -0.00072 0.47271 D29 2.48119 -0.00009 -0.00119 -0.00041 -0.00160 2.47959 D30 1.46013 0.00003 0.00110 0.00085 0.00195 1.46208 D31 -2.68790 0.00004 0.00104 0.00106 0.00211 -2.68579 D32 -0.68013 -0.00002 0.00060 0.00063 0.00123 -0.67890 D33 -0.00254 -0.00003 -0.00051 0.00084 0.00033 -0.00220 D34 3.13825 0.00000 0.00192 -0.00076 0.00116 3.13941 D35 3.13657 0.00003 0.00303 0.00025 0.00328 3.13985 D36 -0.00583 0.00006 0.00545 -0.00134 0.00411 -0.00171 D37 -0.49367 -0.00007 -0.00150 -0.00095 -0.00245 -0.49612 D38 1.47764 0.00005 -0.00024 -0.00065 -0.00089 1.47675 D39 1.64859 0.00005 -0.00042 -0.00048 -0.00090 1.64770 D40 -2.66329 0.00017 0.00085 -0.00018 0.00067 -2.66262 D41 -2.64864 -0.00003 -0.00100 -0.00075 -0.00175 -2.65040 D42 -0.67734 0.00009 0.00027 -0.00046 -0.00019 -0.67753 D43 -1.03600 -0.00007 -0.00209 -0.00098 -0.00307 -1.03908 D44 1.12136 -0.00006 -0.00222 -0.00093 -0.00315 1.11821 D45 3.13572 -0.00001 -0.00177 -0.00064 -0.00241 3.13331 D46 0.99446 0.00014 0.00306 0.00133 0.00439 0.99885 D47 -0.94041 0.00005 0.00207 0.00108 0.00314 -0.93726 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.008057 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-3.039617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088112 -0.357117 -0.174312 2 6 0 -1.695511 -0.382316 -0.178735 3 6 0 -0.949345 0.809237 -0.068463 4 6 0 -1.631173 2.032135 0.037573 5 6 0 -3.037147 2.047802 0.041938 6 6 0 -3.764354 0.863953 -0.061704 7 1 0 0.867284 0.270884 -1.057109 8 1 0 -3.651008 -1.285634 -0.256141 9 1 0 -1.176442 -1.335819 -0.263383 10 6 0 0.536505 0.682540 -0.081517 11 6 0 -0.923906 3.352756 0.170873 12 1 0 -3.565243 2.997342 0.127858 13 1 0 -4.852316 0.887131 -0.055287 14 1 0 -0.833228 3.651777 1.237661 15 8 0 0.377965 3.339824 -0.416466 16 16 0 1.477699 2.221263 0.195557 17 8 0 1.566638 2.389924 1.649284 18 1 0 -1.430847 4.163542 -0.393192 19 1 0 0.855168 -0.053927 0.687295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392836 0.000000 3 C 2.438423 1.410220 0.000000 4 C 2.806437 2.424975 1.404141 0.000000 5 C 2.415160 2.784629 2.430051 1.406068 0.000000 6 C 1.400355 2.418056 2.815548 2.434126 1.393223 7 H 4.101081 2.786777 2.137144 3.246940 4.428309 8 H 1.088895 2.155446 3.423841 3.895330 3.402568 9 H 2.149482 1.088929 2.165832 3.411813 3.873543 10 C 3.771915 2.474927 1.491299 2.556250 3.827554 11 C 4.308839 3.829929 2.554881 1.504006 2.487030 12 H 3.401670 3.874531 3.416032 2.163425 1.089906 13 H 2.162114 3.404726 3.903770 3.419857 2.156722 14 H 4.811382 4.361607 3.130412 2.167987 2.976533 15 O 5.073431 4.267334 2.878668 2.439844 3.680006 16 S 5.256565 4.121647 2.820296 3.118623 4.520788 17 O 5.704247 4.654953 3.432114 3.598836 4.888297 18 H 4.819833 4.558603 3.404212 2.183709 2.691819 19 H 4.047684 2.713634 2.138338 3.309936 4.470331 6 7 8 9 10 6 C 0.000000 7 H 4.774372 0.000000 8 H 2.161337 4.845540 0.000000 9 H 3.402493 2.718144 2.475086 0.000000 10 C 4.304728 1.109349 4.630277 2.653495 0.000000 11 C 3.783699 3.770177 5.397600 4.715409 3.053940 12 H 2.151030 5.337136 4.301011 4.963439 4.714497 13 H 1.088228 5.839283 2.490862 4.300798 5.392767 14 H 4.248743 4.425850 5.877870 5.219870 3.526013 15 O 4.838863 3.173050 6.136220 4.929630 2.682999 16 S 5.421032 2.397031 6.229446 4.461829 1.824906 17 O 5.803063 3.507705 6.660646 5.006391 2.640456 18 H 4.054926 4.568914 5.885696 5.506772 4.010609 19 H 4.769013 1.774428 4.765794 2.583500 1.111307 11 12 13 14 15 11 C 0.000000 12 H 2.665489 0.000000 13 H 4.643583 2.478525 0.000000 14 H 1.111609 3.020572 5.046588 0.000000 15 O 1.428286 3.995307 5.788091 2.073750 0.000000 16 S 2.654918 5.102759 6.473942 2.910796 1.683795 17 O 3.052139 5.387012 6.809327 2.742455 2.565654 18 H 1.110195 2.487400 4.749262 1.810728 1.987676 19 H 3.877793 5.400300 5.832014 4.109236 3.600494 16 17 18 19 16 S 0.000000 17 O 1.466179 0.000000 18 H 3.546649 4.037617 0.000000 19 H 2.409531 2.721033 4.917353 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 -3.009035 -0.857811 0.069439 2 6 0 -1.757585 -1.449309 -0.085467 3 6 0 -0.585712 -0.665643 -0.121568 4 6 0 -0.695932 0.729537 -0.007831 5 6 0 -1.963367 1.317791 0.148988 6 6 0 -3.114134 0.533450 0.189189 7 1 0 0.722774 -1.903292 -1.271992 8 1 0 -3.904903 -1.476037 0.099619 9 1 0 -1.683266 -2.532024 -0.174735 10 6 0 0.708133 -1.387901 -0.289743 11 6 0 0.495713 1.647012 -0.023787 12 1 0 -2.047317 2.400581 0.240717 13 1 0 -4.090050 0.998756 0.312958 14 1 0 0.828564 1.887967 1.009085 15 8 0 1.599045 1.101018 -0.748046 16 16 0 2.217532 -0.366143 -0.200251 17 8 0 2.543084 -0.241667 1.223899 18 1 0 0.295787 2.591454 -0.572050 19 1 0 0.792373 -2.186681 0.478278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2540819 0.7126431 0.5916284 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 342.2087503984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000016 -0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778941948876E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059472 0.000075675 0.000040286 2 6 0.000006152 -0.000049984 0.000024327 3 6 0.000060191 0.000035106 0.000013475 4 6 -0.000025732 -0.000049507 -0.000043781 5 6 -0.000036598 0.000048265 -0.000007500 6 6 0.000032071 -0.000105235 0.000045561 7 1 0.000020608 0.000003355 0.000025649 8 1 0.000008800 0.000003491 -0.000021720 9 1 -0.000006629 0.000009954 -0.000025385 10 6 -0.000130887 0.000074674 -0.000129999 11 6 0.000079997 0.000048784 0.000086538 12 1 0.000006558 -0.000010759 0.000003168 13 1 0.000007199 0.000008710 -0.000020185 14 1 -0.000016873 -0.000012663 -0.000035721 15 8 -0.000118875 0.000083669 -0.000117230 16 16 0.000118132 -0.000066082 0.000060780 17 8 0.000022576 0.000001936 0.000094669 18 1 -0.000008495 -0.000007042 -0.000035698 19 1 0.000041276 -0.000092348 0.000042765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130887 RMS 0.000056592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160427 RMS 0.000028379 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -5.26D-06 DEPred=-3.04D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 4.0339D+00 5.1013D-02 Trust test= 1.73D+00 RLast= 1.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00383 0.01027 0.01199 0.01409 0.01615 Eigenvalues --- 0.01840 0.02107 0.02394 0.02598 0.02887 Eigenvalues --- 0.03184 0.05055 0.06074 0.06966 0.07676 Eigenvalues --- 0.08035 0.10421 0.11809 0.12201 0.12507 Eigenvalues --- 0.14022 0.15926 0.16000 0.16052 0.16108 Eigenvalues --- 0.18795 0.21487 0.21988 0.22486 0.22815 Eigenvalues --- 0.24397 0.24816 0.30554 0.33355 0.33684 Eigenvalues --- 0.33767 0.34060 0.36348 0.37135 0.37241 Eigenvalues --- 0.37684 0.38980 0.40349 0.44053 0.45445 Eigenvalues --- 0.47666 0.48810 0.51012 0.54968 0.66994 Eigenvalues --- 0.75752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.85552726D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89911 0.31331 -0.31059 0.03682 0.06135 Iteration 1 RMS(Cart)= 0.00063165 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63208 0.00002 -0.00004 0.00008 0.00004 2.63212 R2 2.64629 -0.00008 -0.00012 -0.00012 -0.00024 2.64605 R3 2.05771 -0.00001 0.00002 -0.00002 0.00000 2.05771 R4 2.66493 0.00003 0.00006 0.00000 0.00005 2.66498 R5 2.05778 -0.00001 0.00006 -0.00005 0.00001 2.05778 R6 2.65344 -0.00001 0.00004 0.00000 0.00004 2.65348 R7 2.81815 -0.00003 0.00004 -0.00010 -0.00006 2.81809 R8 2.65708 0.00003 -0.00010 0.00004 -0.00006 2.65702 R9 2.84216 0.00004 0.00002 0.00009 0.00011 2.84227 R10 2.63281 0.00002 -0.00003 0.00009 0.00005 2.63286 R11 2.05962 -0.00001 0.00006 -0.00006 0.00000 2.05963 R12 2.05645 -0.00001 0.00001 -0.00002 -0.00001 2.05644 R13 2.09637 -0.00002 -0.00017 0.00003 -0.00014 2.09623 R14 3.44857 0.00005 -0.00009 -0.00004 -0.00013 3.44844 R15 2.10006 0.00010 -0.00004 0.00028 0.00024 2.10030 R16 2.10064 -0.00004 -0.00010 -0.00006 -0.00017 2.10047 R17 2.69907 -0.00001 0.00000 -0.00007 -0.00007 2.69900 R18 2.09796 0.00002 -0.00002 0.00005 0.00003 2.09799 R19 3.18191 0.00016 0.00008 0.00047 0.00055 3.18246 R20 2.77068 0.00010 -0.00021 0.00015 -0.00006 2.77062 A1 2.09308 0.00002 -0.00002 0.00004 0.00003 2.09310 A2 2.09577 -0.00001 0.00007 -0.00012 -0.00005 2.09572 A3 2.09434 0.00000 -0.00005 0.00008 0.00003 2.09437 A4 2.11004 -0.00001 0.00005 -0.00004 0.00001 2.11005 A5 2.08597 0.00000 -0.00009 0.00001 -0.00008 2.08589 A6 2.08716 0.00001 0.00004 0.00003 0.00007 2.08723 A7 2.07699 -0.00001 -0.00007 -0.00001 -0.00008 2.07691 A8 2.04284 0.00000 0.00001 0.00002 0.00002 2.04287 A9 2.16333 0.00002 0.00007 -0.00001 0.00006 2.16339 A10 2.08919 0.00001 -0.00003 0.00006 0.00003 2.08922 A11 2.14489 -0.00001 -0.00008 -0.00008 -0.00015 2.14474 A12 2.04898 0.00000 0.00011 0.00001 0.00012 2.04910 A13 2.10857 -0.00001 0.00008 -0.00008 0.00000 2.10857 A14 2.08800 0.00001 -0.00003 0.00005 0.00002 2.08803 A15 2.08661 0.00001 -0.00006 0.00003 -0.00002 2.08659 A16 2.08846 0.00001 -0.00001 0.00003 0.00002 2.08848 A17 2.09652 0.00000 -0.00005 0.00009 0.00003 2.09655 A18 2.09820 -0.00001 0.00007 -0.00012 -0.00005 2.09816 A19 1.91379 0.00002 0.00020 0.00020 0.00040 1.91419 A20 2.02740 0.00002 0.00002 0.00009 0.00011 2.02751 A21 1.91340 -0.00001 -0.00014 -0.00009 -0.00023 1.91318 A22 1.86777 -0.00001 -0.00011 -0.00004 -0.00015 1.86762 A23 1.85145 -0.00002 -0.00006 -0.00023 -0.00029 1.85115 A24 1.88163 -0.00001 0.00008 0.00004 0.00012 1.88175 A25 1.93865 0.00000 0.00006 -0.00007 -0.00001 1.93864 A26 1.96518 0.00001 -0.00011 0.00008 -0.00003 1.96515 A27 1.96222 -0.00003 -0.00001 -0.00017 -0.00018 1.96204 A28 1.89940 0.00001 0.00001 0.00009 0.00010 1.89950 A29 1.90539 0.00001 0.00005 0.00011 0.00016 1.90555 A30 1.78635 0.00000 0.00000 -0.00003 -0.00004 1.78631 A31 2.03965 -0.00002 0.00010 -0.00020 -0.00010 2.03956 A32 1.73969 -0.00005 -0.00023 -0.00021 -0.00044 1.73925 A33 1.85336 0.00002 0.00012 0.00015 0.00027 1.85363 A34 1.90032 0.00004 0.00033 0.00015 0.00047 1.90079 D1 0.00208 0.00000 0.00040 -0.00007 0.00032 0.00240 D2 3.13815 0.00001 0.00073 0.00043 0.00116 3.13931 D3 -3.13723 -0.00001 0.00039 -0.00056 -0.00016 -3.13739 D4 -0.00116 0.00000 0.00073 -0.00006 0.00067 -0.00048 D5 0.00282 0.00001 -0.00019 0.00048 0.00030 0.00312 D6 -3.13880 -0.00001 -0.00106 0.00036 -0.00070 -3.13950 D7 -3.14105 0.00002 -0.00019 0.00096 0.00078 -3.14028 D8 0.00051 0.00000 -0.00106 0.00084 -0.00022 0.00029 D9 -0.00753 -0.00001 -0.00007 -0.00057 -0.00063 -0.00816 D10 3.14085 -0.00001 -0.00065 -0.00033 -0.00099 3.13986 D11 3.13959 -0.00002 -0.00040 -0.00107 -0.00147 3.13812 D12 0.00478 -0.00002 -0.00099 -0.00083 -0.00182 0.00295 D13 0.00807 0.00001 -0.00046 0.00079 0.00033 0.00840 D14 3.13239 0.00001 -0.00018 0.00017 -0.00001 3.13238 D15 -3.14081 0.00001 0.00017 0.00055 0.00071 -3.14009 D16 -0.01649 0.00001 0.00045 -0.00008 0.00037 -0.01612 D17 1.10400 0.00001 0.00046 0.00006 0.00052 1.10453 D18 -3.05965 0.00003 0.00049 0.00023 0.00072 -3.05893 D19 -0.92198 0.00002 0.00050 0.00028 0.00077 -0.92121 D20 -2.03044 0.00001 -0.00016 0.00031 0.00015 -2.03029 D21 0.08910 0.00003 -0.00013 0.00047 0.00034 0.08944 D22 2.22676 0.00002 -0.00012 0.00052 0.00040 2.22717 D23 -0.00331 0.00000 0.00068 -0.00040 0.00028 -0.00303 D24 3.13782 0.00000 0.00015 -0.00047 -0.00032 3.13750 D25 -3.12856 0.00000 0.00041 0.00019 0.00060 -3.12796 D26 0.01256 0.00000 -0.00011 0.00012 0.00001 0.01257 D27 -1.66262 -0.00002 -0.00036 -0.00016 -0.00052 -1.66314 D28 0.47271 0.00000 -0.00038 -0.00004 -0.00042 0.47229 D29 2.47959 -0.00002 -0.00046 -0.00014 -0.00060 2.47899 D30 1.46208 -0.00001 -0.00008 -0.00077 -0.00085 1.46122 D31 -2.68579 0.00000 -0.00011 -0.00064 -0.00075 -2.68654 D32 -0.67890 -0.00001 -0.00019 -0.00074 -0.00093 -0.67984 D33 -0.00220 -0.00001 -0.00035 -0.00025 -0.00060 -0.00280 D34 3.13941 0.00001 0.00052 -0.00012 0.00040 3.13981 D35 3.13985 -0.00001 0.00017 -0.00017 0.00000 3.13985 D36 -0.00171 0.00001 0.00104 -0.00005 0.00100 -0.00072 D37 -0.49612 -0.00004 -0.00015 -0.00055 -0.00070 -0.49682 D38 1.47675 -0.00001 0.00015 -0.00042 -0.00027 1.47648 D39 1.64770 0.00000 0.00004 -0.00026 -0.00022 1.64748 D40 -2.66262 0.00003 0.00034 -0.00013 0.00021 -2.66241 D41 -2.65040 -0.00003 -0.00005 -0.00053 -0.00057 -2.65097 D42 -0.67753 0.00000 0.00026 -0.00040 -0.00015 -0.67767 D43 -1.03908 -0.00002 -0.00016 -0.00012 -0.00028 -1.03935 D44 1.11821 -0.00001 -0.00015 -0.00008 -0.00023 1.11798 D45 3.13331 0.00001 -0.00009 0.00007 -0.00003 3.13328 D46 0.99885 0.00002 0.00038 0.00033 0.00072 0.99957 D47 -0.93726 0.00001 0.00024 0.00022 0.00046 -0.93680 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003184 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-3.300781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088115 -0.357091 -0.173805 2 6 0 -1.695493 -0.382204 -0.179048 3 6 0 -0.949305 0.809377 -0.068860 4 6 0 -1.631237 2.032240 0.037153 5 6 0 -3.037178 2.047794 0.041982 6 6 0 -3.764336 0.863810 -0.060846 7 1 0 0.867984 0.271339 -1.056922 8 1 0 -3.650954 -1.285633 -0.255730 9 1 0 -1.176491 -1.335625 -0.265068 10 6 0 0.536517 0.682670 -0.081511 11 6 0 -0.923842 3.352866 0.170372 12 1 0 -3.565345 2.997270 0.128183 13 1 0 -4.852293 0.886987 -0.054446 14 1 0 -0.833577 3.652147 1.237030 15 8 0 0.378173 3.339615 -0.416549 16 16 0 1.477774 2.221088 0.196575 17 8 0 1.566182 2.389566 1.650324 18 1 0 -1.430558 4.163418 -0.394260 19 1 0 0.854722 -0.054337 0.687155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392858 0.000000 3 C 2.438477 1.410249 0.000000 4 C 2.806404 2.424956 1.404160 0.000000 5 C 2.415084 2.784576 2.430057 1.406035 0.000000 6 C 1.400227 2.417982 2.815569 2.434121 1.393252 7 H 4.101895 2.787328 2.137357 3.247134 4.428733 8 H 1.088894 2.155433 3.423871 3.895295 3.402513 9 H 2.149457 1.088933 2.165904 3.411839 3.873495 10 C 3.771947 2.474943 1.491269 2.556282 3.827546 11 C 4.308865 3.829920 2.554842 1.504063 2.487144 12 H 3.401571 3.874479 3.416046 2.163411 1.089907 13 H 2.162013 3.404667 3.903786 3.419825 2.156714 14 H 4.811173 4.361669 3.130508 2.167963 2.976229 15 O 5.073432 4.267134 2.878401 2.439837 3.680173 16 S 5.256571 4.121632 2.820302 3.118819 4.520921 17 O 5.703863 4.654872 3.432240 3.599096 4.888199 18 H 4.819865 4.558419 3.403980 2.183645 2.692099 19 H 4.047083 2.713191 2.138241 3.310030 4.470133 6 7 8 9 10 6 C 0.000000 7 H 4.775101 0.000000 8 H 2.161237 4.846326 0.000000 9 H 3.402377 2.718316 2.474986 0.000000 10 C 4.304716 1.109275 4.630279 2.653602 0.000000 11 C 3.783816 3.769974 5.397627 4.715441 3.053857 12 H 2.151042 5.337564 4.300928 4.963391 4.714512 13 H 1.088223 5.839996 2.490785 4.300685 5.392751 14 H 4.248370 4.425764 5.877722 5.220321 3.526117 15 O 4.839062 3.172430 6.136176 4.929279 2.682663 16 S 5.421088 2.396794 6.229408 4.461888 1.824836 17 O 5.802625 3.507641 6.660228 5.006798 2.640635 18 H 4.055255 4.568446 5.885704 5.506424 4.010337 19 H 4.768459 1.774274 4.765107 2.583458 1.111432 11 12 13 14 15 11 C 0.000000 12 H 2.665665 0.000000 13 H 4.643687 2.478484 0.000000 14 H 1.111520 3.020093 5.046196 0.000000 15 O 1.428249 3.995657 5.788289 2.073726 0.000000 16 S 2.655065 5.102959 6.473994 2.910811 1.684086 17 O 3.052609 5.386909 6.808877 2.742948 2.566305 18 H 1.110209 2.488004 4.749605 1.810771 1.987626 19 H 3.878065 5.400162 5.831474 4.109834 3.600579 16 17 18 19 16 S 0.000000 17 O 1.466147 0.000000 18 H 3.546848 4.038233 0.000000 19 H 2.409651 2.721494 4.917461 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 -3.008924 -0.857898 0.069850 2 6 0 -1.757503 -1.449252 -0.086032 3 6 0 -0.585650 -0.665509 -0.122235 4 6 0 -0.696041 0.729665 -0.008359 5 6 0 -1.963452 1.317727 0.149081 6 6 0 -3.114089 0.533186 0.190102 7 1 0 0.723605 -1.902958 -1.272392 8 1 0 -3.904729 -1.476217 0.099936 9 1 0 -1.683331 -2.531859 -0.176774 10 6 0 0.708238 -1.387682 -0.290177 11 6 0 0.495666 1.647152 -0.024410 12 1 0 -2.047505 2.400475 0.241215 13 1 0 -4.090016 0.998427 0.313977 14 1 0 0.828300 1.888425 1.008363 15 8 0 1.599021 1.100937 -0.748392 16 16 0 2.217650 -0.366158 -0.199686 17 8 0 2.542753 -0.241759 1.224540 18 1 0 0.295692 2.591330 -0.573138 19 1 0 0.791925 -2.186842 0.477691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2537820 0.7126241 0.5916495 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 342.2061120709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000014 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778945393873E-01 A.U. after 12 cycles NFock= 11 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 -0.000009343 -0.000005696 0.000006152 2 6 0.000035407 -0.000023781 -0.000025073 3 6 0.000013978 -0.000010244 0.000016064 4 6 0.000009890 -0.000040536 -0.000003559 5 6 -0.000037737 0.000056075 0.000051286 6 6 -0.000012535 -0.000007951 -0.000021878 7 1 0.000000888 -0.000004951 -0.000015922 8 1 0.000007483 -0.000004740 -0.000005922 9 1 -0.000001581 0.000014166 0.000019081 10 6 -0.000098221 0.000015402 -0.000058030 11 6 0.000048573 0.000011984 0.000020742 12 1 0.000008527 -0.000008928 -0.000015034 13 1 -0.000001015 0.000008605 0.000012513 14 1 -0.000015973 0.000001304 -0.000005557 15 8 -0.000036919 0.000042406 -0.000046413 16 16 0.000070147 -0.000004940 -0.000007487 17 8 -0.000008770 0.000014440 0.000086109 18 1 -0.000008128 -0.000000647 -0.000025316 19 1 0.000035329 -0.000051969 0.000018243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098221 RMS 0.000030740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086511 RMS 0.000017462 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -3.44D-07 DEPred=-3.30D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.56D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00376 0.01206 0.01246 0.01366 0.01589 Eigenvalues --- 0.01821 0.02107 0.02237 0.02564 0.02872 Eigenvalues --- 0.03062 0.05063 0.06041 0.06940 0.07784 Eigenvalues --- 0.08082 0.09771 0.11925 0.12122 0.12574 Eigenvalues --- 0.13934 0.15935 0.16000 0.16036 0.16103 Eigenvalues --- 0.18924 0.21427 0.21987 0.22297 0.22773 Eigenvalues --- 0.24550 0.24736 0.30607 0.33351 0.33683 Eigenvalues --- 0.33751 0.34031 0.35198 0.37167 0.37356 Eigenvalues --- 0.37964 0.38731 0.40691 0.44089 0.45443 Eigenvalues --- 0.47668 0.48840 0.50648 0.55041 0.64817 Eigenvalues --- 0.75554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.75952779D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16256 -0.10242 -0.10415 0.04508 -0.00107 Iteration 1 RMS(Cart)= 0.00046511 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00002 0.00002 0.00002 0.00004 2.63216 R2 2.64605 0.00003 -0.00005 0.00000 -0.00004 2.64600 R3 2.05771 0.00000 0.00001 -0.00001 0.00000 2.05771 R4 2.66498 -0.00001 0.00001 0.00000 0.00001 2.66499 R5 2.05778 -0.00001 0.00001 -0.00004 -0.00003 2.05775 R6 2.65348 0.00000 0.00004 -0.00002 0.00003 2.65350 R7 2.81809 -0.00003 -0.00004 -0.00005 -0.00008 2.81801 R8 2.65702 0.00003 -0.00006 0.00005 0.00000 2.65702 R9 2.84227 0.00002 0.00003 0.00006 0.00009 2.84236 R10 2.63286 0.00002 0.00003 0.00002 0.00005 2.63291 R11 2.05963 -0.00001 0.00001 -0.00004 -0.00004 2.05959 R12 2.05644 0.00000 0.00001 -0.00001 0.00000 2.05644 R13 2.09623 0.00002 -0.00009 0.00005 -0.00004 2.09619 R14 3.44844 0.00006 0.00013 -0.00008 0.00006 3.44849 R15 2.10030 0.00006 0.00007 0.00015 0.00022 2.10053 R16 2.10047 -0.00001 -0.00007 -0.00002 -0.00010 2.10037 R17 2.69900 -0.00001 0.00000 -0.00005 -0.00005 2.69895 R18 2.09799 0.00002 0.00000 0.00005 0.00005 2.09804 R19 3.18246 0.00006 0.00010 0.00019 0.00029 3.18275 R20 2.77062 0.00009 -0.00003 0.00010 0.00007 2.77069 A1 2.09310 0.00001 0.00001 0.00003 0.00003 2.09313 A2 2.09572 -0.00001 -0.00003 -0.00006 -0.00008 2.09563 A3 2.09437 0.00001 0.00002 0.00003 0.00005 2.09442 A4 2.11005 -0.00001 0.00000 -0.00004 -0.00003 2.11002 A5 2.08589 0.00001 -0.00003 0.00003 0.00001 2.08590 A6 2.08723 0.00000 0.00003 0.00000 0.00003 2.08725 A7 2.07691 0.00001 -0.00003 0.00001 -0.00002 2.07689 A8 2.04287 -0.00001 0.00000 0.00000 0.00000 2.04287 A9 2.16339 0.00000 0.00004 -0.00002 0.00002 2.16341 A10 2.08922 0.00002 0.00002 0.00004 0.00006 2.08928 A11 2.14474 0.00000 -0.00006 0.00004 -0.00002 2.14472 A12 2.04910 -0.00002 0.00005 -0.00008 -0.00003 2.04907 A13 2.10857 -0.00002 0.00000 -0.00006 -0.00006 2.10851 A14 2.08803 0.00001 0.00001 0.00002 0.00003 2.08806 A15 2.08659 0.00001 -0.00001 0.00004 0.00004 2.08662 A16 2.08848 0.00000 0.00000 0.00002 0.00002 2.08850 A17 2.09655 0.00001 0.00003 0.00003 0.00006 2.09661 A18 2.09816 -0.00001 -0.00003 -0.00005 -0.00008 2.09808 A19 1.91419 0.00001 0.00022 0.00009 0.00031 1.91450 A20 2.02751 0.00000 0.00001 0.00000 0.00001 2.02752 A21 1.91318 0.00000 -0.00007 -0.00003 -0.00011 1.91307 A22 1.86762 0.00001 -0.00012 0.00011 -0.00001 1.86760 A23 1.85115 -0.00001 -0.00009 -0.00013 -0.00022 1.85093 A24 1.88175 -0.00001 0.00004 -0.00005 0.00000 1.88175 A25 1.93864 -0.00001 0.00001 -0.00005 -0.00004 1.93860 A26 1.96515 0.00001 -0.00003 0.00012 0.00009 1.96524 A27 1.96204 -0.00001 -0.00005 -0.00014 -0.00019 1.96185 A28 1.89950 0.00000 0.00005 0.00006 0.00010 1.89961 A29 1.90555 0.00001 0.00008 0.00004 0.00012 1.90567 A30 1.78631 0.00000 -0.00004 -0.00002 -0.00006 1.78625 A31 2.03956 -0.00002 -0.00002 0.00000 -0.00003 2.03953 A32 1.73925 -0.00001 -0.00020 -0.00008 -0.00028 1.73897 A33 1.85363 0.00000 0.00014 -0.00003 0.00010 1.85374 A34 1.90079 0.00001 0.00019 0.00013 0.00033 1.90112 D1 0.00240 0.00000 0.00002 -0.00007 -0.00005 0.00235 D2 3.13931 -0.00001 0.00016 -0.00040 -0.00023 3.13908 D3 -3.13739 0.00000 0.00012 -0.00009 0.00003 -3.13736 D4 -0.00048 -0.00001 0.00026 -0.00042 -0.00016 -0.00064 D5 0.00312 0.00000 0.00001 0.00003 0.00004 0.00315 D6 -3.13950 0.00000 -0.00012 0.00014 0.00002 -3.13948 D7 -3.14028 0.00000 -0.00009 0.00005 -0.00004 -3.14032 D8 0.00029 0.00000 -0.00022 0.00016 -0.00006 0.00024 D9 -0.00816 0.00000 0.00001 0.00003 0.00004 -0.00812 D10 3.13986 0.00000 -0.00018 -0.00005 -0.00023 3.13963 D11 3.13812 0.00001 -0.00013 0.00036 0.00023 3.13835 D12 0.00295 0.00001 -0.00032 0.00028 -0.00004 0.00291 D13 0.00840 0.00001 -0.00007 0.00005 -0.00003 0.00838 D14 3.13238 0.00001 0.00006 0.00013 0.00018 3.13256 D15 -3.14009 0.00001 0.00014 0.00013 0.00026 -3.13983 D16 -0.01612 0.00001 0.00027 0.00021 0.00047 -0.01564 D17 1.10453 0.00000 0.00019 0.00030 0.00049 1.10502 D18 -3.05893 0.00002 0.00021 0.00052 0.00073 -3.05820 D19 -0.92121 0.00001 0.00021 0.00043 0.00065 -0.92056 D20 -2.03029 0.00000 -0.00001 0.00023 0.00021 -2.03008 D21 0.08944 0.00002 0.00000 0.00044 0.00044 0.08989 D22 2.22717 0.00001 0.00001 0.00036 0.00036 2.22753 D23 -0.00303 -0.00001 0.00010 -0.00009 0.00002 -0.00301 D24 3.13750 0.00000 -0.00016 0.00028 0.00012 3.13761 D25 -3.12796 -0.00001 -0.00002 -0.00016 -0.00018 -3.12814 D26 0.01257 0.00000 -0.00029 0.00020 -0.00008 0.01249 D27 -1.66314 -0.00002 -0.00024 -0.00073 -0.00097 -1.66411 D28 0.47229 -0.00001 -0.00020 -0.00060 -0.00080 0.47148 D29 2.47899 -0.00001 -0.00031 -0.00064 -0.00095 2.47804 D30 1.46122 -0.00001 -0.00011 -0.00065 -0.00076 1.46046 D31 -2.68654 0.00000 -0.00007 -0.00053 -0.00060 -2.68714 D32 -0.67984 -0.00001 -0.00018 -0.00057 -0.00075 -0.68058 D33 -0.00280 0.00000 -0.00007 0.00004 -0.00002 -0.00282 D34 3.13981 0.00000 0.00006 -0.00006 -0.00001 3.13981 D35 3.13985 -0.00001 0.00020 -0.00032 -0.00012 3.13973 D36 -0.00072 -0.00001 0.00033 -0.00043 -0.00010 -0.00082 D37 -0.49682 -0.00003 -0.00023 -0.00055 -0.00078 -0.49760 D38 1.47648 -0.00002 -0.00005 -0.00045 -0.00050 1.47597 D39 1.64748 -0.00001 -0.00004 -0.00035 -0.00038 1.64709 D40 -2.66241 -0.00001 0.00014 -0.00024 -0.00010 -2.66252 D41 -2.65097 -0.00002 -0.00017 -0.00047 -0.00064 -2.65161 D42 -0.67767 -0.00002 0.00000 -0.00037 -0.00037 -0.67804 D43 -1.03935 0.00000 -0.00020 0.00040 0.00020 -1.03915 D44 1.11798 0.00000 -0.00018 0.00046 0.00028 1.11826 D45 3.13328 0.00001 -0.00009 0.00052 0.00042 3.13371 D46 0.99957 0.00001 0.00034 0.00015 0.00049 1.00006 D47 -0.93680 0.00001 0.00022 0.00018 0.00040 -0.93640 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001935 0.001800 NO RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-1.231428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088076 -0.357055 -0.173713 2 6 0 -1.695433 -0.382173 -0.179232 3 6 0 -0.949256 0.809426 -0.069135 4 6 0 -1.631230 2.032262 0.037116 5 6 0 -3.037168 2.047833 0.042242 6 6 0 -3.764299 0.863796 -0.060512 7 1 0 0.868348 0.271836 -1.057226 8 1 0 -3.650857 -1.285641 -0.255544 9 1 0 -1.176452 -1.335590 -0.265220 10 6 0 0.536523 0.682736 -0.081778 11 6 0 -0.923814 3.352963 0.170034 12 1 0 -3.565325 2.997286 0.128518 13 1 0 -4.852253 0.887002 -0.053874 14 1 0 -0.834055 3.652697 1.236555 15 8 0 0.378378 3.339557 -0.416424 16 16 0 1.477794 2.220988 0.197368 17 8 0 1.565599 2.389023 1.651242 18 1 0 -1.430404 4.163153 -0.395285 19 1 0 0.854608 -0.054804 0.686598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392881 0.000000 3 C 2.438477 1.410252 0.000000 4 C 2.806365 2.424959 1.404174 0.000000 5 C 2.415102 2.784642 2.430109 1.406033 0.000000 6 C 1.400204 2.418003 2.815581 2.434097 1.393277 7 H 4.102364 2.787754 2.137525 3.247242 4.429001 8 H 1.088894 2.155403 3.423843 3.895256 3.402549 9 H 2.149467 1.088917 2.165909 3.411841 3.873544 10 C 3.771915 2.474905 1.491224 2.556269 3.827550 11 C 4.308878 3.829963 2.554883 1.504113 2.487159 12 H 3.401576 3.874526 3.416082 2.163411 1.089888 13 H 2.162027 3.404707 3.903798 3.419778 2.156687 14 H 4.811194 4.361949 3.130860 2.167937 2.975849 15 O 5.073476 4.267110 2.878330 2.439927 3.680337 16 S 5.256537 4.121607 2.820302 3.118867 4.520943 17 O 5.703341 4.654513 3.432101 3.598944 4.887817 18 H 4.819673 4.558169 3.403727 2.183574 2.692155 19 H 4.046758 2.712848 2.138213 3.310146 4.470145 6 7 8 9 10 6 C 0.000000 7 H 4.775487 0.000000 8 H 2.161247 4.846818 0.000000 9 H 3.402375 2.718878 2.474928 0.000000 10 C 4.304684 1.109255 4.630211 2.653597 0.000000 11 C 3.783842 3.769795 5.397641 4.715485 3.053867 12 H 2.151070 5.337745 4.300964 4.963422 4.714501 13 H 1.088221 5.840413 2.490864 4.300708 5.392718 14 H 4.248139 4.426040 5.877748 5.220687 3.526635 15 O 4.839198 3.172004 6.136210 4.929235 2.682480 16 S 5.421071 2.396794 6.229337 4.461867 1.824865 17 O 5.802088 3.507768 6.659609 5.006437 2.640789 18 H 4.055230 4.567798 5.885515 5.506140 4.010036 19 H 4.768260 1.774205 4.764641 2.582940 1.111551 11 12 13 14 15 11 C 0.000000 12 H 2.665672 0.000000 13 H 4.643676 2.478457 0.000000 14 H 1.111469 3.019461 5.045809 0.000000 15 O 1.428221 3.995860 5.788434 2.073738 0.000000 16 S 2.655153 5.102982 6.473958 2.911073 1.684238 17 O 3.052922 5.386562 6.808253 2.743570 2.566760 18 H 1.110237 2.488272 4.749607 1.810828 1.987573 19 H 3.878466 5.400233 5.831257 4.110912 3.600714 16 17 18 19 16 S 0.000000 17 O 1.466184 0.000000 18 H 3.546951 4.038792 0.000000 19 H 2.409758 2.721825 4.917612 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 -3.008822 -0.857946 0.069953 2 6 0 -1.757410 -1.449267 -0.086326 3 6 0 -0.585600 -0.665464 -0.122687 4 6 0 -0.696048 0.729696 -0.008514 5 6 0 -1.963420 1.317726 0.149341 6 6 0 -3.114015 0.533087 0.190503 7 1 0 0.724066 -1.902552 -1.273079 8 1 0 -3.904558 -1.476359 0.100181 9 1 0 -1.683225 -2.531857 -0.177075 10 6 0 0.708266 -1.387557 -0.290747 11 6 0 0.495641 1.647281 -0.024935 12 1 0 -2.047491 2.400443 0.241592 13 1 0 -4.089904 0.998319 0.314706 14 1 0 0.828058 1.889150 1.007713 15 8 0 1.599109 1.100914 -0.748578 16 16 0 2.217727 -0.366139 -0.199284 17 8 0 2.542230 -0.241934 1.225133 18 1 0 0.295475 2.591086 -0.574292 19 1 0 0.791682 -2.187178 0.476841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2534202 0.7126394 0.5916814 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 342.2039630785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000018 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778947202961E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 0.000008912 -0.000020810 0.000008630 2 6 0.000020734 -0.000003605 -0.000013236 3 6 -0.000015021 -0.000012965 0.000025855 4 6 0.000030155 -0.000023777 -0.000020659 5 6 -0.000022312 0.000026621 0.000042531 6 6 -0.000013525 0.000019396 -0.000022303 7 1 -0.000017606 0.000002179 -0.000028476 8 1 0.000001954 -0.000002424 -0.000007848 9 1 0.000000849 0.000010017 0.000009688 10 6 -0.000037196 -0.000018390 0.000003419 11 6 0.000017647 -0.000011646 -0.000010802 12 1 0.000004703 -0.000004945 -0.000009579 13 1 -0.000002551 0.000002604 0.000012341 14 1 -0.000008641 0.000010006 0.000008361 15 8 0.000007452 0.000014591 0.000000130 16 16 0.000032681 0.000007383 -0.000002791 17 8 -0.000030061 0.000018076 0.000029678 18 1 -0.000003682 0.000001370 -0.000013574 19 1 0.000025506 -0.000013680 -0.000011366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042531 RMS 0.000017348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039283 RMS 0.000010971 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 DE= -1.81D-07 DEPred=-1.23D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.01D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00359 0.00809 0.01230 0.01381 0.01491 Eigenvalues --- 0.01719 0.01880 0.02121 0.02611 0.02809 Eigenvalues --- 0.02968 0.04917 0.05853 0.06930 0.07964 Eigenvalues --- 0.08344 0.10740 0.11966 0.12363 0.12956 Eigenvalues --- 0.14350 0.15935 0.16000 0.16032 0.16070 Eigenvalues --- 0.18818 0.21616 0.21984 0.22279 0.22932 Eigenvalues --- 0.24505 0.25118 0.30625 0.33362 0.33684 Eigenvalues --- 0.33772 0.33989 0.36236 0.37163 0.37403 Eigenvalues --- 0.37737 0.39302 0.41424 0.45333 0.45884 Eigenvalues --- 0.47677 0.49131 0.51124 0.53055 0.64589 Eigenvalues --- 0.75184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.78065892D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.38550 -1.27253 -0.19418 0.10071 -0.01950 Iteration 1 RMS(Cart)= 0.00107417 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00001 0.00005 0.00002 0.00007 2.63223 R2 2.64600 0.00003 -0.00008 0.00009 0.00001 2.64601 R3 2.05771 0.00000 -0.00001 0.00002 0.00000 2.05772 R4 2.66499 -0.00002 0.00002 -0.00004 -0.00002 2.66497 R5 2.05775 -0.00001 -0.00006 -0.00001 -0.00007 2.05769 R6 2.65350 -0.00001 0.00000 0.00000 0.00000 2.65351 R7 2.81801 -0.00001 -0.00012 -0.00001 -0.00013 2.81787 R8 2.65702 0.00002 0.00006 -0.00003 0.00003 2.65705 R9 2.84236 0.00000 0.00012 0.00003 0.00015 2.84251 R10 2.63291 0.00001 0.00006 0.00001 0.00007 2.63299 R11 2.05959 -0.00001 -0.00007 -0.00001 -0.00008 2.05951 R12 2.05644 0.00000 -0.00001 0.00002 0.00000 2.05644 R13 2.09619 0.00002 0.00000 0.00001 0.00000 2.09619 R14 3.44849 0.00004 0.00011 -0.00002 0.00010 3.44859 R15 2.10053 0.00001 0.00030 0.00000 0.00031 2.10084 R16 2.10037 0.00001 -0.00009 0.00000 -0.00009 2.10028 R17 2.69895 -0.00001 -0.00007 -0.00005 -0.00011 2.69883 R18 2.09804 0.00001 0.00008 0.00002 0.00011 2.09815 R19 3.18275 0.00000 0.00030 0.00009 0.00039 3.18314 R20 2.77069 0.00003 0.00015 -0.00006 0.00010 2.77078 A1 2.09313 0.00000 0.00005 -0.00001 0.00004 2.09318 A2 2.09563 0.00000 -0.00012 -0.00001 -0.00012 2.09551 A3 2.09442 0.00000 0.00006 0.00002 0.00008 2.09450 A4 2.11002 0.00000 -0.00005 -0.00001 -0.00006 2.10996 A5 2.08590 0.00001 0.00003 0.00003 0.00006 2.08596 A6 2.08725 0.00000 0.00002 -0.00002 0.00001 2.08726 A7 2.07689 0.00001 -0.00001 0.00002 0.00001 2.07690 A8 2.04287 0.00000 0.00001 0.00000 0.00001 2.04288 A9 2.16341 -0.00001 0.00001 -0.00003 -0.00002 2.16339 A10 2.08928 0.00001 0.00008 0.00002 0.00009 2.08937 A11 2.14472 0.00001 0.00002 0.00006 0.00007 2.14479 A12 2.04907 -0.00002 -0.00009 -0.00008 -0.00017 2.04890 A13 2.10851 -0.00001 -0.00011 -0.00001 -0.00012 2.10839 A14 2.08806 0.00000 0.00005 0.00000 0.00004 2.08810 A15 2.08662 0.00001 0.00006 0.00002 0.00008 2.08670 A16 2.08850 0.00000 0.00004 -0.00001 0.00003 2.08853 A17 2.09661 0.00001 0.00007 0.00002 0.00009 2.09670 A18 2.09808 0.00000 -0.00011 -0.00001 -0.00012 2.09795 A19 1.91450 -0.00001 0.00033 0.00002 0.00036 1.91486 A20 2.02752 -0.00001 0.00001 -0.00010 -0.00009 2.02743 A21 1.91307 0.00001 -0.00008 0.00004 -0.00005 1.91302 A22 1.86760 0.00001 0.00003 0.00011 0.00014 1.86775 A23 1.85093 0.00000 -0.00027 -0.00004 -0.00030 1.85063 A24 1.88175 -0.00001 -0.00006 -0.00003 -0.00009 1.88166 A25 1.93860 0.00000 -0.00007 -0.00001 -0.00008 1.93852 A26 1.96524 0.00001 0.00019 0.00002 0.00021 1.96545 A27 1.96185 0.00000 -0.00027 -0.00003 -0.00030 1.96154 A28 1.89961 0.00000 0.00011 0.00002 0.00013 1.89974 A29 1.90567 0.00000 0.00013 0.00002 0.00015 1.90582 A30 1.78625 0.00000 -0.00007 -0.00003 -0.00009 1.78616 A31 2.03953 -0.00002 -0.00001 -0.00011 -0.00012 2.03941 A32 1.73897 0.00001 -0.00027 -0.00011 -0.00038 1.73859 A33 1.85374 -0.00001 0.00006 -0.00003 0.00003 1.85377 A34 1.90112 -0.00001 0.00036 0.00003 0.00039 1.90151 D1 0.00235 0.00000 -0.00003 -0.00001 -0.00004 0.00231 D2 3.13908 0.00000 -0.00024 0.00005 -0.00019 3.13889 D3 -3.13736 0.00000 -0.00020 -0.00005 -0.00025 -3.13761 D4 -0.00064 -0.00001 -0.00041 0.00001 -0.00039 -0.00103 D5 0.00315 0.00000 0.00019 0.00003 0.00023 0.00338 D6 -3.13948 0.00000 0.00009 0.00025 0.00034 -3.13914 D7 -3.14032 0.00000 0.00036 0.00008 0.00043 -3.13988 D8 0.00024 0.00001 0.00025 0.00029 0.00054 0.00078 D9 -0.00812 0.00000 -0.00019 -0.00017 -0.00036 -0.00848 D10 3.13963 0.00000 -0.00040 -0.00003 -0.00043 3.13920 D11 3.13835 0.00000 0.00002 -0.00023 -0.00021 3.13813 D12 0.00291 0.00000 -0.00020 -0.00010 -0.00029 0.00262 D13 0.00838 0.00001 0.00025 0.00032 0.00057 0.00894 D14 3.13256 0.00000 0.00026 0.00016 0.00042 3.13298 D15 -3.13983 0.00000 0.00048 0.00017 0.00065 -3.13918 D16 -0.01564 0.00000 0.00049 0.00001 0.00050 -0.01514 D17 1.10502 0.00000 0.00058 0.00043 0.00101 1.10603 D18 -3.05820 0.00001 0.00089 0.00052 0.00142 -3.05678 D19 -0.92056 0.00000 0.00076 0.00044 0.00119 -0.91936 D20 -2.03008 0.00000 0.00035 0.00057 0.00092 -2.02915 D21 0.08989 0.00001 0.00067 0.00067 0.00133 0.09122 D22 2.22753 0.00000 0.00053 0.00058 0.00111 2.22864 D23 -0.00301 -0.00001 -0.00009 -0.00030 -0.00039 -0.00341 D24 3.13761 0.00000 0.00021 -0.00038 -0.00017 3.13745 D25 -3.12814 -0.00001 -0.00011 -0.00015 -0.00025 -3.12840 D26 0.01249 0.00000 0.00020 -0.00023 -0.00003 0.01246 D27 -1.66411 -0.00001 -0.00129 -0.00045 -0.00173 -1.66584 D28 0.47148 0.00000 -0.00106 -0.00041 -0.00147 0.47002 D29 2.47804 0.00000 -0.00120 -0.00044 -0.00165 2.47639 D30 1.46046 -0.00001 -0.00127 -0.00061 -0.00188 1.45858 D31 -2.68714 -0.00001 -0.00105 -0.00056 -0.00161 -2.68875 D32 -0.68058 -0.00001 -0.00119 -0.00060 -0.00179 -0.68237 D33 -0.00282 0.00000 -0.00013 0.00012 -0.00001 -0.00283 D34 3.13981 0.00000 -0.00002 -0.00010 -0.00012 3.13969 D35 3.13973 0.00000 -0.00044 0.00020 -0.00023 3.13950 D36 -0.00082 -0.00001 -0.00033 -0.00001 -0.00034 -0.00116 D37 -0.49760 -0.00002 -0.00098 -0.00081 -0.00179 -0.49939 D38 1.47597 -0.00003 -0.00067 -0.00083 -0.00151 1.47447 D39 1.64709 -0.00002 -0.00051 -0.00076 -0.00127 1.64582 D40 -2.66252 -0.00003 -0.00021 -0.00078 -0.00099 -2.66350 D41 -2.65161 -0.00002 -0.00083 -0.00077 -0.00159 -2.65321 D42 -0.67804 -0.00003 -0.00053 -0.00078 -0.00131 -0.67935 D43 -1.03915 0.00001 0.00048 0.00012 0.00060 -1.03855 D44 1.11826 0.00001 0.00060 0.00014 0.00074 1.11900 D45 3.13371 0.00001 0.00076 0.00016 0.00091 3.13462 D46 1.00006 0.00000 0.00043 0.00047 0.00090 1.00096 D47 -0.93640 0.00001 0.00037 0.00054 0.00091 -0.93549 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004332 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-1.714253D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087965 -0.357007 -0.173444 2 6 0 -1.695289 -0.382156 -0.179553 3 6 0 -0.949120 0.809442 -0.069530 4 6 0 -1.631085 2.032276 0.036813 5 6 0 -3.037035 2.047916 0.042803 6 6 0 -3.764167 0.863810 -0.059665 7 1 0 0.868836 0.272849 -1.057951 8 1 0 -3.650689 -1.285612 -0.255464 9 1 0 -1.176328 -1.335519 -0.265808 10 6 0 0.536591 0.682782 -0.082237 11 6 0 -0.923711 3.353147 0.169150 12 1 0 -3.565113 2.997344 0.129307 13 1 0 -4.852116 0.887063 -0.052245 14 1 0 -0.835103 3.653868 1.235438 15 8 0 0.378944 3.339485 -0.416126 16 16 0 1.477721 2.220777 0.199126 17 8 0 1.563598 2.387964 1.653264 18 1 0 -1.429979 4.162630 -0.397577 19 1 0 0.854638 -0.055762 0.685427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392916 0.000000 3 C 2.438454 1.410241 0.000000 4 C 2.806310 2.424957 1.404175 0.000000 5 C 2.415163 2.784776 2.430190 1.406050 0.000000 6 C 1.400210 2.418070 2.815589 2.434062 1.393316 7 H 4.103089 2.788431 2.137726 3.247106 4.429261 8 H 1.088896 2.155362 3.423784 3.895203 3.402638 9 H 2.149505 1.088880 2.165873 3.411806 3.873642 10 C 3.771854 2.474844 1.491154 2.556193 3.827535 11 C 4.308898 3.830067 2.555004 1.504191 2.487112 12 H 3.401617 3.874617 3.416120 2.163418 1.089846 13 H 2.162089 3.404803 3.903807 3.419720 2.156649 14 H 4.811179 4.362523 3.131565 2.167914 2.974888 15 O 5.073697 4.267203 2.878367 2.440116 3.680717 16 S 5.256354 4.121486 2.820212 3.118742 4.520767 17 O 5.701645 4.653292 3.431253 3.597975 4.886209 18 H 4.819364 4.557741 3.403338 2.183472 2.692318 19 H 4.046297 2.712351 2.138242 3.310501 4.470295 6 7 8 9 10 6 C 0.000000 7 H 4.776037 0.000000 8 H 2.161303 4.847566 0.000000 9 H 3.402418 2.719749 2.474886 0.000000 10 C 4.304626 1.109257 4.630108 2.653550 0.000000 11 C 3.783827 3.769249 5.397665 4.715569 3.053936 12 H 2.151116 5.337824 4.301057 4.963478 4.714438 13 H 1.088223 5.841062 2.491033 4.300802 5.392662 14 H 4.247485 4.426549 5.877821 5.221509 3.527770 15 O 4.839566 3.171150 6.136390 4.929211 2.682238 16 S 5.420860 2.396958 6.229125 4.461769 1.824916 17 O 5.800194 3.508147 6.657867 5.005433 2.640899 18 H 4.055223 4.566294 5.885159 5.505574 4.009511 19 H 4.768032 1.774135 4.764008 2.582140 1.111714 11 12 13 14 15 11 C 0.000000 12 H 2.665556 0.000000 13 H 4.643593 2.478432 0.000000 14 H 1.111420 3.017864 5.044773 0.000000 15 O 1.428161 3.996266 5.788849 2.073743 0.000000 16 S 2.655190 5.102755 6.473702 2.911502 1.684444 17 O 3.053011 5.384930 6.806090 2.744241 2.567327 18 H 1.110293 2.488834 4.749697 1.810926 1.987490 19 H 3.879397 5.400456 5.830962 4.113282 3.601028 16 17 18 19 16 S 0.000000 17 O 1.466234 0.000000 18 H 3.547050 4.039417 0.000000 19 H 2.409845 2.722339 4.918048 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 -3.008602 -0.857903 0.070163 2 6 0 -1.757268 -1.449252 -0.086947 3 6 0 -0.585483 -0.665439 -0.123507 4 6 0 -0.695901 0.729707 -0.009121 5 6 0 -1.963128 1.317792 0.149834 6 6 0 -3.113707 0.533083 0.191407 7 1 0 0.724688 -1.901669 -1.274620 8 1 0 -3.904310 -1.476364 0.100294 9 1 0 -1.683121 -2.531778 -0.178056 10 6 0 0.708302 -1.387457 -0.291885 11 6 0 0.495741 1.647469 -0.026244 12 1 0 -2.047100 2.400448 0.242399 13 1 0 -4.089460 0.998345 0.316574 14 1 0 0.827649 1.890631 1.006211 15 8 0 1.599557 1.100744 -0.748965 16 16 0 2.217811 -0.366206 -0.198355 17 8 0 2.540482 -0.242094 1.226539 18 1 0 0.295318 2.590531 -0.576893 19 1 0 0.791316 -2.188040 0.474982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2526202 0.7127408 0.5918004 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 342.2048546754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000055 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778949948922E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.000027354 -0.000015983 -0.000010014 2 6 -0.000023833 0.000021502 0.000003702 3 6 -0.000040597 -0.000003562 0.000012294 4 6 0.000037648 0.000016331 0.000004213 5 6 0.000007336 -0.000037348 0.000013080 6 6 0.000002667 0.000037592 -0.000009700 7 1 -0.000040055 0.000024064 -0.000030663 8 1 -0.000006116 0.000003808 0.000004376 9 1 0.000002876 -0.000004923 0.000004883 10 6 0.000060746 -0.000066631 0.000067429 11 6 -0.000040619 -0.000036734 -0.000056180 12 1 -0.000004632 0.000004977 -0.000002126 13 1 -0.000000736 -0.000008063 0.000004463 14 1 0.000001909 0.000017847 0.000020369 15 8 0.000073956 -0.000028253 0.000057356 16 16 -0.000019404 0.000007399 0.000005296 17 8 -0.000047990 0.000030732 -0.000039642 18 1 0.000004946 -0.000000706 0.000005663 19 1 0.000004546 0.000037950 -0.000054799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073956 RMS 0.000029944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077505 RMS 0.000015960 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.75D-07 DEPred=-1.71D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 6.74D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00277 0.00508 0.01243 0.01313 0.01458 Eigenvalues --- 0.01701 0.01884 0.02138 0.02629 0.02742 Eigenvalues --- 0.02956 0.04785 0.05847 0.06915 0.07969 Eigenvalues --- 0.08368 0.10788 0.11763 0.12419 0.12761 Eigenvalues --- 0.14200 0.15925 0.16000 0.16051 0.16298 Eigenvalues --- 0.18845 0.21861 0.21971 0.22152 0.23074 Eigenvalues --- 0.24362 0.25189 0.30661 0.33356 0.33684 Eigenvalues --- 0.33776 0.34125 0.36967 0.37227 0.37276 Eigenvalues --- 0.38337 0.40582 0.41454 0.45543 0.46080 Eigenvalues --- 0.47688 0.48921 0.51013 0.56477 0.71975 Eigenvalues --- 0.83654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.73530854D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71286 -0.41171 -0.34991 0.01280 0.03595 Iteration 1 RMS(Cart)= 0.00139939 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00002 0.00006 -0.00002 0.00003 2.63226 R2 2.64601 0.00000 0.00001 -0.00003 -0.00002 2.64599 R3 2.05772 0.00000 0.00000 -0.00001 -0.00001 2.05771 R4 2.66497 -0.00001 -0.00001 0.00002 0.00001 2.66498 R5 2.05769 0.00001 -0.00007 0.00000 -0.00007 2.05762 R6 2.65351 -0.00001 -0.00001 -0.00003 -0.00004 2.65346 R7 2.81787 0.00002 -0.00013 0.00002 -0.00011 2.81776 R8 2.65705 -0.00001 0.00006 0.00003 0.00009 2.65714 R9 2.84251 -0.00002 0.00012 0.00001 0.00013 2.84264 R10 2.63299 -0.00002 0.00006 -0.00002 0.00004 2.63302 R11 2.05951 0.00001 -0.00008 0.00000 -0.00008 2.05943 R12 2.05644 0.00000 0.00000 0.00000 -0.00001 2.05644 R13 2.09619 0.00001 0.00002 0.00000 0.00003 2.09622 R14 3.44859 0.00000 0.00017 -0.00011 0.00006 3.44865 R15 2.10084 -0.00006 0.00026 -0.00003 0.00023 2.10107 R16 2.10028 0.00002 -0.00006 0.00002 -0.00005 2.10023 R17 2.69883 0.00000 -0.00008 -0.00002 -0.00010 2.69873 R18 2.09815 -0.00001 0.00009 0.00001 0.00011 2.09826 R19 3.18314 -0.00008 0.00024 0.00014 0.00038 3.18352 R20 2.77078 -0.00004 0.00013 0.00000 0.00013 2.77091 A1 2.09318 -0.00001 0.00004 0.00000 0.00004 2.09322 A2 2.09551 0.00001 -0.00011 0.00003 -0.00009 2.09543 A3 2.09450 -0.00001 0.00007 -0.00002 0.00005 2.09454 A4 2.10996 0.00000 -0.00006 0.00001 -0.00006 2.10990 A5 2.08596 0.00000 0.00006 0.00000 0.00007 2.08602 A6 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A7 2.07690 0.00000 0.00002 0.00000 0.00002 2.07692 A8 2.04288 0.00001 0.00001 0.00001 0.00002 2.04290 A9 2.16339 -0.00001 -0.00002 -0.00002 -0.00004 2.16335 A10 2.08937 -0.00001 0.00008 -0.00002 0.00006 2.08943 A11 2.14479 0.00002 0.00008 0.00010 0.00018 2.14497 A12 2.04890 -0.00001 -0.00017 -0.00007 -0.00024 2.04865 A13 2.10839 0.00001 -0.00011 0.00001 -0.00010 2.10829 A14 2.08810 0.00000 0.00004 -0.00001 0.00004 2.08814 A15 2.08670 -0.00001 0.00007 -0.00001 0.00007 2.08676 A16 2.08853 0.00000 0.00003 0.00000 0.00004 2.08857 A17 2.09670 -0.00001 0.00008 -0.00003 0.00005 2.09675 A18 2.09795 0.00001 -0.00011 0.00002 -0.00009 2.09787 A19 1.91486 -0.00002 0.00028 -0.00002 0.00026 1.91512 A20 2.02743 -0.00002 -0.00008 -0.00009 -0.00017 2.02726 A21 1.91302 0.00001 0.00000 0.00003 0.00003 1.91305 A22 1.86775 0.00002 0.00012 0.00012 0.00024 1.86799 A23 1.85063 0.00001 -0.00023 -0.00001 -0.00024 1.85039 A24 1.88166 0.00000 -0.00011 -0.00002 -0.00013 1.88153 A25 1.93852 0.00000 -0.00007 -0.00003 -0.00010 1.93843 A26 1.96545 0.00000 0.00022 0.00012 0.00033 1.96578 A27 1.96154 0.00001 -0.00026 -0.00005 -0.00031 1.96123 A28 1.89974 -0.00001 0.00010 -0.00003 0.00007 1.89980 A29 1.90582 -0.00001 0.00011 -0.00001 0.00010 1.90592 A30 1.78616 0.00000 -0.00008 0.00000 -0.00008 1.78608 A31 2.03941 0.00000 -0.00006 -0.00001 -0.00008 2.03933 A32 1.73859 0.00002 -0.00026 -0.00009 -0.00035 1.73823 A33 1.85377 0.00000 -0.00001 0.00002 0.00001 1.85378 A34 1.90151 -0.00003 0.00029 -0.00007 0.00022 1.90173 D1 0.00231 0.00000 -0.00007 -0.00001 -0.00009 0.00222 D2 3.13889 0.00000 -0.00030 -0.00007 -0.00037 3.13852 D3 -3.13761 0.00000 -0.00027 0.00000 -0.00026 -3.13787 D4 -0.00103 0.00000 -0.00049 -0.00005 -0.00054 -0.00157 D5 0.00338 0.00000 0.00022 0.00005 0.00026 0.00365 D6 -3.13914 0.00000 0.00037 -0.00002 0.00034 -3.13880 D7 -3.13988 0.00000 0.00041 0.00003 0.00044 -3.13944 D8 0.00078 0.00000 0.00056 -0.00004 0.00052 0.00130 D9 -0.00848 0.00000 -0.00029 -0.00004 -0.00033 -0.00880 D10 3.13920 0.00000 -0.00032 -0.00003 -0.00035 3.13885 D11 3.13813 0.00000 -0.00007 0.00002 -0.00005 3.13809 D12 0.00262 0.00001 -0.00010 0.00003 -0.00007 0.00255 D13 0.00894 0.00000 0.00051 0.00006 0.00056 0.00951 D14 3.13298 0.00000 0.00037 0.00010 0.00047 3.13346 D15 -3.13918 0.00000 0.00054 0.00005 0.00059 -3.13859 D16 -0.01514 0.00000 0.00041 0.00009 0.00050 -0.01464 D17 1.10603 0.00001 0.00076 0.00077 0.00153 1.10756 D18 -3.05678 0.00000 0.00109 0.00084 0.00193 -3.05485 D19 -0.91936 0.00000 0.00089 0.00077 0.00166 -0.91771 D20 -2.02915 0.00001 0.00073 0.00078 0.00151 -2.02765 D21 0.09122 0.00000 0.00106 0.00085 0.00191 0.09313 D22 2.22864 0.00000 0.00085 0.00078 0.00163 2.23027 D23 -0.00341 0.00000 -0.00037 -0.00002 -0.00039 -0.00380 D24 3.13745 0.00000 -0.00004 0.00006 0.00001 3.13746 D25 -3.12840 0.00000 -0.00025 -0.00007 -0.00031 -3.12871 D26 0.01246 0.00000 0.00008 0.00001 0.00009 0.01255 D27 -1.66584 0.00000 -0.00147 -0.00080 -0.00228 -1.66812 D28 0.47002 -0.00001 -0.00124 -0.00078 -0.00202 0.46799 D29 2.47639 0.00000 -0.00137 -0.00073 -0.00211 2.47428 D30 1.45858 0.00000 -0.00160 -0.00076 -0.00236 1.45622 D31 -2.68875 -0.00001 -0.00137 -0.00073 -0.00210 -2.69085 D32 -0.68237 0.00000 -0.00150 -0.00069 -0.00219 -0.68456 D33 -0.00283 0.00000 0.00000 -0.00003 -0.00002 -0.00286 D34 3.13969 0.00000 -0.00015 0.00004 -0.00010 3.13958 D35 3.13950 0.00000 -0.00032 -0.00011 -0.00043 3.13907 D36 -0.00116 0.00000 -0.00047 -0.00004 -0.00051 -0.00167 D37 -0.49939 0.00000 -0.00139 -0.00095 -0.00233 -0.50172 D38 1.47447 -0.00003 -0.00118 -0.00106 -0.00223 1.47223 D39 1.64582 -0.00003 -0.00098 -0.00094 -0.00192 1.64390 D40 -2.66350 -0.00005 -0.00077 -0.00105 -0.00182 -2.66533 D41 -2.65321 -0.00001 -0.00124 -0.00091 -0.00215 -2.65535 D42 -0.67935 -0.00004 -0.00103 -0.00102 -0.00205 -0.68140 D43 -1.03855 0.00002 0.00061 0.00052 0.00113 -1.03741 D44 1.11900 0.00001 0.00074 0.00055 0.00129 1.12029 D45 3.13462 0.00000 0.00087 0.00052 0.00139 3.13601 D46 1.00096 -0.00001 0.00060 0.00033 0.00093 1.00189 D47 -0.93549 -0.00001 0.00063 0.00037 0.00100 -0.93449 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-1.856406D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087813 -0.356947 -0.173030 2 6 0 -1.695124 -0.382151 -0.179815 3 6 0 -0.948920 0.809445 -0.069965 4 6 0 -1.630816 2.032281 0.036491 5 6 0 -3.036808 2.047986 0.043456 6 6 0 -3.763955 0.863832 -0.058636 7 1 0 0.869210 0.274337 -1.059199 8 1 0 -3.650532 -1.285540 -0.255172 9 1 0 -1.176196 -1.335479 -0.266196 10 6 0 0.536732 0.682807 -0.082933 11 6 0 -0.923578 3.353381 0.168077 12 1 0 -3.564799 2.997409 0.130034 13 1 0 -4.851895 0.887112 -0.050363 14 1 0 -0.836512 3.655413 1.234096 15 8 0 0.379776 3.339487 -0.415500 16 16 0 1.477619 2.220449 0.201362 17 8 0 1.560775 2.386561 1.655849 18 1 0 -1.429407 4.161972 -0.400424 19 1 0 0.854870 -0.057057 0.683597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392934 0.000000 3 C 2.438433 1.410245 0.000000 4 C 2.806269 2.424955 1.404152 0.000000 5 C 2.415195 2.784876 2.430252 1.406097 0.000000 6 C 1.400198 2.418103 2.815584 2.434051 1.393336 7 H 4.103882 2.789283 2.137878 3.246696 4.429295 8 H 1.088892 2.155322 3.423737 3.895158 3.402680 9 H 2.149531 1.088844 2.165840 3.411760 3.873706 10 C 3.771807 2.474814 1.491096 2.556092 3.827516 11 C 4.308921 3.830210 2.555174 1.504263 2.487032 12 H 3.401627 3.874677 3.416139 2.163449 1.089804 13 H 2.162109 3.404849 3.903797 3.419694 2.156611 14 H 4.811173 4.363288 3.132529 2.167887 2.973676 15 O 5.074109 4.267475 2.878530 2.440402 3.681258 16 S 5.256073 4.121301 2.820043 3.118487 4.520479 17 O 5.699210 4.651484 3.429912 3.596400 4.883873 18 H 4.818988 4.557229 3.402867 2.183356 2.692528 19 H 4.045799 2.711759 2.138303 3.310999 4.470587 6 7 8 9 10 6 C 0.000000 7 H 4.776489 0.000000 8 H 2.161317 4.848478 0.000000 9 H 3.402433 2.721038 2.474864 0.000000 10 C 4.304564 1.109272 4.630036 2.653524 0.000000 11 C 3.783781 3.768395 5.397685 4.715699 3.054092 12 H 2.151141 5.337587 4.301091 4.963501 4.714371 13 H 1.088220 5.841600 2.491112 4.300844 5.392597 14 H 4.246646 4.427229 5.877894 5.222572 3.529412 15 O 4.840116 3.170021 6.136771 4.929366 2.682011 16 S 5.420527 2.397191 6.228829 4.461611 1.824948 17 O 5.797492 3.508737 6.655377 5.003883 2.640986 18 H 4.055202 4.564135 5.884716 5.504916 4.008877 19 H 4.767860 1.774082 4.763308 2.581027 1.111836 11 12 13 14 15 11 C 0.000000 12 H 2.665373 0.000000 13 H 4.643477 2.478409 0.000000 14 H 1.111395 3.015870 5.043474 0.000000 15 O 1.428106 3.996786 5.789460 2.073724 0.000000 16 S 2.655257 5.102425 6.473323 2.912192 1.684644 17 O 3.052903 5.382635 6.803076 2.744968 2.567745 18 H 1.110350 2.489477 4.749808 1.811017 1.987424 19 H 3.880686 5.400895 5.830722 4.116583 3.601422 16 17 18 19 16 S 0.000000 17 O 1.466302 0.000000 18 H 3.547177 4.039992 0.000000 19 H 2.409855 2.723021 4.918662 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 -3.008318 -0.857790 0.070461 2 6 0 -1.757114 -1.449198 -0.087616 3 6 0 -0.585318 -0.665411 -0.124514 4 6 0 -0.695621 0.729700 -0.009881 5 6 0 -1.962704 1.317866 0.150343 6 6 0 -3.113270 0.533130 0.192452 7 1 0 0.725272 -1.900274 -1.276897 8 1 0 -3.904032 -1.476235 0.100592 9 1 0 -1.683028 -2.531672 -0.178955 10 6 0 0.708349 -1.387387 -0.293462 11 6 0 0.495906 1.647711 -0.027901 12 1 0 -2.046560 2.400474 0.243083 13 1 0 -4.088870 0.998417 0.318695 14 1 0 0.827119 1.892606 1.004341 15 8 0 1.600320 1.100547 -0.749266 16 16 0 2.217883 -0.366371 -0.197185 17 8 0 2.537977 -0.242254 1.228359 18 1 0 0.295205 2.589823 -0.580191 19 1 0 0.790915 -2.189284 0.472254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2516166 0.7128970 0.5919676 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 342.2083262878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000079 0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778952768956E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049851 -0.000030318 -0.000026060 2 6 -0.000052136 0.000046676 0.000031803 3 6 -0.000058397 -0.000005390 0.000002395 4 6 0.000018704 0.000063115 0.000020566 5 6 0.000052059 -0.000088040 -0.000026909 6 6 0.000005430 0.000069539 0.000001567 7 1 -0.000057319 0.000048593 -0.000026327 8 1 -0.000013299 0.000003781 0.000015743 9 1 0.000005598 -0.000019667 -0.000006729 10 6 0.000144854 -0.000104773 0.000108078 11 6 -0.000090449 -0.000054743 -0.000084839 12 1 -0.000012376 0.000014776 0.000013378 13 1 -0.000003243 -0.000014519 -0.000002661 14 1 0.000012957 0.000020441 0.000024740 15 8 0.000127395 -0.000074779 0.000099210 16 16 -0.000077501 0.000015603 0.000040161 17 8 -0.000054496 0.000038840 -0.000116968 18 1 0.000016720 -0.000004394 0.000021863 19 1 -0.000014352 0.000075259 -0.000089012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144854 RMS 0.000055841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144560 RMS 0.000028699 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.82D-07 DEPred=-1.86D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.12D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00425 0.01253 0.01299 0.01521 Eigenvalues --- 0.01705 0.01883 0.02158 0.02693 0.02709 Eigenvalues --- 0.02971 0.04694 0.05918 0.06904 0.07962 Eigenvalues --- 0.08239 0.10218 0.11729 0.12454 0.12575 Eigenvalues --- 0.13975 0.15939 0.16000 0.16052 0.16292 Eigenvalues --- 0.19172 0.21757 0.21946 0.22074 0.23088 Eigenvalues --- 0.24341 0.25159 0.30722 0.33354 0.33684 Eigenvalues --- 0.33779 0.34165 0.36882 0.37192 0.37309 Eigenvalues --- 0.38402 0.40746 0.41385 0.45437 0.46543 Eigenvalues --- 0.47727 0.48921 0.50721 0.57509 0.73846 Eigenvalues --- 1.07744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.08051581D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.19536 -0.82747 -0.91703 0.45296 0.09618 Iteration 1 RMS(Cart)= 0.00256529 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 -0.00004 0.00004 -0.00002 0.00002 2.63228 R2 2.64599 0.00000 0.00003 0.00002 0.00005 2.64604 R3 2.05771 0.00000 -0.00001 0.00000 -0.00001 2.05770 R4 2.66498 0.00000 -0.00001 0.00000 -0.00001 2.66497 R5 2.05762 0.00002 -0.00009 0.00001 -0.00009 2.05753 R6 2.65346 -0.00001 -0.00007 -0.00001 -0.00008 2.65338 R7 2.81776 0.00005 -0.00013 0.00002 -0.00011 2.81765 R8 2.65714 -0.00004 0.00013 0.00001 0.00014 2.65728 R9 2.84264 -0.00005 0.00015 0.00001 0.00016 2.84280 R10 2.63302 -0.00004 0.00004 -0.00002 0.00002 2.63305 R11 2.05943 0.00002 -0.00010 0.00001 -0.00010 2.05934 R12 2.05644 0.00000 0.00000 0.00000 0.00000 2.05643 R13 2.09622 -0.00001 0.00007 -0.00001 0.00006 2.09628 R14 3.44865 -0.00003 0.00009 -0.00007 0.00002 3.44867 R15 2.10107 -0.00012 0.00024 -0.00005 0.00019 2.10126 R16 2.10023 0.00003 -0.00002 0.00001 -0.00001 2.10022 R17 2.69873 0.00001 -0.00013 -0.00002 -0.00016 2.69857 R18 2.09826 -0.00002 0.00014 0.00001 0.00015 2.09841 R19 3.18352 -0.00014 0.00039 0.00009 0.00048 3.18399 R20 2.77091 -0.00011 0.00015 -0.00003 0.00013 2.77103 A1 2.09322 -0.00001 0.00004 -0.00001 0.00003 2.09325 A2 2.09543 0.00002 -0.00010 0.00002 -0.00008 2.09535 A3 2.09454 -0.00001 0.00005 -0.00001 0.00005 2.09459 A4 2.10990 0.00001 -0.00008 0.00001 -0.00007 2.10984 A5 2.08602 -0.00001 0.00010 0.00000 0.00011 2.08613 A6 2.08725 0.00000 -0.00003 -0.00001 -0.00004 2.08721 A7 2.07692 0.00000 0.00005 0.00001 0.00006 2.07698 A8 2.04290 0.00002 0.00003 0.00000 0.00003 2.04293 A9 2.16335 -0.00002 -0.00008 -0.00001 -0.00009 2.16326 A10 2.08943 -0.00002 0.00007 -0.00002 0.00005 2.08948 A11 2.14497 0.00001 0.00027 0.00011 0.00038 2.14535 A12 2.04865 0.00001 -0.00034 -0.00009 -0.00043 2.04822 A13 2.10829 0.00003 -0.00013 0.00002 -0.00011 2.10817 A14 2.08814 -0.00001 0.00004 -0.00001 0.00003 2.08816 A15 2.08676 -0.00002 0.00009 0.00000 0.00009 2.08685 A16 2.08857 0.00000 0.00004 0.00000 0.00004 2.08861 A17 2.09675 -0.00001 0.00006 -0.00001 0.00005 2.09680 A18 2.09787 0.00002 -0.00010 0.00002 -0.00009 2.09778 A19 1.91512 -0.00002 0.00024 -0.00002 0.00022 1.91534 A20 2.02726 -0.00003 -0.00026 -0.00015 -0.00041 2.02684 A21 1.91305 0.00002 0.00010 0.00004 0.00014 1.91320 A22 1.86799 0.00001 0.00036 0.00011 0.00048 1.86846 A23 1.85039 0.00002 -0.00025 0.00004 -0.00022 1.85017 A24 1.88153 0.00001 -0.00020 -0.00001 -0.00021 1.88132 A25 1.93843 0.00001 -0.00012 -0.00003 -0.00015 1.93827 A26 1.96578 0.00000 0.00043 0.00015 0.00058 1.96636 A27 1.96123 0.00002 -0.00036 -0.00005 -0.00041 1.96082 A28 1.89980 -0.00002 0.00006 -0.00006 0.00001 1.89981 A29 1.90592 -0.00001 0.00009 0.00002 0.00011 1.90603 A30 1.78608 0.00000 -0.00009 -0.00003 -0.00012 1.78596 A31 2.03933 0.00002 -0.00011 0.00003 -0.00009 2.03925 A32 1.73823 0.00003 -0.00037 -0.00018 -0.00055 1.73768 A33 1.85378 0.00002 -0.00006 0.00003 -0.00003 1.85375 A34 1.90173 -0.00005 0.00018 0.00006 0.00023 1.90196 D1 0.00222 0.00000 -0.00013 0.00000 -0.00013 0.00210 D2 3.13852 0.00000 -0.00049 -0.00001 -0.00050 3.13802 D3 -3.13787 0.00000 -0.00041 0.00001 -0.00040 -3.13827 D4 -0.00157 0.00001 -0.00077 0.00000 -0.00077 -0.00235 D5 0.00365 0.00000 0.00035 -0.00001 0.00034 0.00399 D6 -3.13880 0.00000 0.00059 -0.00001 0.00058 -3.13822 D7 -3.13944 -0.00001 0.00063 -0.00002 0.00061 -3.13883 D8 0.00130 0.00000 0.00088 -0.00002 0.00085 0.00215 D9 -0.00880 0.00001 -0.00048 -0.00001 -0.00049 -0.00929 D10 3.13885 0.00001 -0.00036 0.00003 -0.00033 3.13852 D11 3.13809 0.00000 -0.00012 0.00000 -0.00011 3.13797 D12 0.00255 0.00000 0.00001 0.00004 0.00004 0.00260 D13 0.00951 -0.00001 0.00086 0.00002 0.00089 0.01039 D14 3.13346 -0.00001 0.00062 0.00000 0.00062 3.13407 D15 -3.13859 -0.00001 0.00073 -0.00001 0.00071 -3.13788 D16 -0.01464 -0.00001 0.00049 -0.00004 0.00045 -0.01419 D17 1.10756 0.00001 0.00188 0.00132 0.00320 1.11075 D18 -3.05485 -0.00001 0.00237 0.00135 0.00371 -3.05114 D19 -0.91771 0.00000 0.00199 0.00125 0.00325 -0.91446 D20 -2.02765 0.00002 0.00201 0.00135 0.00336 -2.02428 D21 0.09313 0.00000 0.00250 0.00138 0.00388 0.09701 D22 2.23027 0.00000 0.00212 0.00129 0.00341 2.23369 D23 -0.00380 0.00000 -0.00065 -0.00003 -0.00068 -0.00448 D24 3.13746 0.00000 -0.00008 -0.00002 -0.00010 3.13736 D25 -3.12871 0.00000 -0.00043 -0.00001 -0.00044 -3.12915 D26 0.01255 0.00000 0.00014 0.00001 0.00015 0.01269 D27 -1.66812 0.00000 -0.00278 -0.00105 -0.00383 -1.67195 D28 0.46799 -0.00002 -0.00247 -0.00104 -0.00352 0.46448 D29 2.47428 0.00000 -0.00254 -0.00102 -0.00356 2.47072 D30 1.45622 0.00000 -0.00301 -0.00108 -0.00408 1.45213 D31 -2.69085 -0.00001 -0.00271 -0.00107 -0.00377 -2.69463 D32 -0.68456 0.00000 -0.00278 -0.00104 -0.00382 -0.68838 D33 -0.00286 0.00000 0.00004 0.00003 0.00006 -0.00280 D34 3.13958 0.00000 -0.00020 0.00003 -0.00018 3.13941 D35 3.13907 0.00001 -0.00053 0.00001 -0.00052 3.13855 D36 -0.00167 0.00000 -0.00077 0.00001 -0.00076 -0.00243 D37 -0.50172 0.00000 -0.00295 -0.00145 -0.00440 -0.50612 D38 1.47223 -0.00003 -0.00292 -0.00144 -0.00437 1.46787 D39 1.64390 -0.00003 -0.00253 -0.00148 -0.00401 1.63989 D40 -2.66533 -0.00007 -0.00250 -0.00148 -0.00398 -2.66931 D41 -2.65535 0.00000 -0.00274 -0.00139 -0.00413 -2.65948 D42 -0.68140 -0.00004 -0.00271 -0.00139 -0.00410 -0.68550 D43 -1.03741 0.00002 0.00149 0.00067 0.00217 -1.03525 D44 1.12029 0.00001 0.00168 0.00069 0.00237 1.12266 D45 3.13601 -0.00001 0.00177 0.00068 0.00244 3.13846 D46 1.00189 0.00000 0.00110 0.00054 0.00163 1.00352 D47 -0.93449 -0.00002 0.00127 0.00056 0.00183 -0.93267 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.010274 0.001800 NO RMS Displacement 0.002565 0.001200 NO Predicted change in Energy=-2.767621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.087508 -0.356883 -0.172127 2 6 0 -1.694815 -0.382161 -0.179993 3 6 0 -0.948545 0.809434 -0.070621 4 6 0 -1.630283 2.032305 0.035861 5 6 0 -3.036339 2.048101 0.044413 6 6 0 -3.763549 0.863909 -0.056956 7 1 0 0.869555 0.277375 -1.061847 8 1 0 -3.650265 -1.285445 -0.254285 9 1 0 -1.175923 -1.335446 -0.266492 10 6 0 0.537045 0.682830 -0.084300 11 6 0 -0.923348 3.353787 0.166208 12 1 0 -3.564176 2.997541 0.131101 13 1 0 -4.851475 0.887215 -0.047293 14 1 0 -0.839030 3.658106 1.231789 15 8 0 0.381332 3.339489 -0.414185 16 16 0 1.477362 2.219818 0.205440 17 8 0 1.555338 2.383916 1.660509 18 1 0 -1.428269 4.160891 -0.405358 19 1 0 0.855520 -0.059485 0.679865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392945 0.000000 3 C 2.438394 1.410242 0.000000 4 C 2.806240 2.424955 1.404107 0.000000 5 C 2.415254 2.784999 2.430311 1.406171 0.000000 6 C 1.400224 2.418159 2.815565 2.434048 1.393349 7 H 4.105147 2.790815 2.138013 3.245601 4.428915 8 H 1.088886 2.155278 3.423674 3.895122 3.402742 9 H 2.149570 1.088798 2.165774 3.411686 3.873783 10 C 3.771750 2.474785 1.491037 2.555940 3.827480 11 C 4.308959 3.830447 2.555475 1.504347 2.486842 12 H 3.401664 3.874749 3.416143 2.163492 1.089754 13 H 2.162161 3.404912 3.903775 3.419682 2.156568 14 H 4.811109 4.364546 3.134198 2.167846 2.971556 15 O 5.074900 4.268010 2.878851 2.440874 3.682183 16 S 5.255471 4.120869 2.819648 3.117911 4.519836 17 O 5.694432 4.647809 3.427132 3.593229 4.879348 18 H 4.818480 4.556442 3.402124 2.183200 2.692966 19 H 4.044973 2.710661 2.138434 3.312030 4.471273 6 7 8 9 10 6 C 0.000000 7 H 4.776974 0.000000 8 H 2.161364 4.850086 0.000000 9 H 3.402481 2.723556 2.474877 0.000000 10 C 4.304491 1.109303 4.629963 2.653467 0.000000 11 C 3.783654 3.766553 5.397718 4.715922 3.054425 12 H 2.151163 5.336703 4.301152 4.963528 4.714265 13 H 1.088218 5.842209 2.491225 4.300924 5.392521 14 H 4.245140 4.428247 5.877938 5.224357 3.532413 15 O 4.841090 3.167707 6.137536 4.929692 2.681586 16 S 5.419824 2.397609 6.228223 4.461226 1.824959 17 O 5.792294 3.509848 6.650485 5.000677 2.641018 18 H 4.055245 4.559897 5.884103 5.503879 4.007798 19 H 4.767742 1.774044 4.762112 2.578842 1.111938 11 12 13 14 15 11 C 0.000000 12 H 2.664980 0.000000 13 H 4.643247 2.478395 0.000000 14 H 1.111387 3.012355 5.041191 0.000000 15 O 1.428023 3.997662 5.790555 2.073652 0.000000 16 S 2.655340 5.101714 6.472548 2.913372 1.684897 17 O 3.052453 5.378201 6.797349 2.745972 2.568222 18 H 1.110428 2.490637 4.750106 1.811145 1.987319 19 H 3.883122 5.401876 5.830505 4.122694 3.602058 16 17 18 19 16 S 0.000000 17 O 1.466368 0.000000 18 H 3.547327 4.040713 0.000000 19 H 2.409769 2.724264 4.919855 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 -3.007764 -0.857591 0.071087 2 6 0 -1.756794 -1.449083 -0.088623 3 6 0 -0.584983 -0.665358 -0.126262 4 6 0 -0.695038 0.729701 -0.011304 5 6 0 -1.961871 1.317993 0.151067 6 6 0 -3.112433 0.533282 0.194153 7 1 0 0.726117 -1.897246 -1.281498 8 1 0 -3.903511 -1.475969 0.101398 9 1 0 -1.682806 -2.531488 -0.180322 10 6 0 0.708469 -1.387290 -0.296517 11 6 0 0.496241 1.648143 -0.030780 12 1 0 -2.045497 2.400539 0.244145 13 1 0 -4.087778 0.998600 0.322214 14 1 0 0.826211 1.896027 1.001138 15 8 0 1.601809 1.100190 -0.749611 16 16 0 2.217957 -0.366685 -0.195070 17 8 0 2.533125 -0.242588 1.231641 18 1 0 0.295222 2.588631 -0.585870 19 1 0 0.790306 -2.191729 0.466756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2498389 0.7132249 0.5922977 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 342.2188088759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000152 0.000064 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778957739130E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062119 -0.000022459 -0.000049238 2 6 -0.000094124 0.000068909 0.000071438 3 6 -0.000065386 -0.000000429 -0.000017921 4 6 -0.000018057 0.000124403 0.000052921 5 6 0.000105294 -0.000151848 -0.000088106 6 6 0.000021958 0.000080861 0.000024943 7 1 -0.000072787 0.000084166 -0.000013430 8 1 -0.000021306 0.000005077 0.000032764 9 1 0.000007028 -0.000040255 -0.000021832 10 6 0.000234913 -0.000141742 0.000134183 11 6 -0.000148548 -0.000069742 -0.000112200 12 1 -0.000022847 0.000026557 0.000034008 13 1 -0.000004058 -0.000022190 -0.000016354 14 1 0.000025751 0.000018696 0.000023411 15 8 0.000195083 -0.000131399 0.000141772 16 16 -0.000151330 0.000019410 0.000079215 17 8 -0.000049310 0.000057880 -0.000193880 18 1 0.000030801 -0.000011220 0.000041509 19 1 -0.000035196 0.000105326 -0.000123201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234913 RMS 0.000086925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221020 RMS 0.000044622 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.97D-07 DEPred=-2.77D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 1.71D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00422 0.01266 0.01302 0.01569 Eigenvalues --- 0.01706 0.01879 0.02176 0.02694 0.02804 Eigenvalues --- 0.02996 0.04547 0.06054 0.06913 0.07952 Eigenvalues --- 0.08192 0.09791 0.11710 0.12474 0.12520 Eigenvalues --- 0.13986 0.15933 0.16000 0.16049 0.16254 Eigenvalues --- 0.19531 0.21713 0.21952 0.22142 0.23197 Eigenvalues --- 0.24350 0.25362 0.30742 0.33353 0.33684 Eigenvalues --- 0.33779 0.34201 0.36648 0.37177 0.37345 Eigenvalues --- 0.38486 0.40791 0.41385 0.45434 0.46246 Eigenvalues --- 0.47729 0.48974 0.50575 0.57347 0.74573 Eigenvalues --- 1.27328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.20932534D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48630 -1.33086 -0.29140 0.00365 0.13231 Iteration 1 RMS(Cart)= 0.00530089 RMS(Int)= 0.00001589 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00006 0.00002 -0.00003 -0.00001 2.63228 R2 2.64604 -0.00003 0.00007 0.00003 0.00010 2.64614 R3 2.05770 0.00000 -0.00002 -0.00001 -0.00003 2.05767 R4 2.66497 0.00002 0.00000 0.00001 0.00000 2.66497 R5 2.05753 0.00004 -0.00013 0.00000 -0.00012 2.05741 R6 2.65338 0.00000 -0.00014 -0.00004 -0.00018 2.65320 R7 2.81765 0.00008 -0.00015 0.00003 -0.00013 2.81752 R8 2.65728 -0.00008 0.00022 0.00004 0.00025 2.65753 R9 2.84280 -0.00008 0.00023 0.00002 0.00025 2.84305 R10 2.63305 -0.00006 0.00002 -0.00003 -0.00001 2.63304 R11 2.05934 0.00004 -0.00014 0.00000 -0.00014 2.05920 R12 2.05643 0.00000 -0.00001 0.00000 -0.00001 2.05642 R13 2.09628 -0.00004 0.00010 -0.00001 0.00009 2.09637 R14 3.44867 -0.00007 0.00002 -0.00015 -0.00013 3.44854 R15 2.10126 -0.00017 0.00025 -0.00007 0.00019 2.10144 R16 2.10022 0.00003 0.00000 0.00001 0.00001 2.10022 R17 2.69857 0.00003 -0.00023 -0.00005 -0.00028 2.69830 R18 2.09841 -0.00004 0.00021 0.00003 0.00024 2.09865 R19 3.18399 -0.00022 0.00068 0.00010 0.00078 3.18478 R20 2.77103 -0.00019 0.00018 -0.00006 0.00012 2.77116 A1 2.09325 -0.00002 0.00005 -0.00002 0.00003 2.09328 A2 2.09535 0.00003 -0.00010 0.00003 -0.00007 2.09528 A3 2.09459 -0.00001 0.00006 -0.00002 0.00004 2.09463 A4 2.10984 0.00002 -0.00010 0.00001 -0.00009 2.10975 A5 2.08613 -0.00002 0.00016 0.00001 0.00018 2.08631 A6 2.08721 0.00001 -0.00007 -0.00002 -0.00009 2.08712 A7 2.07698 -0.00001 0.00009 0.00002 0.00011 2.07709 A8 2.04293 0.00003 0.00005 0.00001 0.00007 2.04300 A9 2.16326 -0.00002 -0.00014 -0.00003 -0.00018 2.16308 A10 2.08948 -0.00004 0.00006 -0.00003 0.00003 2.08951 A11 2.14535 0.00001 0.00059 0.00021 0.00079 2.14614 A12 2.04822 0.00003 -0.00065 -0.00018 -0.00082 2.04740 A13 2.10817 0.00005 -0.00016 0.00002 -0.00014 2.10803 A14 2.08816 -0.00002 0.00004 -0.00002 0.00002 2.08818 A15 2.08685 -0.00003 0.00012 0.00000 0.00012 2.08697 A16 2.08861 0.00000 0.00005 0.00000 0.00005 2.08866 A17 2.09680 -0.00002 0.00006 -0.00002 0.00004 2.09684 A18 2.09778 0.00003 -0.00012 0.00003 -0.00009 2.09769 A19 1.91534 -0.00003 0.00029 -0.00004 0.00025 1.91560 A20 2.02684 -0.00003 -0.00063 -0.00026 -0.00091 2.02594 A21 1.91320 0.00002 0.00024 0.00008 0.00032 1.91352 A22 1.86846 0.00000 0.00073 0.00021 0.00095 1.86941 A23 1.85017 0.00003 -0.00029 0.00006 -0.00023 1.84994 A24 1.88132 0.00002 -0.00032 -0.00002 -0.00034 1.88099 A25 1.93827 0.00002 -0.00023 -0.00007 -0.00030 1.93797 A26 1.96636 -0.00001 0.00087 0.00030 0.00116 1.96752 A27 1.96082 0.00003 -0.00059 -0.00010 -0.00069 1.96012 A28 1.89981 -0.00003 -0.00001 -0.00010 -0.00011 1.89969 A29 1.90603 -0.00002 0.00014 0.00003 0.00017 1.90620 A30 1.78596 0.00000 -0.00017 -0.00005 -0.00021 1.78575 A31 2.03925 0.00004 -0.00012 0.00013 0.00000 2.03925 A32 1.73768 0.00004 -0.00078 -0.00029 -0.00109 1.73659 A33 1.85375 0.00005 -0.00006 0.00003 -0.00003 1.85372 A34 1.90196 -0.00007 0.00028 0.00021 0.00049 1.90245 D1 0.00210 0.00000 -0.00019 -0.00003 -0.00022 0.00188 D2 3.13802 0.00001 -0.00075 -0.00006 -0.00081 3.13721 D3 -3.13827 0.00001 -0.00060 0.00004 -0.00057 -3.13884 D4 -0.00235 0.00002 -0.00116 0.00001 -0.00115 -0.00350 D5 0.00399 0.00000 0.00051 -0.00004 0.00047 0.00446 D6 -3.13822 0.00000 0.00087 0.00002 0.00089 -3.13733 D7 -3.13883 -0.00001 0.00093 -0.00011 0.00082 -3.13801 D8 0.00215 -0.00001 0.00128 -0.00005 0.00123 0.00338 D9 -0.00929 0.00001 -0.00073 0.00002 -0.00072 -0.01001 D10 3.13852 0.00001 -0.00045 0.00015 -0.00030 3.13822 D11 3.13797 0.00000 -0.00018 0.00005 -0.00013 3.13784 D12 0.00260 0.00000 0.00010 0.00019 0.00029 0.00288 D13 0.01039 -0.00002 0.00133 0.00007 0.00139 0.01178 D14 3.13407 -0.00001 0.00091 -0.00003 0.00088 3.13495 D15 -3.13788 -0.00002 0.00103 -0.00008 0.00095 -3.13693 D16 -0.01419 -0.00001 0.00061 -0.00017 0.00043 -0.01376 D17 1.11075 0.00003 0.00478 0.00240 0.00719 1.11794 D18 -3.05114 -0.00001 0.00553 0.00247 0.00799 -3.04314 D19 -0.91446 0.00000 0.00483 0.00231 0.00714 -0.90732 D20 -2.02428 0.00003 0.00508 0.00255 0.00763 -2.01666 D21 0.09701 -0.00001 0.00582 0.00261 0.00843 0.10544 D22 2.23369 0.00000 0.00513 0.00245 0.00758 2.24127 D23 -0.00448 0.00001 -0.00103 -0.00013 -0.00116 -0.00564 D24 3.13736 -0.00001 -0.00014 -0.00007 -0.00021 3.13715 D25 -3.12915 0.00001 -0.00064 -0.00005 -0.00069 -3.12984 D26 0.01269 -0.00001 0.00025 0.00001 0.00026 0.01296 D27 -1.67195 0.00001 -0.00568 -0.00198 -0.00766 -1.67960 D28 0.46448 -0.00002 -0.00524 -0.00195 -0.00719 0.45729 D29 2.47072 0.00000 -0.00527 -0.00189 -0.00716 2.46357 D30 1.45213 0.00001 -0.00608 -0.00207 -0.00815 1.44399 D31 -2.69463 -0.00002 -0.00564 -0.00204 -0.00768 -2.70231 D32 -0.68838 0.00000 -0.00567 -0.00198 -0.00765 -0.69603 D33 -0.00280 0.00000 0.00009 0.00012 0.00022 -0.00258 D34 3.13941 0.00000 -0.00026 0.00006 -0.00020 3.13921 D35 3.13855 0.00002 -0.00079 0.00006 -0.00074 3.13781 D36 -0.00243 0.00002 -0.00115 0.00000 -0.00115 -0.00358 D37 -0.50612 0.00001 -0.00655 -0.00260 -0.00916 -0.51528 D38 1.46787 -0.00003 -0.00657 -0.00248 -0.00905 1.45881 D39 1.63989 -0.00004 -0.00604 -0.00266 -0.00870 1.63118 D40 -2.66931 -0.00008 -0.00605 -0.00254 -0.00860 -2.67791 D41 -2.65948 0.00000 -0.00617 -0.00250 -0.00867 -2.66816 D42 -0.68550 -0.00004 -0.00618 -0.00238 -0.00857 -0.69406 D43 -1.03525 0.00001 0.00329 0.00141 0.00470 -1.03054 D44 1.12266 0.00000 0.00359 0.00144 0.00503 1.12770 D45 3.13846 -0.00002 0.00367 0.00141 0.00508 -3.13965 D46 1.00352 0.00000 0.00238 0.00081 0.00318 1.00670 D47 -0.93267 -0.00006 0.00269 0.00084 0.00354 -0.92913 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020923 0.001800 NO RMS Displacement 0.005301 0.001200 NO Predicted change in Energy=-5.470785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086862 -0.356791 -0.170031 2 6 0 -1.694187 -0.382171 -0.179951 3 6 0 -0.947775 0.809454 -0.071858 4 6 0 -1.629194 2.032400 0.034559 5 6 0 -3.035364 2.048307 0.046031 6 6 0 -3.762707 0.864069 -0.053780 7 1 0 0.869938 0.284188 -1.067750 8 1 0 -3.649736 -1.285305 -0.251748 9 1 0 -1.175351 -1.335407 -0.266502 10 6 0 0.537737 0.682943 -0.087294 11 6 0 -0.922925 3.354618 0.162530 12 1 0 -3.562932 2.997801 0.132861 13 1 0 -4.850602 0.887387 -0.041677 14 1 0 -0.844274 3.663525 1.227228 15 8 0 0.384573 3.339508 -0.411103 16 16 0 1.476780 2.218437 0.213841 17 8 0 1.544266 2.378117 1.669991 18 1 0 -1.425796 4.158781 -0.415205 19 1 0 0.857036 -0.064566 0.671588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392942 0.000000 3 C 2.438331 1.410243 0.000000 4 C 2.806223 2.424952 1.404013 0.000000 5 C 2.415333 2.785147 2.430366 1.406306 0.000000 6 C 1.400279 2.418225 2.815520 2.434066 1.393345 7 H 4.107678 2.794093 2.138173 3.242991 4.427641 8 H 1.088872 2.155221 3.423590 3.895090 3.402807 9 H 2.149621 1.088733 2.165665 3.411559 3.873867 10 C 3.771685 2.474780 1.490969 2.555674 3.827407 11 C 4.309034 3.830891 2.556054 1.504477 2.486446 12 H 3.401717 3.874825 3.416112 2.163563 1.089682 13 H 2.162229 3.404975 3.903721 3.419698 2.156506 14 H 4.810870 4.366939 3.137524 2.167747 2.967327 15 O 5.076574 4.269141 2.879481 2.441804 3.684038 16 S 5.254140 4.119862 2.818745 3.116701 4.518467 17 O 5.684431 4.639941 3.421258 3.586783 4.870219 18 H 4.817639 4.554956 3.400645 2.182924 2.693983 19 H 4.043272 2.708270 2.138683 3.314274 4.472844 6 7 8 9 10 6 C 0.000000 7 H 4.777635 0.000000 8 H 2.161427 4.853516 0.000000 9 H 3.402552 2.729155 2.474936 0.000000 10 C 4.304387 1.109350 4.629900 2.653398 0.000000 11 C 3.783382 3.762378 5.397778 4.716367 3.055125 12 H 2.151175 5.334369 4.301216 4.963539 4.714077 13 H 1.088212 5.843051 2.491345 4.301026 5.392409 14 H 4.242073 4.430052 5.877832 5.227825 3.538614 15 O 4.843078 3.162554 6.139213 4.930426 2.680606 16 S 5.418317 2.398344 6.226889 4.460306 1.824891 17 O 5.781669 3.512049 6.640136 4.993654 2.640978 18 H 4.055478 4.550679 5.883086 5.501903 4.005551 19 H 4.767656 1.774005 4.759595 2.574033 1.112036 11 12 13 14 15 11 C 0.000000 12 H 2.664176 0.000000 13 H 4.642797 2.478387 0.000000 14 H 1.111391 3.005317 5.036638 0.000000 15 O 1.427878 3.999432 5.792791 2.073446 0.000000 16 S 2.655584 5.100261 6.470915 2.915909 1.685311 17 O 3.051725 5.369381 6.785751 2.748352 2.569069 18 H 1.110557 2.493111 4.750877 1.811362 1.987124 19 H 3.888215 5.404113 5.830273 4.135439 3.603216 16 17 18 19 16 S 0.000000 17 O 1.466433 0.000000 18 H 3.547617 4.042287 0.000000 19 H 2.409506 2.726865 4.922307 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 -3.006554 -0.857302 0.072510 2 6 0 -1.756033 -1.448849 -0.090453 3 6 0 -0.584241 -0.665180 -0.129843 4 6 0 -0.693851 0.729762 -0.014197 5 6 0 -1.960242 1.318173 0.152309 6 6 0 -3.110746 0.533498 0.197408 7 1 0 0.727789 -1.890184 -1.291622 8 1 0 -3.902333 -1.475571 0.103615 9 1 0 -1.682188 -2.531142 -0.182806 10 6 0 0.708812 -1.386959 -0.303158 11 6 0 0.496847 1.649108 -0.036407 12 1 0 -2.043480 2.400615 0.246108 13 1 0 -4.085647 0.998792 0.328840 14 1 0 0.824198 1.902953 0.994900 15 8 0 1.604923 1.099617 -0.749892 16 16 0 2.218054 -0.367261 -0.190773 17 8 0 2.523116 -0.243649 1.238242 18 1 0 0.295360 2.586341 -0.597063 19 1 0 0.789177 -2.196888 0.454590 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2462730 0.7139180 0.5929813 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 342.2428428091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000317 0.000122 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778966656259E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.000070607 -0.000004612 -0.000080033 2 6 -0.000148692 0.000094907 0.000134974 3 6 -0.000063618 -0.000001263 -0.000053208 4 6 -0.000088063 0.000224029 0.000104269 5 6 0.000185620 -0.000234839 -0.000188262 6 6 0.000046588 0.000084797 0.000063089 7 1 -0.000090950 0.000140527 0.000007495 8 1 -0.000031614 0.000004173 0.000055574 9 1 0.000008039 -0.000071079 -0.000046037 10 6 0.000342170 -0.000200497 0.000153518 11 6 -0.000230138 -0.000090185 -0.000146912 12 1 -0.000038362 0.000043255 0.000066484 13 1 -0.000006752 -0.000030552 -0.000036966 14 1 0.000045014 0.000012089 0.000018002 15 8 0.000303907 -0.000216405 0.000203736 16 16 -0.000265367 0.000032914 0.000122414 17 8 -0.000030568 0.000103913 -0.000283364 18 1 0.000052104 -0.000023183 0.000071267 19 1 -0.000059925 0.000132011 -0.000166040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342170 RMS 0.000132884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342363 RMS 0.000068789 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -8.92D-07 DEPred=-5.47D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 3.58D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00421 0.01260 0.01307 0.01576 Eigenvalues --- 0.01713 0.01870 0.02181 0.02691 0.02871 Eigenvalues --- 0.03021 0.04664 0.06152 0.06960 0.07904 Eigenvalues --- 0.08124 0.09760 0.11726 0.12501 0.12527 Eigenvalues --- 0.13974 0.15938 0.16000 0.16046 0.16226 Eigenvalues --- 0.19782 0.21701 0.21971 0.22335 0.23324 Eigenvalues --- 0.24359 0.25727 0.30775 0.33352 0.33683 Eigenvalues --- 0.33766 0.34218 0.36478 0.37168 0.37376 Eigenvalues --- 0.38540 0.40655 0.41547 0.45362 0.46184 Eigenvalues --- 0.47736 0.49160 0.50643 0.56746 0.75161 Eigenvalues --- 1.30189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.72301507D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31252 -1.64678 0.40321 -0.06061 -0.00834 Iteration 1 RMS(Cart)= 0.00896376 RMS(Int)= 0.00004589 Iteration 2 RMS(Cart)= 0.00005577 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63228 -0.00009 -0.00001 -0.00006 -0.00007 2.63221 R2 2.64614 -0.00007 0.00012 0.00005 0.00017 2.64632 R3 2.05767 0.00001 -0.00003 0.00000 -0.00004 2.05763 R4 2.66497 0.00005 0.00000 0.00001 0.00001 2.66499 R5 2.05741 0.00007 -0.00014 0.00000 -0.00014 2.05727 R6 2.65320 0.00003 -0.00021 -0.00006 -0.00028 2.65292 R7 2.81752 0.00012 -0.00014 0.00002 -0.00012 2.81740 R8 2.65753 -0.00014 0.00029 0.00006 0.00035 2.65788 R9 2.84305 -0.00012 0.00028 0.00004 0.00032 2.84337 R10 2.63304 -0.00009 -0.00001 -0.00006 -0.00007 2.63297 R11 2.05920 0.00006 -0.00015 0.00000 -0.00015 2.05905 R12 2.05642 0.00001 -0.00001 0.00000 -0.00001 2.05641 R13 2.09637 -0.00008 0.00010 -0.00003 0.00007 2.09644 R14 3.44854 -0.00010 -0.00017 -0.00010 -0.00027 3.44827 R15 2.10144 -0.00022 0.00020 -0.00013 0.00007 2.10152 R16 2.10022 0.00002 0.00001 0.00001 0.00002 2.10025 R17 2.69830 0.00006 -0.00032 -0.00008 -0.00040 2.69790 R18 2.09865 -0.00008 0.00028 0.00006 0.00034 2.09899 R19 3.18478 -0.00034 0.00090 0.00006 0.00096 3.18574 R20 2.77116 -0.00027 0.00013 -0.00012 0.00001 2.77116 A1 2.09328 -0.00003 0.00003 -0.00002 0.00001 2.09329 A2 2.09528 0.00005 -0.00007 0.00006 -0.00001 2.09526 A3 2.09463 -0.00002 0.00004 -0.00004 0.00000 2.09463 A4 2.10975 0.00002 -0.00010 0.00001 -0.00009 2.10966 A5 2.08631 -0.00004 0.00020 0.00003 0.00023 2.08654 A6 2.08712 0.00002 -0.00011 -0.00004 -0.00015 2.08697 A7 2.07709 -0.00003 0.00012 0.00003 0.00016 2.07725 A8 2.04300 0.00005 0.00008 0.00003 0.00015 2.04315 A9 2.16308 -0.00002 -0.00021 -0.00007 -0.00032 2.16276 A10 2.08951 -0.00006 0.00003 -0.00005 -0.00002 2.08949 A11 2.14614 -0.00001 0.00092 0.00040 0.00128 2.14742 A12 2.04740 0.00007 -0.00095 -0.00035 -0.00127 2.04613 A13 2.10803 0.00009 -0.00015 0.00003 -0.00013 2.10790 A14 2.08818 -0.00003 0.00001 -0.00003 -0.00002 2.08816 A15 2.08697 -0.00005 0.00014 0.00000 0.00014 2.08712 A16 2.08866 0.00000 0.00005 0.00000 0.00005 2.08871 A17 2.09684 -0.00004 0.00004 -0.00004 -0.00001 2.09683 A18 2.09769 0.00003 -0.00009 0.00005 -0.00005 2.09765 A19 1.91560 -0.00003 0.00028 -0.00003 0.00027 1.91586 A20 2.02594 -0.00004 -0.00107 -0.00052 -0.00164 2.02429 A21 1.91352 0.00001 0.00038 0.00021 0.00060 1.91411 A22 1.86941 -0.00002 0.00110 0.00036 0.00148 1.87089 A23 1.84994 0.00004 -0.00025 0.00010 -0.00015 1.84979 A24 1.88099 0.00003 -0.00038 -0.00007 -0.00043 1.88055 A25 1.93797 0.00003 -0.00035 -0.00013 -0.00048 1.93749 A26 1.96752 -0.00002 0.00135 0.00057 0.00189 1.96941 A27 1.96012 0.00004 -0.00080 -0.00020 -0.00098 1.95914 A28 1.89969 -0.00004 -0.00015 -0.00020 -0.00034 1.89936 A29 1.90620 -0.00002 0.00019 0.00005 0.00025 1.90644 A30 1.78575 0.00001 -0.00024 -0.00010 -0.00033 1.78543 A31 2.03925 0.00007 0.00002 0.00026 0.00025 2.03950 A32 1.73659 0.00004 -0.00127 -0.00054 -0.00186 1.73473 A33 1.85372 0.00014 -0.00003 0.00006 0.00003 1.85375 A34 1.90245 -0.00010 0.00059 0.00037 0.00096 1.90342 D1 0.00188 0.00000 -0.00025 -0.00003 -0.00029 0.00159 D2 3.13721 0.00002 -0.00092 -0.00007 -0.00099 3.13622 D3 -3.13884 0.00001 -0.00063 0.00007 -0.00056 -3.13940 D4 -0.00350 0.00004 -0.00130 0.00003 -0.00127 -0.00477 D5 0.00446 0.00000 0.00053 -0.00005 0.00048 0.00494 D6 -3.13733 -0.00001 0.00100 0.00003 0.00103 -3.13630 D7 -3.13801 -0.00002 0.00090 -0.00015 0.00075 -3.13726 D8 0.00338 -0.00002 0.00138 -0.00007 0.00131 0.00469 D9 -0.01001 0.00002 -0.00080 -0.00003 -0.00084 -0.01085 D10 3.13822 0.00002 -0.00031 0.00020 -0.00011 3.13811 D11 3.13784 0.00000 -0.00014 0.00000 -0.00013 3.13771 D12 0.00288 0.00000 0.00035 0.00024 0.00060 0.00348 D13 0.01178 -0.00004 0.00158 0.00018 0.00176 0.01354 D14 3.13495 -0.00002 0.00099 0.00001 0.00099 3.13595 D15 -3.13693 -0.00003 0.00105 -0.00007 0.00097 -3.13596 D16 -0.01376 -0.00002 0.00046 -0.00024 0.00021 -0.01355 D17 1.11794 0.00005 0.00848 0.00443 0.01292 1.13086 D18 -3.04314 -0.00002 0.00940 0.00451 0.01390 -3.02924 D19 -0.90732 0.00001 0.00841 0.00420 0.01261 -0.89471 D20 -2.01666 0.00005 0.00900 0.00468 0.01369 -2.00297 D21 0.10544 -0.00002 0.00991 0.00476 0.01467 0.12011 D22 2.24127 0.00001 0.00893 0.00445 0.01338 2.25464 D23 -0.00564 0.00003 -0.00132 -0.00027 -0.00159 -0.00723 D24 3.13715 -0.00001 -0.00024 -0.00017 -0.00041 3.13674 D25 -3.12984 0.00002 -0.00079 -0.00012 -0.00090 -3.13074 D26 0.01296 -0.00003 0.00030 -0.00002 0.00028 0.01323 D27 -1.67960 0.00001 -0.00894 -0.00374 -0.01267 -1.69227 D28 0.45729 -0.00003 -0.00841 -0.00369 -0.01210 0.44518 D29 2.46357 -0.00001 -0.00836 -0.00357 -0.01194 2.45163 D30 1.44399 0.00003 -0.00951 -0.00390 -0.01341 1.43058 D31 -2.70231 -0.00002 -0.00898 -0.00385 -0.01284 -2.71515 D32 -0.69603 0.00001 -0.00893 -0.00373 -0.01267 -0.70870 D33 -0.00258 -0.00001 0.00026 0.00020 0.00046 -0.00212 D34 3.13921 -0.00001 -0.00021 0.00012 -0.00009 3.13912 D35 3.13781 0.00003 -0.00082 0.00011 -0.00071 3.13710 D36 -0.00358 0.00004 -0.00130 0.00003 -0.00127 -0.00485 D37 -0.51528 0.00002 -0.01072 -0.00479 -0.01550 -0.53078 D38 1.45881 -0.00003 -0.01059 -0.00458 -0.01517 1.44364 D39 1.63118 -0.00005 -0.01023 -0.00490 -0.01513 1.61606 D40 -2.67791 -0.00010 -0.01009 -0.00469 -0.01479 -2.69270 D41 -2.66816 0.00000 -0.01016 -0.00463 -0.01479 -2.68294 D42 -0.69406 -0.00005 -0.01003 -0.00443 -0.01446 -0.70852 D43 -1.03054 -0.00001 0.00553 0.00263 0.00818 -1.02237 D44 1.12770 -0.00001 0.00591 0.00271 0.00861 1.13631 D45 -3.13965 -0.00005 0.00595 0.00264 0.00860 -3.13105 D46 1.00670 0.00001 0.00371 0.00148 0.00516 1.01186 D47 -0.92913 -0.00013 0.00411 0.00153 0.00564 -0.92349 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.034794 0.001800 NO RMS Displacement 0.008965 0.001200 NO Predicted change in Energy=-8.686472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.085760 -0.356687 -0.166196 2 6 0 -1.693149 -0.382182 -0.179399 3 6 0 -0.946498 0.809528 -0.073838 4 6 0 -1.627408 2.032606 0.032371 5 6 0 -3.033716 2.048624 0.048307 6 6 0 -3.761287 0.864344 -0.048783 7 1 0 0.870284 0.296450 -1.078103 8 1 0 -3.648880 -1.285153 -0.246507 9 1 0 -1.174399 -1.335387 -0.265883 10 6 0 0.538931 0.683241 -0.092538 11 6 0 -0.922265 3.355978 0.156558 12 1 0 -3.560893 2.998221 0.135363 13 1 0 -4.849129 0.887649 -0.033153 14 1 0 -0.853175 3.672457 1.219706 15 8 0 0.390045 3.339500 -0.405408 16 16 0 1.475670 2.216034 0.228026 17 8 0 1.525854 2.367906 1.685713 18 1 0 -1.421375 4.155301 -0.431409 19 1 0 0.859778 -0.073134 0.656903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392907 0.000000 3 C 2.438244 1.410250 0.000000 4 C 2.806233 2.424947 1.403866 0.000000 5 C 2.415417 2.785280 2.430382 1.406490 0.000000 6 C 1.400371 2.418281 2.815434 2.434103 1.393306 7 H 4.111988 2.799892 2.138338 3.238186 4.424944 8 H 1.088853 2.155166 3.423503 3.895079 3.402853 9 H 2.149673 1.088661 2.165521 3.411386 3.873927 10 C 3.771639 2.474843 1.490904 2.555271 3.827259 11 C 4.309149 3.831576 2.556967 1.504647 2.485784 12 H 3.401779 3.874877 3.416022 2.163651 1.089601 13 H 2.162301 3.405007 3.903625 3.419753 2.156437 14 H 4.810318 4.370715 3.142981 2.167559 2.960367 15 O 5.079394 4.271029 2.880458 2.443305 3.687053 16 S 5.251757 4.118026 2.817140 3.114646 4.516070 17 O 5.667447 4.626403 3.411317 3.576175 4.855175 18 H 4.816487 4.552595 3.398170 2.182516 2.695897 19 H 4.040441 2.704135 2.139090 3.318174 4.475661 6 7 8 9 10 6 C 0.000000 7 H 4.778436 0.000000 8 H 2.161497 4.859615 0.000000 9 H 3.402638 2.739219 2.475067 0.000000 10 C 4.304252 1.109387 4.629906 2.653376 0.000000 11 C 3.782916 3.754774 5.397869 4.717090 3.056250 12 H 2.151162 5.329859 4.301262 4.963519 4.713770 13 H 1.088204 5.844067 2.491423 4.301128 5.392263 14 H 4.236942 4.432568 5.877384 5.233418 3.548993 15 O 4.846352 3.153299 6.142115 4.931685 2.678762 16 S 5.415663 2.399431 6.224508 4.458633 1.824746 17 O 5.763942 3.515590 6.622400 4.981412 2.640888 18 H 4.056104 4.534384 5.881709 5.498732 4.001604 19 H 4.767714 1.773964 4.755326 2.565675 1.112074 11 12 13 14 15 11 C 0.000000 12 H 2.662856 0.000000 13 H 4.642080 2.478399 0.000000 14 H 1.111403 2.993682 5.029161 0.000000 15 O 1.427667 4.002352 5.796472 2.073030 0.000000 16 S 2.656063 5.097781 6.468068 2.920294 1.685822 17 O 3.050883 5.354987 6.766541 2.752961 2.570378 18 H 1.110735 2.497519 4.752437 1.811676 1.986819 19 H 3.896772 5.408101 5.830172 4.156971 3.604889 16 17 18 19 16 S 0.000000 17 O 1.466436 0.000000 18 H 3.548025 4.045139 0.000000 19 H 2.409056 2.731444 4.926231 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 -3.004427 -0.856966 0.075077 2 6 0 -1.754632 -1.448458 -0.093267 3 6 0 -0.582941 -0.664796 -0.135890 4 6 0 -0.691897 0.729946 -0.019010 5 6 0 -1.957595 1.318382 0.154090 6 6 0 -3.107939 0.533742 0.202578 7 1 0 0.730668 -1.877193 -1.309353 8 1 0 -3.900204 -1.475103 0.108110 9 1 0 -1.680976 -2.530599 -0.186698 10 6 0 0.709493 -1.386194 -0.314763 11 6 0 0.497764 1.650799 -0.045489 12 1 0 -2.040274 2.400668 0.249230 13 1 0 -4.082188 0.998897 0.339175 14 1 0 0.820610 1.914436 0.984794 15 8 0 1.610200 1.098811 -0.749782 16 16 0 2.218126 -0.368101 -0.183575 17 8 0 2.506325 -0.245962 1.249065 18 1 0 0.295771 2.582603 -0.615290 19 1 0 0.787430 -2.205619 0.433019 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2404228 0.7151006 0.5941384 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 342.2860676198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 0.000537 0.000194 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778981423662E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061053 0.000025621 -0.000109243 2 6 -0.000199866 0.000116676 0.000214620 3 6 -0.000046840 -0.000015339 -0.000101503 4 6 -0.000179688 0.000358185 0.000168401 5 6 0.000274168 -0.000317150 -0.000316226 6 6 0.000073071 0.000066910 0.000110473 7 1 -0.000108035 0.000211634 0.000029236 8 1 -0.000040500 0.000001633 0.000076625 9 1 0.000007653 -0.000107688 -0.000075152 10 6 0.000448621 -0.000263322 0.000163755 11 6 -0.000326200 -0.000116795 -0.000188505 12 1 -0.000057615 0.000062405 0.000104519 13 1 -0.000009871 -0.000036657 -0.000059569 14 1 0.000069178 0.000000670 0.000010994 15 8 0.000441259 -0.000305111 0.000278520 16 16 -0.000406644 0.000028954 0.000134545 17 8 0.000004756 0.000188445 -0.000343065 18 1 0.000077128 -0.000040165 0.000109974 19 1 -0.000081625 0.000141094 -0.000208399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448621 RMS 0.000185959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485646 RMS 0.000097764 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.48D-06 DEPred=-8.69D-07 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 4.0339D+00 1.8282D-01 Trust test= 1.70D+00 RLast= 6.09D-02 DXMaxT set to 2.40D+00 ITU= 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00425 0.01249 0.01311 0.01573 Eigenvalues --- 0.01713 0.01858 0.02179 0.02688 0.02904 Eigenvalues --- 0.03030 0.04738 0.06195 0.07049 0.07793 Eigenvalues --- 0.08071 0.09985 0.11732 0.12522 0.12578 Eigenvalues --- 0.14056 0.15938 0.16000 0.16043 0.16189 Eigenvalues --- 0.19963 0.21667 0.21976 0.22474 0.23443 Eigenvalues --- 0.24357 0.26096 0.30804 0.33351 0.33683 Eigenvalues --- 0.33757 0.34219 0.36350 0.37161 0.37409 Eigenvalues --- 0.38560 0.40361 0.41614 0.45255 0.46185 Eigenvalues --- 0.47735 0.49333 0.51003 0.55877 0.75520 Eigenvalues --- 1.29399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-9.43570085D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.82234 -4.19771 5.12735 -2.42137 -0.33061 Iteration 1 RMS(Cart)= 0.01727122 RMS(Int)= 0.00017067 Iteration 2 RMS(Cart)= 0.00020783 RMS(Int)= 0.00004355 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 -0.00011 -0.00003 -0.00012 -0.00014 2.63207 R2 2.64632 -0.00012 0.00020 0.00007 0.00029 2.64661 R3 2.05763 0.00001 -0.00004 -0.00001 -0.00005 2.05759 R4 2.66499 0.00009 0.00001 0.00003 0.00002 2.66501 R5 2.05727 0.00010 -0.00022 0.00001 -0.00021 2.05706 R6 2.65292 0.00008 -0.00033 -0.00014 -0.00051 2.65242 R7 2.81740 0.00017 -0.00026 0.00006 -0.00022 2.81718 R8 2.65788 -0.00020 0.00044 0.00012 0.00056 2.65844 R9 2.84337 -0.00016 0.00049 0.00009 0.00058 2.84395 R10 2.63297 -0.00010 -0.00004 -0.00013 -0.00016 2.63281 R11 2.05905 0.00009 -0.00025 0.00000 -0.00024 2.05880 R12 2.05641 0.00001 -0.00001 0.00000 -0.00001 2.05640 R13 2.09644 -0.00013 0.00009 -0.00006 0.00003 2.09647 R14 3.44827 -0.00012 -0.00011 -0.00031 -0.00043 3.44784 R15 2.10152 -0.00026 0.00030 -0.00030 0.00000 2.10152 R16 2.10025 0.00002 -0.00003 0.00005 0.00002 2.10027 R17 2.69790 0.00010 -0.00053 -0.00018 -0.00070 2.69720 R18 2.09899 -0.00012 0.00048 0.00012 0.00060 2.09958 R19 3.18574 -0.00049 0.00134 0.00032 0.00168 3.18743 R20 2.77116 -0.00032 0.00011 -0.00024 -0.00013 2.77103 A1 2.09329 -0.00003 0.00005 -0.00005 0.00000 2.09329 A2 2.09526 0.00006 -0.00011 0.00014 0.00003 2.09529 A3 2.09463 -0.00002 0.00006 -0.00009 -0.00003 2.09460 A4 2.10966 0.00003 -0.00016 0.00003 -0.00017 2.10949 A5 2.08654 -0.00006 0.00033 0.00006 0.00040 2.08694 A6 2.08697 0.00003 -0.00017 -0.00009 -0.00024 2.08673 A7 2.07725 -0.00005 0.00020 0.00007 0.00031 2.07756 A8 2.04315 0.00008 0.00020 0.00012 0.00044 2.04359 A9 2.16276 -0.00003 -0.00041 -0.00019 -0.00076 2.16200 A10 2.08949 -0.00008 0.00004 -0.00013 -0.00007 2.08942 A11 2.14742 -0.00004 0.00158 0.00085 0.00231 2.14973 A12 2.04613 0.00012 -0.00164 -0.00073 -0.00226 2.04387 A13 2.10790 0.00012 -0.00025 0.00008 -0.00020 2.10770 A14 2.08816 -0.00004 0.00002 -0.00007 -0.00004 2.08813 A15 2.08712 -0.00008 0.00023 -0.00001 0.00023 2.08735 A16 2.08871 0.00001 0.00009 0.00000 0.00010 2.08881 A17 2.09683 -0.00005 0.00005 -0.00011 -0.00006 2.09677 A18 2.09765 0.00004 -0.00015 0.00011 -0.00004 2.09761 A19 1.91586 -0.00002 0.00059 -0.00007 0.00057 1.91643 A20 2.02429 -0.00004 -0.00203 -0.00120 -0.00341 2.02088 A21 1.91411 0.00001 0.00073 0.00047 0.00125 1.91536 A22 1.87089 -0.00005 0.00183 0.00081 0.00270 1.87358 A23 1.84979 0.00005 -0.00040 0.00020 -0.00022 1.84957 A24 1.88055 0.00006 -0.00060 -0.00010 -0.00064 1.87991 A25 1.93749 0.00005 -0.00062 -0.00029 -0.00089 1.93660 A26 1.96941 -0.00002 0.00239 0.00123 0.00350 1.97291 A27 1.95914 0.00004 -0.00138 -0.00042 -0.00176 1.95738 A28 1.89936 -0.00006 -0.00031 -0.00044 -0.00072 1.89864 A29 1.90644 -0.00002 0.00038 0.00009 0.00046 1.90691 A30 1.78543 0.00001 -0.00044 -0.00018 -0.00058 1.78485 A31 2.03950 0.00010 0.00019 0.00045 0.00054 2.04004 A32 1.73473 0.00004 -0.00243 -0.00121 -0.00382 1.73091 A33 1.85375 0.00027 0.00005 0.00021 0.00026 1.85401 A34 1.90342 -0.00014 0.00130 0.00059 0.00192 1.90534 D1 0.00159 0.00000 -0.00038 -0.00012 -0.00049 0.00110 D2 3.13622 0.00004 -0.00139 -0.00021 -0.00159 3.13463 D3 -3.13940 0.00002 -0.00087 0.00014 -0.00073 -3.14013 D4 -0.00477 0.00006 -0.00188 0.00005 -0.00183 -0.00660 D5 0.00494 0.00000 0.00077 -0.00005 0.00071 0.00565 D6 -3.13630 -0.00001 0.00148 0.00013 0.00160 -3.13469 D7 -3.13726 -0.00002 0.00126 -0.00031 0.00095 -3.13631 D8 0.00469 -0.00004 0.00197 -0.00013 0.00184 0.00653 D9 -0.01085 0.00003 -0.00127 -0.00006 -0.00133 -0.01218 D10 3.13811 0.00003 -0.00050 0.00045 -0.00005 3.13807 D11 3.13771 -0.00001 -0.00026 0.00003 -0.00023 3.13748 D12 0.00348 -0.00001 0.00051 0.00054 0.00105 0.00454 D13 0.01354 -0.00006 0.00251 0.00040 0.00291 0.01645 D14 3.13595 -0.00003 0.00157 0.00014 0.00171 3.13765 D15 -3.13596 -0.00005 0.00169 -0.00014 0.00154 -3.13442 D16 -0.01355 -0.00002 0.00075 -0.00040 0.00033 -0.01321 D17 1.13086 0.00009 0.01577 0.00964 0.02542 1.15628 D18 -3.02924 -0.00002 0.01720 0.00980 0.02698 -3.00226 D19 -0.89471 0.00003 0.01550 0.00917 0.02464 -0.87007 D20 -2.00297 0.00008 0.01658 0.01018 0.02677 -1.97620 D21 0.12011 -0.00003 0.01801 0.01034 0.02833 0.14844 D22 2.25464 0.00002 0.01631 0.00970 0.02599 2.28063 D23 -0.00723 0.00005 -0.00216 -0.00058 -0.00273 -0.00996 D24 3.13674 -0.00002 -0.00053 -0.00041 -0.00093 3.13581 D25 -3.13074 0.00003 -0.00130 -0.00035 -0.00164 -3.13238 D26 0.01323 -0.00005 0.00033 -0.00018 0.00015 0.01338 D27 -1.69227 0.00002 -0.01619 -0.00822 -0.02440 -1.71667 D28 0.44518 -0.00004 -0.01533 -0.00812 -0.02346 0.42172 D29 2.45163 -0.00001 -0.01524 -0.00782 -0.02308 2.42855 D30 1.43058 0.00005 -0.01710 -0.00846 -0.02555 1.40503 D31 -2.71515 -0.00001 -0.01623 -0.00836 -0.02462 -2.73976 D32 -0.70870 0.00001 -0.01615 -0.00807 -0.02424 -0.73294 D33 -0.00212 -0.00002 0.00050 0.00040 0.00090 -0.00122 D34 3.13912 -0.00001 -0.00021 0.00022 0.00001 3.13912 D35 3.13710 0.00005 -0.00113 0.00023 -0.00090 3.13620 D36 -0.00485 0.00006 -0.00184 0.00005 -0.00179 -0.00664 D37 -0.53078 0.00002 -0.01938 -0.01047 -0.02983 -0.56061 D38 1.44364 -0.00003 -0.01890 -0.01023 -0.02914 1.41451 D39 1.61606 -0.00007 -0.01856 -0.01075 -0.02932 1.58674 D40 -2.69270 -0.00012 -0.01808 -0.01051 -0.02863 -2.72133 D41 -2.68294 0.00000 -0.01843 -0.01017 -0.02857 -2.71152 D42 -0.70852 -0.00006 -0.01795 -0.00993 -0.02788 -0.73640 D43 -1.02237 -0.00004 0.01007 0.00579 0.01589 -1.00647 D44 1.13631 -0.00004 0.01070 0.00594 0.01663 1.15295 D45 -3.13105 -0.00008 0.01079 0.00578 0.01659 -3.11446 D46 1.01186 0.00003 0.00664 0.00324 0.00980 1.02166 D47 -0.92349 -0.00024 0.00723 0.00335 0.01057 -0.91292 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.067433 0.001800 NO RMS Displacement 0.017276 0.001200 NO Predicted change in Energy=-1.766926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.083637 -0.356498 -0.158662 2 6 0 -1.691179 -0.382225 -0.178093 3 6 0 -0.944081 0.809657 -0.077606 4 6 0 -1.624033 2.032991 0.028253 5 6 0 -3.030516 2.049220 0.052455 6 6 0 -3.758520 0.864884 -0.039373 7 1 0 0.870947 0.320903 -1.097741 8 1 0 -3.647271 -1.284894 -0.235770 9 1 0 -1.172620 -1.335416 -0.264466 10 6 0 0.541193 0.684024 -0.102663 11 6 0 -0.920892 3.358435 0.145219 12 1 0 -3.556977 2.999012 0.140116 13 1 0 -4.846247 0.888173 -0.017383 14 1 0 -0.870145 3.689387 1.204999 15 8 0 0.400468 3.339291 -0.394057 16 16 0 1.473100 2.211176 0.255418 17 8 0 1.490170 2.348010 1.715286 18 1 0 -1.412293 4.148353 -0.462225 19 1 0 0.865160 -0.089185 0.628023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392831 0.000000 3 C 2.438071 1.410261 0.000000 4 C 2.806251 2.424945 1.403598 0.000000 5 C 2.415548 2.785479 2.430358 1.406784 0.000000 6 C 1.400526 2.418351 2.815240 2.434149 1.393224 7 H 4.120616 2.811518 2.138664 3.228628 4.419440 8 H 1.088828 2.155094 3.423360 3.895069 3.402907 9 H 2.149758 1.088548 2.165291 3.411103 3.874013 10 C 3.771633 2.475089 1.490789 2.554419 3.826869 11 C 4.309355 3.832807 2.558605 1.504955 2.484585 12 H 3.401877 3.874947 3.415831 2.163788 1.089473 13 H 2.162397 3.405024 3.903420 3.419847 2.156336 14 H 4.809189 4.377792 3.153313 2.167193 2.947152 15 O 5.084610 4.274495 2.882186 2.446093 3.692602 16 S 5.246738 4.114161 2.813880 3.110560 4.511095 17 O 5.634337 4.600005 3.392133 3.555781 4.826063 18 H 4.814481 4.548037 3.393235 2.181778 2.699982 19 H 4.035260 2.696399 2.139902 3.325573 4.481109 6 7 8 9 10 6 C 0.000000 7 H 4.779961 0.000000 8 H 2.161595 4.871947 0.000000 9 H 3.402773 2.759331 2.475333 0.000000 10 C 4.303981 1.109403 4.630074 2.653577 0.000000 11 C 3.782064 3.739284 5.398037 4.718416 3.058041 12 H 2.151124 5.320815 4.301313 4.963477 4.713078 13 H 1.088199 5.845963 2.491477 4.301271 5.391981 14 H 4.227172 4.436294 5.876369 5.243993 3.568482 15 O 4.852388 3.134835 6.147547 4.933992 2.674912 16 S 5.410106 2.401408 6.219482 4.455157 1.824517 17 O 5.729506 3.522176 6.587709 4.957569 2.640899 18 H 4.057678 4.501826 5.879335 5.492565 3.993365 19 H 4.768027 1.773829 4.747409 2.549936 1.112074 11 12 13 14 15 11 C 0.000000 12 H 2.660481 0.000000 13 H 4.640803 2.478440 0.000000 14 H 1.111412 2.971474 5.015018 0.000000 15 O 1.427297 4.007805 5.803265 2.072199 0.000000 16 S 2.656980 5.092706 6.462113 2.928756 1.686713 17 O 3.049473 5.327162 6.729298 2.762385 2.572823 18 H 1.111050 2.506685 4.755912 1.812239 1.986286 19 H 3.912693 5.415746 5.830261 4.197831 3.607635 16 17 18 19 16 S 0.000000 17 O 1.466366 0.000000 18 H 3.548684 4.050565 0.000000 19 H 2.408336 2.740930 4.932763 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 -3.000181 -0.856342 0.079992 2 6 0 -1.751823 -1.447679 -0.098620 3 6 0 -0.580387 -0.663985 -0.147573 4 6 0 -0.688106 0.730370 -0.028167 5 6 0 -1.952403 1.318758 0.157293 6 6 0 -3.102396 0.534174 0.212237 7 1 0 0.736649 -1.851188 -1.343337 8 1 0 -3.895923 -1.474251 0.117166 9 1 0 -1.678567 -2.529544 -0.194219 10 6 0 0.710923 -1.384399 -0.337245 11 6 0 0.499619 1.653954 -0.062696 12 1 0 -2.034029 2.400742 0.255260 13 1 0 -4.075404 0.999021 0.358350 14 1 0 0.813721 1.936254 0.965353 15 8 0 1.620365 1.097222 -0.749103 16 16 0 2.217981 -0.369744 -0.169564 17 8 0 2.473776 -0.250649 1.269399 18 1 0 0.297009 2.575132 -0.649904 19 1 0 0.784252 -2.221948 0.390658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2293312 0.7174348 0.5964338 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 342.3745291212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000401 0.001054 0.000380 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779001673829E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.000031069 0.000067846 -0.000144108 2 6 -0.000263462 0.000149802 0.000343731 3 6 -0.000012660 -0.000065746 -0.000187263 4 6 -0.000323262 0.000605131 0.000267979 5 6 0.000400214 -0.000436944 -0.000519379 6 6 0.000103087 0.000029279 0.000182289 7 1 -0.000135901 0.000329446 0.000054420 8 1 -0.000049956 -0.000000988 0.000101590 9 1 0.000005960 -0.000164442 -0.000119927 10 6 0.000631403 -0.000363190 0.000198320 11 6 -0.000495370 -0.000168635 -0.000271174 12 1 -0.000088846 0.000093623 0.000160169 13 1 -0.000012720 -0.000043148 -0.000091764 14 1 0.000112255 -0.000016407 0.000003757 15 8 0.000675917 -0.000435105 0.000421206 16 16 -0.000651734 -0.000000684 0.000092325 17 8 0.000072946 0.000344610 -0.000397084 18 1 0.000115933 -0.000070327 0.000178906 19 1 -0.000114873 0.000145880 -0.000273994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675917 RMS 0.000276243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718850 RMS 0.000147441 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.03D-06 DEPred=-1.77D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0339D+00 3.5299D-01 Trust test= 1.15D+00 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00420 0.01245 0.01313 0.01559 Eigenvalues --- 0.01713 0.01858 0.02189 0.02686 0.02913 Eigenvalues --- 0.03015 0.04818 0.06215 0.07133 0.07668 Eigenvalues --- 0.08045 0.10068 0.11747 0.12530 0.12597 Eigenvalues --- 0.14198 0.15945 0.16000 0.16043 0.16171 Eigenvalues --- 0.20165 0.21604 0.21969 0.22383 0.23166 Eigenvalues --- 0.24342 0.25567 0.30814 0.33352 0.33683 Eigenvalues --- 0.33761 0.34182 0.36286 0.37156 0.37417 Eigenvalues --- 0.38522 0.39981 0.41520 0.45300 0.46104 Eigenvalues --- 0.47725 0.49447 0.51258 0.55074 0.75252 Eigenvalues --- 1.08213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.34109084D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53756 -0.58493 0.00000 0.00000 0.04738 Iteration 1 RMS(Cart)= 0.02096332 RMS(Int)= 0.00025407 Iteration 2 RMS(Cart)= 0.00030904 RMS(Int)= 0.00006403 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 -0.00011 -0.00008 -0.00015 -0.00021 2.63186 R2 2.64661 -0.00020 0.00014 0.00008 0.00026 2.64687 R3 2.05759 0.00002 -0.00002 0.00001 -0.00001 2.05757 R4 2.66501 0.00016 0.00001 0.00001 0.00001 2.66501 R5 2.05706 0.00016 -0.00010 -0.00003 -0.00013 2.05693 R6 2.65242 0.00020 -0.00025 -0.00016 -0.00046 2.65196 R7 2.81718 0.00025 -0.00010 -0.00008 -0.00021 2.81697 R8 2.65844 -0.00028 0.00026 0.00018 0.00042 2.65886 R9 2.84395 -0.00023 0.00028 0.00026 0.00055 2.84451 R10 2.63281 -0.00011 -0.00008 -0.00016 -0.00023 2.63258 R11 2.05880 0.00014 -0.00011 -0.00004 -0.00015 2.05865 R12 2.05640 0.00001 0.00000 0.00003 0.00002 2.05642 R13 2.09647 -0.00020 0.00001 -0.00022 -0.00022 2.09625 R14 3.44784 -0.00016 -0.00021 0.00042 0.00019 3.44803 R15 2.10152 -0.00031 -0.00002 -0.00040 -0.00042 2.10110 R16 2.10027 0.00000 0.00001 0.00002 0.00003 2.10029 R17 2.69720 0.00017 -0.00034 -0.00027 -0.00059 2.69661 R18 2.09958 -0.00020 0.00029 0.00026 0.00054 2.10012 R19 3.18743 -0.00072 0.00080 0.00062 0.00146 3.18888 R20 2.77103 -0.00036 -0.00008 -0.00031 -0.00039 2.77064 A1 2.09329 -0.00004 0.00000 -0.00004 -0.00004 2.09326 A2 2.09529 0.00007 0.00002 0.00012 0.00014 2.09543 A3 2.09460 -0.00003 -0.00002 -0.00008 -0.00010 2.09450 A4 2.10949 0.00005 -0.00008 -0.00004 -0.00017 2.10932 A5 2.08694 -0.00010 0.00019 0.00015 0.00036 2.08730 A6 2.08673 0.00006 -0.00012 -0.00011 -0.00020 2.08653 A7 2.07756 -0.00008 0.00015 0.00016 0.00035 2.07791 A8 2.04359 0.00013 0.00023 0.00038 0.00079 2.04438 A9 2.16200 -0.00004 -0.00038 -0.00055 -0.00115 2.16085 A10 2.08942 -0.00013 -0.00004 -0.00017 -0.00018 2.08924 A11 2.14973 -0.00008 0.00113 0.00157 0.00252 2.15225 A12 2.04387 0.00021 -0.00110 -0.00141 -0.00235 2.04151 A13 2.10770 0.00018 -0.00009 0.00003 -0.00010 2.10760 A14 2.08813 -0.00006 -0.00002 -0.00006 -0.00006 2.08807 A15 2.08735 -0.00012 0.00011 0.00003 0.00016 2.08750 A16 2.08881 0.00003 0.00005 0.00005 0.00010 2.08891 A17 2.09677 -0.00007 -0.00004 -0.00011 -0.00015 2.09661 A18 2.09761 0.00004 -0.00001 0.00006 0.00005 2.09766 A19 1.91643 -0.00002 0.00027 0.00035 0.00069 1.91713 A20 2.02088 -0.00005 -0.00169 -0.00274 -0.00471 2.01617 A21 1.91536 0.00000 0.00062 0.00121 0.00191 1.91727 A22 1.87358 -0.00010 0.00131 0.00125 0.00263 1.87622 A23 1.84957 0.00007 -0.00009 0.00029 0.00017 1.84973 A24 1.87991 0.00012 -0.00030 -0.00012 -0.00032 1.87959 A25 1.93660 0.00007 -0.00044 -0.00062 -0.00104 1.93556 A26 1.97291 -0.00002 0.00171 0.00253 0.00408 1.97699 A27 1.95738 0.00005 -0.00085 -0.00098 -0.00178 1.95560 A28 1.89864 -0.00009 -0.00036 -0.00085 -0.00118 1.89746 A29 1.90691 -0.00003 0.00022 0.00033 0.00054 1.90745 A30 1.78485 0.00001 -0.00028 -0.00042 -0.00063 1.78422 A31 2.04004 0.00016 0.00028 0.00062 0.00076 2.04080 A32 1.73091 0.00006 -0.00189 -0.00284 -0.00498 1.72594 A33 1.85401 0.00049 0.00014 0.00093 0.00107 1.85509 A34 1.90534 -0.00022 0.00095 0.00096 0.00196 1.90731 D1 0.00110 0.00000 -0.00023 -0.00022 -0.00046 0.00064 D2 3.13463 0.00006 -0.00075 -0.00040 -0.00114 3.13348 D3 -3.14013 0.00002 -0.00032 0.00010 -0.00023 -3.14035 D4 -0.00660 0.00009 -0.00083 -0.00008 -0.00091 -0.00751 D5 0.00565 0.00000 0.00032 0.00014 0.00046 0.00611 D6 -3.13469 -0.00003 0.00074 0.00037 0.00111 -3.13358 D7 -3.13631 -0.00002 0.00041 -0.00018 0.00022 -3.13608 D8 0.00653 -0.00005 0.00083 0.00005 0.00088 0.00741 D9 -0.01218 0.00005 -0.00062 -0.00033 -0.00094 -0.01312 D10 3.13807 0.00004 0.00001 0.00039 0.00042 3.13848 D11 3.13748 -0.00001 -0.00011 -0.00015 -0.00026 3.13722 D12 0.00454 -0.00003 0.00052 0.00057 0.00110 0.00563 D13 0.01645 -0.00009 0.00137 0.00096 0.00232 0.01877 D14 3.13765 -0.00004 0.00080 0.00062 0.00140 3.13905 D15 -3.13442 -0.00008 0.00070 0.00019 0.00088 -3.13354 D16 -0.01321 -0.00003 0.00013 -0.00015 -0.00004 -0.01326 D17 1.15628 0.00014 0.01256 0.02001 0.03259 1.18888 D18 -3.00226 -0.00004 0.01329 0.01997 0.03322 -2.96904 D19 -0.87007 0.00007 0.01216 0.01877 0.03089 -0.83919 D20 -1.97620 0.00013 0.01322 0.02077 0.03401 -1.94219 D21 0.14844 -0.00006 0.01395 0.02072 0.03464 0.18308 D22 2.28063 0.00005 0.01282 0.01952 0.03230 2.31293 D23 -0.00996 0.00009 -0.00130 -0.00106 -0.00235 -0.01231 D24 3.13581 -0.00003 -0.00047 -0.00085 -0.00132 3.13449 D25 -3.13238 0.00004 -0.00079 -0.00077 -0.00154 -3.13393 D26 0.01338 -0.00007 0.00005 -0.00057 -0.00051 0.01288 D27 -1.71667 0.00004 -0.01197 -0.01724 -0.02918 -1.74585 D28 0.42172 -0.00005 -0.01153 -0.01698 -0.02854 0.39318 D29 2.42855 -0.00002 -0.01133 -0.01651 -0.02787 2.40068 D30 1.40503 0.00008 -0.01252 -0.01755 -0.03006 1.37498 D31 -2.73976 0.00000 -0.01208 -0.01730 -0.02941 -2.76918 D32 -0.73294 0.00003 -0.01188 -0.01683 -0.02874 -0.76168 D33 -0.00122 -0.00004 0.00045 0.00050 0.00095 -0.00027 D34 3.13912 -0.00002 0.00003 0.00027 0.00029 3.13941 D35 3.13620 0.00007 -0.00039 0.00030 -0.00008 3.13611 D36 -0.00664 0.00010 -0.00081 0.00006 -0.00074 -0.00738 D37 -0.56061 0.00004 -0.01466 -0.02152 -0.03614 -0.59675 D38 1.41451 -0.00003 -0.01431 -0.02130 -0.03561 1.37890 D39 1.58674 -0.00010 -0.01444 -0.02197 -0.03642 1.55031 D40 -2.72133 -0.00017 -0.01409 -0.02175 -0.03589 -2.75722 D41 -2.71152 -0.00001 -0.01405 -0.02109 -0.03511 -2.74662 D42 -0.73640 -0.00008 -0.01370 -0.02087 -0.03458 -0.77098 D43 -1.00647 -0.00008 0.00783 0.01163 0.01951 -0.98696 D44 1.15295 -0.00007 0.00818 0.01196 0.02013 1.17308 D45 -3.11446 -0.00014 0.00816 0.01179 0.01997 -3.09448 D46 1.02166 0.00006 0.00479 0.00684 0.01152 1.03318 D47 -0.91292 -0.00044 0.00516 0.00675 0.01190 -0.90102 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.082573 0.001800 NO RMS Displacement 0.020973 0.001200 NO Predicted change in Energy=-2.462497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.081134 -0.356341 -0.149083 2 6 0 -1.688915 -0.382407 -0.175817 3 6 0 -0.941253 0.809671 -0.082032 4 6 0 -1.620050 2.033402 0.023430 5 6 0 -3.026568 2.049891 0.056739 6 6 0 -3.755141 0.865554 -0.028490 7 1 0 0.871525 0.352520 -1.121317 8 1 0 -3.645484 -1.284690 -0.221259 9 1 0 -1.170687 -1.335713 -0.262061 10 6 0 0.543846 0.685134 -0.115078 11 6 0 -0.919011 3.361011 0.131918 12 1 0 -3.552238 2.999943 0.145329 13 1 0 -4.842722 0.888907 0.000234 14 1 0 -0.890182 3.709096 1.187036 15 8 0 0.413016 3.338690 -0.379448 16 16 0 1.469270 2.204920 0.288754 17 8 0 1.446474 2.324260 1.749869 18 1 0 -1.400150 4.139578 -0.498487 19 1 0 0.872032 -0.108129 0.591492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392720 0.000000 3 C 2.437862 1.410264 0.000000 4 C 2.806314 2.424990 1.403355 0.000000 5 C 2.415635 2.785583 2.430215 1.407009 0.000000 6 C 1.400663 2.418347 2.814953 2.434170 1.393104 7 H 4.131735 2.826648 2.138987 3.216171 4.411804 8 H 1.088822 2.155073 3.423244 3.895124 3.402907 9 H 2.149824 1.088481 2.165115 3.410919 3.874047 10 C 3.771778 2.475592 1.490678 2.553322 3.826217 11 C 4.309576 3.834140 2.560392 1.505248 2.483241 12 H 3.401949 3.874970 3.415585 2.163888 1.089392 13 H 2.162436 3.404957 3.903141 3.419945 2.156269 14 H 4.807625 4.385857 3.165408 2.166711 2.931668 15 O 5.090718 4.278568 2.884170 2.449376 3.698919 16 S 5.240032 4.109042 2.809773 3.105433 4.504489 17 O 5.593825 4.567820 3.369137 3.531114 4.790624 18 H 4.812596 4.542670 3.387078 2.180993 2.705606 19 H 4.029588 2.687460 2.141026 3.334565 4.487994 6 7 8 9 10 6 C 0.000000 7 H 4.781581 0.000000 8 H 2.161651 4.888142 0.000000 9 H 3.402872 2.785512 2.475659 0.000000 10 C 4.303643 1.109289 4.630547 2.654251 0.000000 11 C 3.781094 3.718553 5.398234 4.719934 3.059620 12 H 2.151046 5.308758 4.301298 4.963432 4.712117 13 H 1.088211 5.847923 2.491378 4.301346 5.391654 14 H 4.215593 4.438323 5.874767 5.256297 3.591139 15 O 4.859332 3.110918 6.154030 4.936794 2.669900 16 S 5.402686 2.403537 6.212745 4.450713 1.824621 17 O 5.687459 3.530161 6.545067 4.928772 2.641875 18 H 4.060310 4.459846 5.877165 5.485194 3.982374 19 H 4.768980 1.773672 4.738439 2.531445 1.111852 11 12 13 14 15 11 C 0.000000 12 H 2.657900 0.000000 13 H 4.639413 2.478483 0.000000 14 H 1.111426 2.945266 4.998454 0.000000 15 O 1.426986 4.014147 5.811057 2.071086 0.000000 16 S 2.658012 5.086076 6.454176 2.938787 1.687484 17 O 3.047645 5.293224 6.683970 2.773899 2.575092 18 H 1.111338 2.518879 4.760976 1.812835 1.985739 19 H 3.931155 5.425250 5.831130 4.246326 3.610261 16 17 18 19 16 S 0.000000 17 O 1.466158 0.000000 18 H 3.549115 4.056323 0.000000 19 H 2.408016 2.754695 4.939016 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 -2.994911 -0.855451 0.086143 2 6 0 -1.748414 -1.446645 -0.104653 3 6 0 -0.577332 -0.662963 -0.161711 4 6 0 -0.683439 0.730994 -0.039117 5 6 0 -1.945904 1.319259 0.160390 6 6 0 -3.095465 0.534852 0.223265 7 1 0 0.744475 -1.817510 -1.384459 8 1 0 -3.890588 -1.473054 0.129302 9 1 0 -1.675849 -2.528246 -0.202951 10 6 0 0.712624 -1.381922 -0.364767 11 6 0 0.502136 1.657416 -0.082998 12 1 0 -2.026217 2.400918 0.262067 13 1 0 -4.066985 0.999400 0.379932 14 1 0 0.805649 1.961743 0.941957 15 8 0 1.632877 1.094994 -0.747373 16 16 0 2.217316 -0.371963 -0.152336 17 8 0 2.434185 -0.256163 1.293062 18 1 0 0.299672 2.565545 -0.690765 19 1 0 0.780529 -2.241261 0.337472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2163445 0.7203241 0.5993050 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 342.4892498363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000500 0.001305 0.000495 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779050262345E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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 -0.000034830 0.000091124 -0.000146169 2 6 -0.000266285 0.000168376 0.000439636 3 6 0.000031198 -0.000152400 -0.000256569 4 6 -0.000410859 0.000829468 0.000314757 5 6 0.000457489 -0.000487683 -0.000653654 6 6 0.000094915 -0.000032219 0.000222945 7 1 -0.000151152 0.000417241 0.000048125 8 1 -0.000046767 0.000001434 0.000103999 9 1 0.000001576 -0.000199824 -0.000146645 10 6 0.000825743 -0.000308102 0.000289017 11 6 -0.000619235 -0.000214680 -0.000351936 12 1 -0.000111886 0.000114505 0.000187838 13 1 -0.000008465 -0.000041450 -0.000107773 14 1 0.000148582 -0.000028705 0.000002256 15 8 0.000839831 -0.000502988 0.000543309 16 16 -0.000905412 -0.000148327 -0.000043456 17 8 0.000151387 0.000472224 -0.000369350 18 1 0.000138026 -0.000095368 0.000240016 19 1 -0.000133855 0.000117373 -0.000316345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905412 RMS 0.000345018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868128 RMS 0.000184969 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.86D-06 DEPred=-2.46D-06 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.0339D+00 4.3231D-01 Trust test= 1.97D+00 RLast= 1.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00004 0.00399 0.01260 0.01319 0.01539 Eigenvalues --- 0.01714 0.01862 0.02217 0.02680 0.02939 Eigenvalues --- 0.02992 0.04910 0.06290 0.07248 0.07765 Eigenvalues --- 0.08097 0.10209 0.11751 0.12551 0.12673 Eigenvalues --- 0.14413 0.15945 0.16000 0.16036 0.16147 Eigenvalues --- 0.20547 0.21653 0.21950 0.22239 0.22907 Eigenvalues --- 0.24330 0.25315 0.30815 0.33353 0.33683 Eigenvalues --- 0.33762 0.34115 0.36185 0.37148 0.37451 Eigenvalues --- 0.38405 0.39353 0.41712 0.45275 0.46076 Eigenvalues --- 0.47710 0.49616 0.51927 0.53979 0.73457 Eigenvalues --- 1.19693 Eigenvalue 1 is 3.90D-05 Eigenvector: D39 D40 D37 D38 D41 1 -0.25131 -0.24839 -0.24795 -0.24503 -0.24217 D21 D42 D20 D18 D17 1 0.24015 -0.23926 0.23736 0.23063 0.22784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.71880676D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.29914 -8.29066 5.40442 0.00000 -1.41290 Iteration 1 RMS(Cart)= 0.07568106 RMS(Int)= 0.00330082 Iteration 2 RMS(Cart)= 0.00406576 RMS(Int)= 0.00062439 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00062437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63186 -0.00008 -0.00043 -0.00029 -0.00058 2.63128 R2 2.64687 -0.00025 0.00034 0.00035 0.00100 2.64787 R3 2.05757 0.00002 0.00005 -0.00005 0.00000 2.05757 R4 2.66501 0.00020 -0.00005 -0.00011 -0.00032 2.66469 R5 2.05693 0.00019 -0.00007 -0.00013 -0.00020 2.05673 R6 2.65196 0.00033 -0.00060 -0.00054 -0.00165 2.65031 R7 2.81697 0.00033 -0.00039 0.00001 -0.00070 2.81627 R8 2.65886 -0.00029 0.00045 0.00061 0.00092 2.65978 R9 2.84451 -0.00028 0.00085 0.00069 0.00165 2.84616 R10 2.63258 -0.00008 -0.00047 -0.00035 -0.00064 2.63194 R11 2.05865 0.00017 -0.00010 -0.00014 -0.00024 2.05842 R12 2.05642 0.00000 0.00010 0.00002 0.00012 2.05654 R13 2.09625 -0.00021 -0.00082 -0.00006 -0.00088 2.09538 R14 3.44803 -0.00029 0.00199 -0.00180 0.00001 3.44804 R15 2.10110 -0.00032 -0.00144 -0.00102 -0.00246 2.09864 R16 2.10029 0.00000 0.00008 0.00022 0.00030 2.10059 R17 2.69661 0.00023 -0.00069 -0.00096 -0.00141 2.69520 R18 2.10012 -0.00026 0.00078 0.00068 0.00145 2.10157 R19 3.18888 -0.00087 0.00201 0.00328 0.00565 3.19453 R20 2.77064 -0.00033 -0.00099 -0.00082 -0.00181 2.76883 A1 2.09326 -0.00004 -0.00012 -0.00011 -0.00017 2.09309 A2 2.09543 0.00007 0.00036 0.00032 0.00066 2.09609 A3 2.09450 -0.00003 -0.00025 -0.00021 -0.00049 2.09401 A4 2.10932 0.00006 -0.00029 -0.00021 -0.00093 2.10839 A5 2.08730 -0.00013 0.00053 0.00045 0.00119 2.08849 A6 2.08653 0.00007 -0.00024 -0.00025 -0.00027 2.08626 A7 2.07791 -0.00011 0.00068 0.00064 0.00173 2.07964 A8 2.04438 0.00017 0.00194 0.00162 0.00531 2.04969 A9 2.16085 -0.00005 -0.00264 -0.00228 -0.00710 2.15375 A10 2.08924 -0.00016 -0.00050 -0.00049 -0.00077 2.08847 A11 2.15225 -0.00013 0.00454 0.00389 0.00669 2.15894 A12 2.04151 0.00029 -0.00405 -0.00342 -0.00597 2.03554 A13 2.10760 0.00021 -0.00001 0.00001 -0.00037 2.10723 A14 2.08807 -0.00006 -0.00011 -0.00013 -0.00006 2.08801 A15 2.08750 -0.00014 0.00012 0.00012 0.00043 2.08793 A16 2.08891 0.00003 0.00020 0.00014 0.00043 2.08934 A17 2.09661 -0.00007 -0.00037 -0.00032 -0.00073 2.09588 A18 2.09766 0.00004 0.00017 0.00017 0.00030 2.09796 A19 1.91713 -0.00003 0.00145 0.00002 0.00214 1.91927 A20 2.01617 -0.00004 -0.01024 -0.00767 -0.02054 1.99563 A21 1.91727 -0.00001 0.00450 0.00328 0.00856 1.92583 A22 1.87622 -0.00015 0.00398 0.00404 0.00855 1.88477 A23 1.84973 0.00009 0.00106 0.00045 0.00122 1.85095 A24 1.87959 0.00016 0.00009 0.00051 0.00165 1.88124 A25 1.93556 0.00010 -0.00200 -0.00175 -0.00352 1.93204 A26 1.97699 -0.00003 0.00788 0.00678 0.01307 1.99006 A27 1.95560 0.00006 -0.00297 -0.00254 -0.00502 1.95058 A28 1.89746 -0.00012 -0.00285 -0.00237 -0.00479 1.89267 A29 1.90745 -0.00003 0.00108 0.00061 0.00157 1.90902 A30 1.78422 0.00001 -0.00116 -0.00073 -0.00129 1.78293 A31 2.04080 0.00021 0.00144 0.00152 0.00162 2.04242 A32 1.72594 0.00007 -0.01033 -0.00779 -0.02061 1.70532 A33 1.85509 0.00068 0.00357 0.00240 0.00596 1.86105 A34 1.90731 -0.00028 0.00282 0.00259 0.00595 1.91325 D1 0.00064 0.00000 -0.00072 -0.00072 -0.00145 -0.00081 D2 3.13348 0.00008 -0.00110 -0.00150 -0.00254 3.13095 D3 -3.14035 0.00002 0.00033 -0.00039 -0.00010 -3.14045 D4 -0.00751 0.00010 -0.00004 -0.00118 -0.00118 -0.00869 D5 0.00611 0.00000 0.00045 0.00015 0.00055 0.00666 D6 -3.13358 -0.00003 0.00110 0.00133 0.00242 -3.13116 D7 -3.13608 -0.00002 -0.00061 -0.00017 -0.00080 -3.13689 D8 0.00741 -0.00005 0.00004 0.00100 0.00107 0.00848 D9 -0.01312 0.00006 -0.00092 -0.00043 -0.00125 -0.01436 D10 3.13848 0.00004 0.00140 0.00226 0.00380 -3.14091 D11 3.13722 -0.00002 -0.00055 0.00035 -0.00017 3.13705 D12 0.00563 -0.00004 0.00176 0.00304 0.00487 0.01050 D13 0.01877 -0.00012 0.00280 0.00210 0.00478 0.02355 D14 3.13905 -0.00006 0.00186 0.00043 0.00204 3.14110 D15 -3.13354 -0.00010 0.00035 -0.00074 -0.00050 -3.13404 D16 -0.01326 -0.00003 -0.00059 -0.00241 -0.00324 -0.01649 D17 1.18888 0.00019 0.06707 0.05549 0.12270 1.31158 D18 -2.96904 -0.00006 0.06608 0.05532 0.12093 -2.84810 D19 -0.83919 0.00011 0.06234 0.05303 0.11495 -0.72424 D20 -1.94219 0.00017 0.06948 0.05829 0.12792 -1.81427 D21 0.18308 -0.00008 0.06849 0.05812 0.12615 0.30923 D22 2.31293 0.00009 0.06475 0.05583 0.12016 2.43310 D23 -0.01231 0.00011 -0.00311 -0.00269 -0.00573 -0.01804 D24 3.13449 -0.00003 -0.00281 -0.00141 -0.00422 3.13027 D25 -3.13393 0.00006 -0.00233 -0.00122 -0.00333 -3.13726 D26 0.01288 -0.00008 -0.00203 0.00007 -0.00182 0.01105 D27 -1.74585 0.00006 -0.05681 -0.04628 -0.10283 -1.84869 D28 0.39318 -0.00005 -0.05631 -0.04576 -0.10227 0.29091 D29 2.40068 -0.00001 -0.05466 -0.04399 -0.09879 2.30188 D30 1.37498 0.00011 -0.05769 -0.04787 -0.10544 1.26954 D31 -2.76918 0.00001 -0.05719 -0.04736 -0.10488 -2.87405 D32 -0.76168 0.00004 -0.05554 -0.04558 -0.10140 -0.86308 D33 -0.00027 -0.00006 0.00147 0.00156 0.00305 0.00278 D34 3.13941 -0.00002 0.00082 0.00038 0.00117 3.14059 D35 3.13611 0.00009 0.00117 0.00028 0.00154 3.13766 D36 -0.00738 0.00012 0.00052 -0.00090 -0.00033 -0.00772 D37 -0.59675 0.00006 -0.07116 -0.05862 -0.12932 -0.72607 D38 1.37890 -0.00001 -0.07102 -0.05810 -0.12911 1.24979 D39 1.55031 -0.00012 -0.07323 -0.06073 -0.13404 1.41627 D40 -2.75722 -0.00020 -0.07310 -0.06021 -0.13383 -2.89105 D41 -2.74662 -0.00002 -0.07002 -0.05799 -0.12761 -2.87423 D42 -0.77098 -0.00009 -0.06988 -0.05747 -0.12739 -0.89837 D43 -0.98696 -0.00010 0.03866 0.03352 0.07265 -0.91431 D44 1.17308 -0.00009 0.03944 0.03421 0.07359 1.24667 D45 -3.09448 -0.00017 0.03896 0.03359 0.07283 -3.02165 D46 1.03318 0.00007 0.02222 0.01683 0.03793 1.07112 D47 -0.90102 -0.00062 0.02194 0.01679 0.03858 -0.86244 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.308715 0.001800 NO RMS Displacement 0.075847 0.001200 NO Predicted change in Energy=-2.084837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071801 -0.356046 -0.112624 2 6 0 -1.680623 -0.383659 -0.164386 3 6 0 -0.931720 0.809209 -0.096774 4 6 0 -1.606233 2.034496 0.006471 5 6 0 -3.012202 2.052442 0.069541 6 6 0 -3.742605 0.868111 0.009048 7 1 0 0.871747 0.477245 -1.199655 8 1 0 -3.638652 -1.284215 -0.164717 9 1 0 -1.163609 -1.337660 -0.248895 10 6 0 0.552682 0.692635 -0.159800 11 6 0 -0.909878 3.367604 0.085945 12 1 0 -3.535166 3.003627 0.160412 13 1 0 -4.829446 0.891967 0.059532 14 1 0 -0.958177 3.775108 1.119010 15 8 0 0.456211 3.334327 -0.322528 16 16 0 1.448436 2.177223 0.408425 17 8 0 1.283109 2.235572 1.863099 18 1 0 -1.348158 4.104548 -0.622295 19 1 0 0.898709 -0.167239 0.451921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392415 0.000000 3 C 2.436805 1.410093 0.000000 4 C 2.806557 2.425325 1.402482 0.000000 5 C 2.416102 2.786110 2.429340 1.407497 0.000000 6 C 1.401192 2.418424 2.813493 2.434039 1.392763 7 H 4.174635 2.885746 2.139869 3.165462 4.379173 8 H 1.088821 2.155198 3.422648 3.895366 3.403027 9 H 2.150194 1.088376 2.164708 3.410654 3.874466 10 C 3.773438 2.479129 1.490306 2.547381 3.822312 11 C 4.310326 3.837798 2.565005 1.506122 2.479856 12 H 3.402448 3.875375 3.414607 2.164185 1.089267 13 H 2.162518 3.404768 3.901736 3.420130 2.156195 14 H 4.801121 4.411845 3.205524 2.165052 2.878885 15 O 5.109773 4.291211 2.890249 2.459975 3.718445 16 S 5.207830 4.083778 2.791385 3.084306 4.475232 17 O 5.439229 4.444634 3.283456 3.440319 4.658335 18 H 4.809117 4.523739 3.362863 2.178776 2.731084 19 H 4.014886 2.660757 2.145924 3.364639 4.513139 6 7 8 9 10 6 C 0.000000 7 H 4.786019 0.000000 8 H 2.161829 4.951518 0.000000 9 H 3.403406 2.887992 2.477050 0.000000 10 C 4.302184 1.108825 4.634139 2.660017 0.000000 11 C 3.778587 3.630583 5.398931 4.723982 3.058583 12 H 2.150900 5.258637 4.301396 4.963727 4.706774 13 H 1.088274 5.853302 2.490792 4.301711 5.390282 14 H 4.175606 4.427271 5.867678 5.296580 3.663290 15 O 4.880801 3.017439 6.174442 4.945371 2.648457 16 S 5.368443 2.410065 6.179685 4.428233 1.824625 17 O 5.528586 3.555474 6.381588 4.818188 2.646941 18 H 4.075107 4.291695 5.873202 5.458123 3.932969 19 H 4.775969 1.773074 4.713334 2.472688 1.110550 11 12 13 14 15 11 C 0.000000 12 H 2.651445 0.000000 13 H 4.635999 2.478799 0.000000 14 H 1.111583 2.855690 4.941833 0.000000 15 O 1.426238 4.034065 5.835174 2.067078 0.000000 16 S 2.661325 5.057741 6.417586 2.974888 1.690471 17 O 3.041212 5.167671 6.513176 2.819079 2.582245 18 H 1.112106 2.570537 4.785909 1.814596 1.984653 19 H 3.987486 5.458811 5.838462 4.408530 3.613384 16 17 18 19 16 S 0.000000 17 O 1.465201 0.000000 18 H 3.549353 4.073552 0.000000 19 H 2.408442 2.812950 4.944747 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 -2.973187 -0.852599 0.106649 2 6 0 -1.733728 -1.442747 -0.126345 3 6 0 -0.565221 -0.658202 -0.212615 4 6 0 -0.665617 0.734174 -0.077840 5 6 0 -1.920785 1.321370 0.168743 6 6 0 -3.068128 0.537020 0.259236 7 1 0 0.778099 -1.681705 -1.526757 8 1 0 -3.867980 -1.469510 0.172198 9 1 0 -1.663508 -2.523478 -0.234291 10 6 0 0.721013 -1.367386 -0.464948 11 6 0 0.513694 1.668062 -0.151882 12 1 0 -1.996640 2.401873 0.283899 13 1 0 -4.034122 1.000035 0.451104 14 1 0 0.778101 2.047902 0.858775 15 8 0 1.678662 1.087109 -0.734549 16 16 0 2.209665 -0.381883 -0.088182 17 8 0 2.285705 -0.278377 1.371379 18 1 0 0.316901 2.527758 -0.829358 19 1 0 0.771324 -2.300758 0.134724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1712752 0.7319618 0.6109427 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 342.9894102987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002408 0.005103 0.001932 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779200312526E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000302269 0.000249841 -0.000075171 2 6 -0.000197944 0.000176756 0.000648694 3 6 0.000294818 -0.000707315 -0.000616244 4 6 -0.000773896 0.001684742 0.000462214 5 6 0.000465536 -0.000526835 -0.000917363 6 6 0.000096223 -0.000329129 0.000279992 7 1 -0.000117791 0.000628565 0.000035225 8 1 -0.000011398 0.000020133 0.000080419 9 1 -0.000026598 -0.000243478 -0.000185775 10 6 0.001220408 -0.000355461 0.000729503 11 6 -0.001000649 -0.000277716 -0.000637532 12 1 -0.000149088 0.000137563 0.000217858 13 1 0.000023280 -0.000019721 -0.000137103 14 1 0.000264883 -0.000050407 -0.000049907 15 8 0.001284163 -0.000589685 0.001105797 16 16 -0.001469249 -0.000311211 -0.000840301 17 8 0.000424933 0.000753665 -0.000092513 18 1 0.000152293 -0.000181106 0.000407434 19 1 -0.000177654 -0.000059203 -0.000415228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684742 RMS 0.000569645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209606 RMS 0.000298204 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -1.50D-05 DEPred=-2.08D-06 R= 7.20D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 4.0339D+00 1.5738D+00 Trust test= 7.20D+00 RLast= 5.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00401 0.01277 0.01327 0.01524 Eigenvalues --- 0.01711 0.01853 0.02207 0.02670 0.02879 Eigenvalues --- 0.02972 0.04925 0.06087 0.07239 0.07591 Eigenvalues --- 0.08110 0.10132 0.11737 0.12515 0.12623 Eigenvalues --- 0.14396 0.15953 0.16000 0.16031 0.16115 Eigenvalues --- 0.20379 0.21406 0.21637 0.22001 0.22613 Eigenvalues --- 0.24255 0.24828 0.30907 0.33353 0.33682 Eigenvalues --- 0.33744 0.34009 0.35591 0.37131 0.37472 Eigenvalues --- 0.37725 0.38906 0.41518 0.45008 0.46115 Eigenvalues --- 0.47697 0.49703 0.51945 0.53453 0.70478 Eigenvalues --- 0.83909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.26303539D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63576 -2.65030 1.63948 0.00000 1.37506 Iteration 1 RMS(Cart)= 0.11715190 RMS(Int)= 0.00794354 Iteration 2 RMS(Cart)= 0.00973505 RMS(Int)= 0.00079496 Iteration 3 RMS(Cart)= 0.00004385 RMS(Int)= 0.00079415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00007 0.00113 -0.00032 0.00062 2.63190 R2 2.64787 -0.00043 -0.00178 0.00015 -0.00204 2.64583 R3 2.05757 -0.00002 0.00015 -0.00001 0.00014 2.05772 R4 2.66469 0.00027 0.00005 -0.00011 0.00015 2.66484 R5 2.05673 0.00022 0.00094 0.00001 0.00095 2.05768 R6 2.65031 0.00105 0.00306 0.00002 0.00377 2.65407 R7 2.81627 0.00056 0.00136 -0.00007 0.00162 2.81789 R8 2.65978 -0.00022 -0.00286 0.00008 -0.00259 2.65719 R9 2.84616 -0.00036 -0.00351 -0.00007 -0.00361 2.84254 R10 2.63194 0.00004 0.00123 -0.00035 0.00067 2.63261 R11 2.05842 0.00021 0.00109 0.00002 0.00111 2.05952 R12 2.05654 -0.00003 -0.00008 0.00001 -0.00007 2.05647 R13 2.09538 -0.00019 0.00083 -0.00021 0.00062 2.09600 R14 3.44804 -0.00042 0.00038 0.00085 0.00131 3.44935 R15 2.09864 -0.00024 0.00206 -0.00068 0.00138 2.10002 R16 2.10059 -0.00008 -0.00024 0.00006 -0.00019 2.10040 R17 2.69520 0.00047 0.00380 -0.00006 0.00358 2.69878 R18 2.10157 -0.00044 -0.00345 0.00022 -0.00323 2.09834 R19 3.19453 -0.00121 -0.01009 -0.00138 -0.01193 3.18260 R20 2.76883 -0.00011 0.00202 -0.00067 0.00135 2.77018 A1 2.09309 0.00004 0.00016 -0.00005 0.00002 2.09311 A2 2.09609 0.00001 -0.00068 0.00029 -0.00034 2.09574 A3 2.09401 -0.00005 0.00052 -0.00024 0.00032 2.09433 A4 2.10839 0.00010 0.00120 0.00000 0.00174 2.11013 A5 2.08849 -0.00019 -0.00240 0.00015 -0.00252 2.08598 A6 2.08626 0.00010 0.00123 -0.00015 0.00081 2.08707 A7 2.07964 -0.00023 -0.00234 0.00015 -0.00268 2.07696 A8 2.04969 0.00030 -0.00513 0.00060 -0.00677 2.04292 A9 2.15375 -0.00007 0.00755 -0.00075 0.00954 2.16328 A10 2.08847 -0.00026 0.00095 -0.00026 0.00035 2.08882 A11 2.15894 -0.00027 -0.01497 0.00135 -0.01126 2.14768 A12 2.03554 0.00052 0.01413 -0.00107 0.01102 2.04657 A13 2.10723 0.00025 0.00090 0.00011 0.00151 2.10873 A14 2.08801 -0.00006 0.00027 -0.00010 -0.00008 2.08792 A15 2.08793 -0.00019 -0.00115 -0.00001 -0.00141 2.08653 A16 2.08934 0.00010 -0.00068 0.00003 -0.00076 2.08858 A17 2.09588 -0.00008 0.00083 -0.00028 0.00060 2.09649 A18 2.09796 -0.00002 -0.00015 0.00025 0.00016 2.09812 A19 1.91927 -0.00008 -0.00402 0.00013 -0.00482 1.91445 A20 1.99563 -0.00002 0.02863 -0.00230 0.02959 2.02522 A21 1.92583 0.00000 -0.01140 0.00110 -0.01118 1.91464 A22 1.88477 -0.00033 -0.01678 0.00076 -0.01676 1.86801 A23 1.85095 0.00010 -0.00043 0.00043 0.00036 1.85131 A24 1.88124 0.00034 0.00185 0.00007 0.00069 1.88194 A25 1.93204 0.00017 0.00630 -0.00003 0.00598 1.93802 A26 1.99006 -0.00007 -0.02448 0.00254 -0.01975 1.97031 A27 1.95058 0.00007 0.01097 -0.00088 0.00939 1.95997 A28 1.89267 -0.00019 0.00675 -0.00153 0.00472 1.89739 A29 1.90902 -0.00004 -0.00319 -0.00001 -0.00304 1.90598 A30 1.78293 0.00006 0.00360 -0.00018 0.00251 1.78544 A31 2.04242 0.00044 -0.00397 0.00385 0.00179 2.04421 A32 1.70532 0.00017 0.03032 -0.00032 0.03293 1.73825 A33 1.86105 0.00112 -0.00581 -0.00027 -0.00606 1.85499 A34 1.91325 -0.00040 -0.01206 0.00160 -0.01118 1.90207 D1 -0.00081 0.00001 0.00298 -0.00029 0.00269 0.00188 D2 3.13095 0.00012 0.00793 -0.00047 0.00737 3.13831 D3 -3.14045 -0.00001 0.00249 0.00031 0.00284 -3.13761 D4 -0.00869 0.00011 0.00743 0.00013 0.00751 -0.00117 D5 0.00666 -0.00001 -0.00321 -0.00037 -0.00352 0.00314 D6 -3.13116 -0.00006 -0.00786 0.00016 -0.00769 -3.13884 D7 -3.13689 0.00000 -0.00272 -0.00097 -0.00367 -3.14056 D8 0.00848 -0.00005 -0.00737 -0.00043 -0.00783 0.00065 D9 -0.01436 0.00009 0.00627 0.00036 0.00651 -0.00786 D10 -3.14091 0.00006 -0.00243 0.00013 -0.00252 3.13976 D11 3.13705 -0.00002 0.00134 0.00053 0.00185 3.13890 D12 0.01050 -0.00006 -0.00736 0.00031 -0.00717 0.00333 D13 0.02355 -0.00019 -0.01514 0.00023 -0.01474 0.00880 D14 3.14110 -0.00009 -0.00868 0.00097 -0.00745 3.13364 D15 -3.13404 -0.00014 -0.00591 0.00048 -0.00522 -3.13926 D16 -0.01649 -0.00005 0.00055 0.00122 0.00208 -0.01442 D17 1.31158 0.00035 -0.19566 0.01311 -0.18271 1.12887 D18 -2.84810 -0.00016 -0.20042 0.01258 -0.18741 -3.03551 D19 -0.72424 0.00027 -0.18619 0.01186 -0.17380 -0.89804 D20 -1.81427 0.00031 -0.20475 0.01287 -0.19210 -2.00637 D21 0.30923 -0.00020 -0.20950 0.01233 -0.19680 0.11244 D22 2.43310 0.00024 -0.19527 0.01162 -0.18319 2.24991 D23 -0.01804 0.00018 0.01511 -0.00090 0.01410 -0.00394 D24 3.13027 -0.00001 0.00736 -0.00043 0.00690 3.13717 D25 -3.13726 0.00010 0.00937 -0.00162 0.00752 -3.12974 D26 0.01105 -0.00008 0.00161 -0.00115 0.00032 0.01137 D27 -1.84869 0.00011 0.17640 -0.01680 0.15933 -1.68936 D28 0.29091 -0.00007 0.17219 -0.01698 0.15567 0.44658 D29 2.30188 0.00001 0.16815 -0.01615 0.15229 2.45417 D30 1.26954 0.00020 0.18258 -0.01607 0.16633 1.43586 D31 -2.87405 0.00001 0.17837 -0.01625 0.16267 -2.71139 D32 -0.86308 0.00009 0.17433 -0.01542 0.15929 -0.70379 D33 0.00278 -0.00008 -0.00585 0.00097 -0.00488 -0.00211 D34 3.14059 -0.00003 -0.00119 0.00044 -0.00071 3.13987 D35 3.13766 0.00011 0.00191 0.00051 0.00231 3.13997 D36 -0.00772 0.00016 0.00657 -0.00003 0.00648 -0.00124 D37 -0.72607 0.00022 0.21838 -0.01018 0.20790 -0.51817 D38 1.24979 0.00017 0.21530 -0.00865 0.20675 1.45654 D39 1.41627 -0.00015 0.21974 -0.01100 0.20893 1.62521 D40 -2.89105 -0.00020 0.21665 -0.00947 0.20778 -2.68327 D41 -2.87423 -0.00002 0.21193 -0.01009 0.20145 -2.67278 D42 -0.89837 -0.00008 0.20885 -0.00856 0.20030 -0.69807 D43 -0.91431 -0.00010 -0.11838 0.01666 -0.10241 -1.01672 D44 1.24667 -0.00008 -0.12222 0.01724 -0.10486 1.14181 D45 -3.02165 -0.00018 -0.12138 0.01654 -0.10521 -3.12686 D46 1.07112 0.00006 -0.06913 -0.00338 -0.07111 1.00000 D47 -0.86244 -0.00113 -0.07222 -0.00340 -0.07539 -0.93783 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.493446 0.001800 NO RMS Displacement 0.118475 0.001200 NO Predicted change in Energy=-5.924851D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086583 -0.356924 -0.167440 2 6 0 -1.694108 -0.382233 -0.177707 3 6 0 -0.947318 0.809328 -0.072449 4 6 0 -1.628701 2.032805 0.034196 5 6 0 -3.034702 2.048098 0.044942 6 6 0 -3.762181 0.864112 -0.053649 7 1 0 0.868404 0.292865 -1.074813 8 1 0 -3.649862 -1.285510 -0.245806 9 1 0 -1.175488 -1.335830 -0.263403 10 6 0 0.538327 0.682366 -0.090150 11 6 0 -0.924314 3.355834 0.161004 12 1 0 -3.562564 2.997612 0.131903 13 1 0 -4.850115 0.887315 -0.042719 14 1 0 -0.854038 3.670151 1.224800 15 8 0 0.388774 3.342123 -0.400398 16 16 0 1.477328 2.216629 0.219849 17 8 0 1.544230 2.370425 1.676138 18 1 0 -1.423420 4.156659 -0.424275 19 1 0 0.858958 -0.070529 0.661707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392742 0.000000 3 C 2.438364 1.410175 0.000000 4 C 2.806578 2.425199 1.404475 0.000000 5 C 2.414939 2.784470 2.430124 1.406125 0.000000 6 C 1.400111 2.417787 2.815459 2.434194 1.393116 7 H 4.109437 2.797682 2.137361 3.239263 4.423678 8 H 1.088896 2.155346 3.423761 3.895472 3.402337 9 H 2.149360 1.088879 2.165693 3.411989 3.873335 10 C 3.771746 2.474835 1.491166 2.556395 3.827533 11 C 4.309044 3.831509 2.557288 1.504210 2.485433 12 H 3.401335 3.874318 3.416118 2.163383 1.089852 13 H 2.161882 3.404461 3.903689 3.419879 2.156578 14 H 4.810398 4.369733 3.142590 2.167612 2.962839 15 O 5.080878 4.273034 2.882316 2.444052 3.686870 16 S 5.253804 4.119484 2.818660 3.116997 4.518563 17 O 5.681693 4.636885 3.420876 3.588516 4.871479 18 H 4.817106 4.553637 3.399277 2.182451 2.694888 19 H 4.041881 2.705536 2.139104 3.317564 4.475440 6 7 8 9 10 6 C 0.000000 7 H 4.776130 0.000000 8 H 2.161113 4.857288 0.000000 9 H 3.402164 2.736517 2.474948 0.000000 10 C 4.304502 1.109154 4.630085 2.653355 0.000000 11 C 3.782624 3.758040 5.397794 4.717512 3.057749 12 H 2.150837 5.329662 4.300630 4.963177 4.714550 13 H 1.088236 5.841237 2.490586 4.300461 5.392547 14 H 4.238583 4.434083 5.876894 5.232392 3.548892 15 O 4.846773 3.159566 6.144059 4.934464 2.681964 16 S 5.418170 2.397458 6.226547 4.459925 1.825318 17 O 5.780929 3.512937 6.636137 4.989490 2.642188 18 H 4.055618 4.539225 5.882695 5.500435 4.003848 19 H 4.768670 1.774161 4.757017 2.568226 1.111280 11 12 13 14 15 11 C 0.000000 12 H 2.662618 0.000000 13 H 4.641875 2.478232 0.000000 14 H 1.111484 2.997139 5.031840 0.000000 15 O 1.428132 4.001887 5.796549 2.072065 0.000000 16 S 2.658785 5.100802 6.470901 2.925393 1.684160 17 O 3.059472 5.371905 6.785406 2.764902 2.567348 18 H 1.110395 2.495729 4.751467 1.811169 1.986979 19 H 3.894962 5.407776 5.831569 4.152604 3.604905 16 17 18 19 16 S 0.000000 17 O 1.465915 0.000000 18 H 3.548655 4.050840 0.000000 19 H 2.410127 2.730737 4.925213 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 -3.005982 -0.858399 0.074770 2 6 0 -1.755481 -1.448985 -0.090114 3 6 0 -0.584185 -0.664867 -0.132747 4 6 0 -0.694175 0.730390 -0.015659 5 6 0 -1.960922 1.317343 0.151749 6 6 0 -3.110830 0.532293 0.198431 7 1 0 0.728431 -1.879366 -1.303365 8 1 0 -3.901377 -1.477071 0.109533 9 1 0 -1.681364 -2.531400 -0.182533 10 6 0 0.708765 -1.386272 -0.310041 11 6 0 0.494481 1.651907 -0.039152 12 1 0 -2.044907 2.399800 0.246676 13 1 0 -4.086095 0.996855 0.329957 14 1 0 0.817091 1.913431 0.991830 15 8 0 1.609371 1.102644 -0.742635 16 16 0 2.218114 -0.366925 -0.189287 17 8 0 2.521486 -0.249460 1.240075 18 1 0 0.293116 2.584887 -0.606584 19 1 0 0.788401 -2.202263 0.440133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2441502 0.7139027 0.5927878 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 342.2094868965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002785 -0.007851 -0.003065 Ang= 1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778970093997E-01 A.U. after 18 cycles NFock= 17 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 -0.000087887 -0.000112453 -0.000005251 2 6 0.000107210 -0.000010499 0.000015746 3 6 -0.000091058 0.000316964 0.000216572 4 6 0.000277866 -0.000244206 -0.000211400 5 6 0.000036907 0.000102939 -0.000004477 6 6 -0.000139718 -0.000021521 0.000027833 7 1 -0.000017476 -0.000006486 -0.000062828 8 1 0.000004881 -0.000013979 -0.000011677 9 1 0.000010522 -0.000023446 -0.000012181 10 6 0.000030801 0.000354168 -0.000088867 11 6 0.000261726 -0.000095340 0.000140103 12 1 -0.000018834 0.000018921 0.000007858 13 1 -0.000010713 0.000011981 -0.000001502 14 1 -0.000010223 -0.000044830 0.000014229 15 8 -0.000125604 -0.000197301 -0.000216535 16 16 -0.000290284 -0.000047949 0.000123290 17 8 0.000006450 -0.000007078 0.000077578 18 1 0.000030056 0.000031655 -0.000009500 19 1 0.000025377 -0.000011540 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354168 RMS 0.000122455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381065 RMS 0.000072505 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 2.30D-05 DEPred=-5.92D-05 R=-3.89D-01 Trust test=-3.89D-01 RLast= 8.14D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00010 0.00825 0.01262 0.01346 0.01450 Eigenvalues --- 0.01753 0.01915 0.02114 0.02595 0.02731 Eigenvalues --- 0.02983 0.04256 0.05783 0.06620 0.07854 Eigenvalues --- 0.08041 0.09855 0.11454 0.12274 0.12564 Eigenvalues --- 0.13759 0.15893 0.16000 0.16038 0.16109 Eigenvalues --- 0.19400 0.21720 0.21977 0.22449 0.23332 Eigenvalues --- 0.24382 0.25862 0.31914 0.33356 0.33683 Eigenvalues --- 0.33811 0.34607 0.36229 0.36988 0.37369 Eigenvalues --- 0.37810 0.39000 0.40769 0.45152 0.46435 Eigenvalues --- 0.47705 0.50249 0.50930 0.56761 0.72675 Eigenvalues --- 0.95064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.24606436D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60690 0.64993 -2.81407 2.11566 0.44158 Iteration 1 RMS(Cart)= 0.00535475 RMS(Int)= 0.00057440 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00057413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63190 0.00013 0.00021 0.00002 0.00010 2.63200 R2 2.64583 0.00010 0.00027 -0.00001 -0.00003 2.64580 R3 2.05772 0.00001 0.00000 -0.00001 -0.00001 2.05771 R4 2.66484 0.00007 -0.00017 0.00002 0.00000 2.66485 R5 2.05768 0.00003 0.00000 0.00000 0.00000 2.05768 R6 2.65407 -0.00038 -0.00051 0.00002 -0.00003 2.65405 R7 2.81789 -0.00010 -0.00019 0.00001 0.00011 2.81800 R8 2.65719 0.00009 -0.00008 0.00004 0.00009 2.65728 R9 2.84254 -0.00007 0.00018 -0.00006 0.00002 2.84256 R10 2.63261 0.00014 0.00022 0.00001 0.00008 2.63269 R11 2.05952 0.00003 0.00000 0.00000 0.00000 2.05952 R12 2.05647 0.00001 0.00001 -0.00001 0.00000 2.05647 R13 2.09600 0.00005 0.00007 0.00002 0.00009 2.09609 R14 3.44935 -0.00029 -0.00082 0.00018 -0.00051 3.44885 R15 2.10002 0.00002 -0.00010 -0.00013 -0.00023 2.09978 R16 2.10040 0.00000 0.00008 -0.00009 -0.00001 2.10039 R17 2.69878 -0.00022 0.00004 -0.00011 -0.00024 2.69854 R18 2.09834 0.00001 -0.00001 0.00000 -0.00001 2.09834 R19 3.18260 -0.00019 0.00167 -0.00052 0.00084 3.18344 R20 2.77018 0.00008 0.00007 -0.00010 -0.00003 2.77015 A1 2.09311 -0.00007 0.00004 -0.00001 -0.00003 2.09308 A2 2.09574 0.00002 -0.00006 0.00002 -0.00001 2.09573 A3 2.09433 0.00005 0.00002 -0.00001 0.00004 2.09437 A4 2.11013 0.00001 -0.00042 0.00003 0.00000 2.11013 A5 2.08598 -0.00001 0.00020 0.00000 0.00000 2.08598 A6 2.08707 0.00000 0.00023 -0.00004 0.00000 2.08706 A7 2.07696 0.00007 0.00046 -0.00002 0.00006 2.07702 A8 2.04292 -0.00001 0.00181 0.00006 0.00026 2.04318 A9 2.16328 -0.00005 -0.00229 -0.00003 -0.00032 2.16296 A10 2.08882 0.00004 0.00016 -0.00002 -0.00007 2.08875 A11 2.14768 -0.00003 -0.00132 0.00009 0.00038 2.14806 A12 2.04657 -0.00002 0.00115 -0.00008 -0.00033 2.04624 A13 2.10873 0.00001 -0.00034 0.00003 0.00003 2.10876 A14 2.08792 0.00000 0.00018 -0.00002 0.00000 2.08792 A15 2.08653 -0.00001 0.00016 -0.00001 -0.00002 2.08650 A16 2.08858 -0.00006 0.00010 -0.00001 0.00000 2.08859 A17 2.09649 0.00004 0.00000 -0.00001 0.00003 2.09651 A18 2.09812 0.00002 -0.00010 0.00002 -0.00003 2.09808 A19 1.91445 0.00000 0.00042 -0.00007 -0.00035 1.91410 A20 2.02522 0.00005 -0.00336 -0.00016 -0.00103 2.02419 A21 1.91464 -0.00004 0.00117 0.00014 0.00062 1.91526 A22 1.86801 0.00002 0.00087 -0.00007 0.00022 1.86823 A23 1.85131 0.00001 -0.00016 0.00006 0.00018 1.85149 A24 1.88194 -0.00005 0.00126 0.00012 0.00046 1.88240 A25 1.93802 -0.00001 -0.00020 0.00013 -0.00024 1.93777 A26 1.97031 0.00005 -0.00087 0.00003 0.00058 1.97089 A27 1.95997 -0.00001 0.00035 -0.00003 -0.00015 1.95981 A28 1.89739 0.00003 0.00024 -0.00007 -0.00015 1.89723 A29 1.90598 0.00001 0.00000 0.00006 0.00016 1.90615 A30 1.78544 -0.00007 0.00054 -0.00015 -0.00019 1.78525 A31 2.04421 -0.00012 -0.00247 0.00028 -0.00091 2.04330 A32 1.73825 -0.00004 -0.00383 -0.00007 -0.00161 1.73664 A33 1.85499 0.00003 0.00105 -0.00041 0.00062 1.85560 A34 1.90207 0.00008 0.00005 0.00081 0.00032 1.90239 D1 0.00188 0.00000 -0.00004 -0.00001 -0.00005 0.00183 D2 3.13831 0.00000 0.00008 -0.00004 -0.00002 3.13829 D3 -3.13761 0.00000 -0.00024 0.00011 -0.00011 -3.13772 D4 -0.00117 0.00000 -0.00012 0.00007 -0.00008 -0.00126 D5 0.00314 0.00001 0.00004 -0.00009 0.00000 0.00314 D6 -3.13884 0.00000 0.00009 -0.00005 0.00005 -3.13880 D7 -3.14056 0.00001 0.00025 -0.00020 0.00006 -3.14050 D8 0.00065 0.00000 0.00029 -0.00016 0.00011 0.00075 D9 -0.00786 -0.00001 0.00011 0.00006 0.00010 -0.00776 D10 3.13976 -0.00001 0.00092 -0.00007 0.00071 3.14047 D11 3.13890 -0.00001 -0.00001 0.00010 0.00007 3.13897 D12 0.00333 -0.00001 0.00080 -0.00003 0.00068 0.00401 D13 0.00880 0.00002 -0.00019 -0.00002 -0.00010 0.00870 D14 3.13364 0.00000 -0.00088 -0.00051 -0.00120 3.13244 D15 -3.13926 0.00001 -0.00100 0.00011 -0.00076 -3.14002 D16 -0.01442 -0.00001 -0.00169 -0.00037 -0.00186 -0.01627 D17 1.12887 -0.00001 0.00877 0.00138 0.01001 1.13887 D18 -3.03551 0.00005 0.00786 0.00112 0.00928 -3.02623 D19 -0.89804 0.00000 0.00798 0.00127 0.00964 -0.88840 D20 -2.00637 0.00000 0.00958 0.00125 0.01065 -1.99572 D21 0.11244 0.00006 0.00867 0.00098 0.00993 0.12236 D22 2.24991 0.00001 0.00879 0.00114 0.01028 2.26019 D23 -0.00394 -0.00001 0.00020 -0.00007 0.00006 -0.00388 D24 3.13717 -0.00001 -0.00002 -0.00009 -0.00012 3.13705 D25 -3.12974 0.00001 0.00087 0.00038 0.00109 -3.12865 D26 0.01137 0.00001 0.00064 0.00037 0.00091 0.01228 D27 -1.68936 0.00001 -0.00364 -0.00057 -0.00441 -1.69376 D28 0.44658 0.00007 -0.00411 -0.00054 -0.00437 0.44221 D29 2.45417 0.00001 -0.00378 -0.00072 -0.00433 2.44984 D30 1.43586 -0.00001 -0.00432 -0.00104 -0.00548 1.43038 D31 -2.71139 0.00005 -0.00479 -0.00101 -0.00544 -2.71683 D32 -0.70379 -0.00001 -0.00446 -0.00119 -0.00540 -0.70920 D33 -0.00211 -0.00001 -0.00013 0.00013 -0.00001 -0.00212 D34 3.13987 0.00000 -0.00017 0.00009 -0.00005 3.13982 D35 3.13997 0.00000 0.00010 0.00014 0.00017 3.14014 D36 -0.00124 0.00001 0.00005 0.00011 0.00013 -0.00111 D37 -0.51817 -0.00012 -0.00935 -0.00075 -0.01036 -0.52854 D38 1.45654 -0.00004 -0.01050 -0.00003 -0.01046 1.44608 D39 1.62521 -0.00007 -0.01047 -0.00101 -0.01135 1.61386 D40 -2.68327 0.00001 -0.01162 -0.00028 -0.01145 -2.69471 D41 -2.67278 -0.00007 -0.00957 -0.00092 -0.01082 -2.68360 D42 -0.69807 0.00000 -0.01073 -0.00019 -0.01091 -0.70898 D43 -1.01672 -0.00011 0.00199 0.00047 0.00197 -1.01475 D44 1.14181 -0.00007 0.00129 0.00061 0.00194 1.14375 D45 -3.12686 -0.00007 0.00166 0.00058 0.00197 -3.12489 D46 1.00000 0.00009 0.00390 0.00017 0.00504 1.00505 D47 -0.93783 0.00004 0.00444 0.00039 0.00496 -0.93286 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.022818 0.001800 NO RMS Displacement 0.005358 0.001200 NO Predicted change in Energy=-2.793786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086058 -0.356973 -0.164368 2 6 0 -1.693545 -0.382351 -0.176192 3 6 0 -0.946588 0.809325 -0.073412 4 6 0 -1.627719 2.032992 0.032465 5 6 0 -3.033753 2.048350 0.044789 6 6 0 -3.761439 0.864244 -0.051412 7 1 0 0.868034 0.302120 -1.082109 8 1 0 -3.649445 -1.285637 -0.240925 9 1 0 -1.175056 -1.336078 -0.261204 10 6 0 0.539115 0.682740 -0.093541 11 6 0 -0.923563 3.356256 0.158202 12 1 0 -3.561479 2.997984 0.131264 13 1 0 -4.849357 0.887560 -0.039222 14 1 0 -0.857327 3.673305 1.221439 15 8 0 0.391569 3.341556 -0.398039 16 16 0 1.476428 2.215258 0.228394 17 8 0 1.532155 2.365580 1.685501 18 1 0 -1.420495 4.155433 -0.431157 19 1 0 0.861151 -0.076367 0.651255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392794 0.000000 3 C 2.438412 1.410177 0.000000 4 C 2.806675 2.425232 1.404460 0.000000 5 C 2.414965 2.784474 2.430105 1.406172 0.000000 6 C 1.400096 2.417800 2.815473 2.434291 1.393158 7 H 4.112358 2.801940 2.137189 3.235270 4.420764 8 H 1.088891 2.155380 3.423794 3.895563 3.402378 9 H 2.149407 1.088877 2.165691 3.412005 3.873337 10 C 3.771989 2.475080 1.491222 2.556213 3.827455 11 C 4.309118 3.831693 2.557544 1.504219 2.485233 12 H 3.401347 3.874322 3.416106 2.163424 1.089853 13 H 2.161885 3.404495 3.903703 3.419957 2.156596 14 H 4.809453 4.370466 3.144358 2.167438 2.960037 15 O 5.082087 4.273687 2.882402 2.444422 3.687996 16 S 5.252324 4.118251 2.817577 3.115660 4.517002 17 O 5.671172 4.628408 3.414655 3.581612 4.862107 18 H 4.817372 4.553135 3.398383 2.182348 2.696094 19 H 4.040351 2.702733 2.139512 3.320657 4.478001 6 7 8 9 10 6 C 0.000000 7 H 4.776017 0.000000 8 H 2.161121 4.861706 0.000000 9 H 3.402177 2.744412 2.474986 0.000000 10 C 4.304590 1.109201 4.630364 2.653700 0.000000 11 C 3.782540 3.751791 5.397861 4.717749 3.057857 12 H 2.150861 5.325462 4.300659 4.963179 4.714421 13 H 1.088236 5.841139 2.490633 4.300503 5.392637 14 H 4.236136 4.432616 5.875844 5.233842 3.552844 15 O 4.848166 3.151689 6.145356 4.934907 2.680260 16 S 5.416529 2.397428 6.225039 4.458931 1.825050 17 O 5.770010 3.515478 6.625065 4.982060 2.642549 18 H 4.056618 4.528699 5.882996 5.499620 4.001706 19 H 4.769364 1.774219 4.754345 2.562342 1.111158 11 12 13 14 15 11 C 0.000000 12 H 2.662271 0.000000 13 H 4.641691 2.478222 0.000000 14 H 1.111476 2.992821 5.028513 0.000000 15 O 1.428004 4.003099 5.798117 2.071837 0.000000 16 S 2.658338 5.099275 6.469154 2.925483 1.684602 17 O 3.056899 5.362900 6.773692 2.763172 2.567997 18 H 1.110391 2.497963 4.752862 1.811264 1.986723 19 H 3.900154 5.411255 5.832308 4.163930 3.606067 16 17 18 19 16 S 0.000000 17 O 1.465900 0.000000 18 H 3.548443 4.049933 0.000000 19 H 2.410171 2.735510 4.928047 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 -3.004739 -0.858018 0.076952 2 6 0 -1.754622 -1.448709 -0.090879 3 6 0 -0.583370 -0.664673 -0.136229 4 6 0 -0.692889 0.730572 -0.018733 5 6 0 -1.959245 1.317625 0.151651 6 6 0 -3.109155 0.532662 0.200951 7 1 0 0.730180 -1.869501 -1.315446 8 1 0 -3.900090 -1.476629 0.113688 9 1 0 -1.680797 -2.531123 -0.183527 10 6 0 0.709259 -1.385780 -0.317497 11 6 0 0.495617 1.652266 -0.043409 12 1 0 -2.042912 2.400069 0.247011 13 1 0 -4.084045 0.997339 0.334816 14 1 0 0.816397 1.917055 0.987302 15 8 0 1.612015 1.101705 -0.743219 16 16 0 2.218080 -0.367601 -0.184910 17 8 0 2.511094 -0.249947 1.246580 18 1 0 0.294745 2.583329 -0.614146 19 1 0 0.787229 -2.208647 0.425122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2410532 0.7146581 0.5935557 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 342.2464113878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000321 0.000139 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779012595407E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.000042519 -0.000108968 -0.000009146 2 6 0.000090000 0.000012548 0.000016703 3 6 -0.000099349 0.000263427 0.000223229 4 6 0.000195326 -0.000256257 -0.000159020 5 6 0.000051222 0.000073721 0.000000615 6 6 -0.000115125 0.000012194 0.000017032 7 1 -0.000016564 -0.000013488 -0.000057773 8 1 0.000005771 -0.000012929 -0.000006188 9 1 0.000008175 -0.000020802 -0.000012882 10 6 -0.000010316 0.000320608 -0.000151670 11 6 0.000205269 -0.000066277 0.000073698 12 1 -0.000016541 0.000014805 0.000005621 13 1 -0.000009060 0.000011656 -0.000002810 14 1 -0.000018908 -0.000038503 0.000033640 15 8 0.000008114 -0.000227220 -0.000145563 16 16 -0.000281624 -0.000026301 0.000110712 17 8 0.000009109 0.000031779 0.000062338 18 1 0.000004786 0.000044339 -0.000006732 19 1 0.000032234 -0.000014334 0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320608 RMS 0.000107769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347527 RMS 0.000063332 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 DE= -4.25D-06 DEPred=-2.79D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 2.0170D+00 1.1749D-01 Trust test= 1.52D+00 RLast= 3.92D-02 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00557 0.01250 0.01379 0.01477 Eigenvalues --- 0.01681 0.01955 0.02103 0.02598 0.02802 Eigenvalues --- 0.03037 0.04519 0.05717 0.06891 0.07867 Eigenvalues --- 0.08004 0.10785 0.11949 0.12179 0.12915 Eigenvalues --- 0.14247 0.15978 0.16000 0.16079 0.16175 Eigenvalues --- 0.20242 0.21815 0.21993 0.22861 0.23976 Eigenvalues --- 0.24434 0.26925 0.32734 0.33352 0.33681 Eigenvalues --- 0.33712 0.34236 0.35241 0.37222 0.37423 Eigenvalues --- 0.37703 0.39144 0.41065 0.45169 0.46364 Eigenvalues --- 0.47694 0.50194 0.54301 0.57899 0.68485 Eigenvalues --- 0.99910 Eigenvalue 1 is 1.30D-07 Eigenvector: D40 D39 D42 D41 D20 1 0.28692 0.28565 0.27421 0.27294 -0.26947 D38 D37 D22 D17 D21 1 0.26390 0.26263 -0.26017 -0.25461 -0.25269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.82067449D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76156 -0.05467 0.75200 -3.66297 3.20407 Iteration 1 RMS(Cart)= 0.00156726 RMS(Int)= 0.00062015 Iteration 2 RMS(Cart)= 0.00000192 RMS(Int)= 0.00062015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63200 0.00008 0.00020 0.00004 0.00010 2.63210 R2 2.64580 0.00010 0.00024 0.00004 -0.00003 2.64577 R3 2.05771 0.00001 0.00000 0.00000 0.00000 2.05770 R4 2.66485 0.00003 -0.00021 -0.00001 -0.00005 2.66479 R5 2.05768 0.00002 0.00004 -0.00001 0.00003 2.05771 R6 2.65405 -0.00035 -0.00038 -0.00005 0.00007 2.65411 R7 2.81800 -0.00010 -0.00015 -0.00008 0.00008 2.81808 R8 2.65728 0.00004 -0.00020 0.00003 -0.00003 2.65725 R9 2.84256 -0.00003 0.00004 -0.00003 -0.00009 2.84247 R10 2.63269 0.00010 0.00022 0.00004 0.00009 2.63278 R11 2.05952 0.00002 0.00006 -0.00001 0.00004 2.05957 R12 2.05647 0.00001 0.00000 -0.00001 0.00000 2.05646 R13 2.09609 0.00005 0.00008 0.00004 0.00012 2.09621 R14 3.44885 -0.00023 -0.00088 0.00067 -0.00007 3.44878 R15 2.09978 0.00002 -0.00013 -0.00010 -0.00023 2.09955 R16 2.10039 0.00002 0.00011 -0.00007 0.00004 2.10043 R17 2.69854 -0.00013 0.00025 0.00000 0.00006 2.69859 R18 2.09834 0.00003 -0.00012 0.00004 -0.00009 2.09825 R19 3.18344 -0.00024 0.00122 -0.00089 0.00000 3.18343 R20 2.77015 0.00007 0.00004 0.00000 0.00004 2.77019 A1 2.09308 -0.00006 0.00004 -0.00001 -0.00003 2.09305 A2 2.09573 0.00002 -0.00004 -0.00002 -0.00003 2.09570 A3 2.09437 0.00004 0.00000 0.00003 0.00006 2.09443 A4 2.11013 0.00000 -0.00041 0.00001 0.00002 2.11016 A5 2.08598 -0.00001 0.00013 0.00003 -0.00006 2.08592 A6 2.08706 0.00000 0.00028 -0.00003 0.00004 2.08710 A7 2.07702 0.00006 0.00043 0.00001 0.00003 2.07705 A8 2.04318 -0.00002 0.00183 0.00003 0.00012 2.04330 A9 2.16296 -0.00004 -0.00228 -0.00004 -0.00016 2.16280 A10 2.08875 0.00004 0.00014 0.00002 -0.00006 2.08869 A11 2.14806 -0.00003 -0.00179 0.00001 -0.00005 2.14801 A12 2.04624 -0.00001 0.00165 -0.00004 0.00010 2.04634 A13 2.10876 0.00000 -0.00029 -0.00002 0.00006 2.10882 A14 2.08792 0.00001 0.00018 0.00001 0.00001 2.08793 A15 2.08650 -0.00001 0.00011 0.00000 -0.00007 2.08643 A16 2.08859 -0.00005 0.00009 -0.00001 -0.00002 2.08857 A17 2.09651 0.00004 -0.00003 0.00003 0.00005 2.09656 A18 2.09808 0.00002 -0.00006 -0.00002 -0.00003 2.09805 A19 1.91410 0.00000 0.00025 0.00005 -0.00045 1.91365 A20 2.02419 0.00006 -0.00276 -0.00014 -0.00023 2.02397 A21 1.91526 -0.00004 0.00095 0.00019 0.00039 1.91565 A22 1.86823 0.00002 0.00035 -0.00014 -0.00040 1.86783 A23 1.85149 0.00001 -0.00013 0.00010 0.00028 1.85176 A24 1.88240 -0.00005 0.00148 -0.00003 0.00045 1.88284 A25 1.93777 -0.00002 0.00002 0.00002 -0.00014 1.93763 A26 1.97089 0.00004 -0.00143 -0.00004 0.00005 1.97094 A27 1.95981 -0.00001 0.00068 0.00003 0.00020 1.96002 A28 1.89723 0.00003 0.00023 0.00000 -0.00013 1.89711 A29 1.90615 0.00001 -0.00018 0.00005 -0.00001 1.90614 A30 1.78525 -0.00004 0.00073 -0.00007 0.00003 1.78529 A31 2.04330 -0.00009 -0.00199 0.00018 -0.00044 2.04286 A32 1.73664 -0.00005 -0.00278 -0.00015 -0.00046 1.73618 A33 1.85560 0.00008 0.00092 -0.00028 0.00062 1.85623 A34 1.90239 0.00005 -0.00036 0.00070 -0.00025 1.90213 D1 0.00183 0.00000 0.00003 0.00005 0.00007 0.00190 D2 3.13829 0.00000 0.00035 0.00001 0.00029 3.13858 D3 -3.13772 0.00000 -0.00013 0.00006 -0.00004 -3.13775 D4 -0.00126 0.00000 0.00019 0.00003 0.00018 -0.00107 D5 0.00314 0.00001 -0.00018 -0.00013 -0.00026 0.00288 D6 -3.13880 0.00000 -0.00021 -0.00011 -0.00031 -3.13910 D7 -3.14050 0.00001 -0.00002 -0.00015 -0.00015 -3.14065 D8 0.00075 0.00000 -0.00006 -0.00012 -0.00020 0.00055 D9 -0.00776 -0.00001 0.00051 -0.00002 0.00040 -0.00736 D10 3.14047 0.00000 0.00098 0.00017 0.00099 3.14146 D11 3.13897 -0.00001 0.00019 0.00001 0.00018 3.13915 D12 0.00401 0.00000 0.00066 0.00020 0.00077 0.00478 D13 0.00870 0.00001 -0.00089 0.00009 -0.00068 0.00802 D14 3.13244 0.00000 -0.00107 -0.00042 -0.00130 3.13114 D15 -3.14002 0.00000 -0.00133 -0.00012 -0.00131 -3.14132 D16 -0.01627 -0.00002 -0.00152 -0.00063 -0.00193 -0.01820 D17 1.13887 -0.00002 0.00305 0.00079 0.00369 1.14256 D18 -3.02623 0.00005 0.00176 0.00054 0.00264 -3.02358 D19 -0.88840 -0.00001 0.00243 0.00054 0.00339 -0.88501 D20 -1.99572 0.00000 0.00350 0.00100 0.00431 -1.99141 D21 0.12236 0.00007 0.00222 0.00075 0.00326 0.12563 D22 2.26019 0.00001 0.00289 0.00075 0.00401 2.26420 D23 -0.00388 -0.00001 0.00076 -0.00018 0.00050 -0.00338 D24 3.13705 -0.00001 0.00028 -0.00003 0.00024 3.13729 D25 -3.12865 0.00001 0.00096 0.00030 0.00109 -3.12756 D26 0.01228 0.00000 0.00048 0.00045 0.00083 0.01311 D27 -1.69376 0.00000 0.00067 0.00011 0.00056 -1.69320 D28 0.44221 0.00004 -0.00007 0.00009 0.00033 0.44254 D29 2.44984 0.00001 0.00035 0.00000 0.00054 2.45038 D30 1.43038 -0.00002 0.00047 -0.00039 -0.00005 1.43034 D31 -2.71683 0.00003 -0.00027 -0.00040 -0.00028 -2.71711 D32 -0.70920 0.00000 0.00016 -0.00050 -0.00007 -0.70927 D33 -0.00212 0.00000 -0.00021 0.00020 -0.00002 -0.00214 D34 3.13982 0.00000 -0.00018 0.00017 0.00002 3.13985 D35 3.14014 0.00000 0.00026 0.00005 0.00023 3.14037 D36 -0.00111 0.00000 0.00030 0.00003 0.00028 -0.00083 D37 -0.52854 -0.00012 -0.00201 -0.00051 -0.00281 -0.53135 D38 1.44608 -0.00006 -0.00325 0.00010 -0.00308 1.44300 D39 1.61386 -0.00006 -0.00334 -0.00066 -0.00386 1.60999 D40 -2.69471 0.00000 -0.00458 -0.00004 -0.00413 -2.69884 D41 -2.68360 -0.00007 -0.00254 -0.00063 -0.00353 -2.68713 D42 -0.70898 -0.00001 -0.00379 -0.00002 -0.00379 -0.71277 D43 -1.01475 -0.00009 0.00036 -0.00016 -0.00033 -1.01508 D44 1.14375 -0.00007 -0.00047 -0.00016 -0.00058 1.14317 D45 -3.12489 -0.00007 -0.00021 -0.00013 -0.00062 -3.12551 D46 1.00505 0.00007 0.00013 0.00027 0.00145 1.00650 D47 -0.93286 -0.00001 0.00048 0.00042 0.00104 -0.93182 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006821 0.001800 NO RMS Displacement 0.001568 0.001200 NO Predicted change in Energy=-1.462481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086034 -0.357081 -0.163151 2 6 0 -1.693468 -0.382487 -0.174926 3 6 0 -0.946485 0.809235 -0.073272 4 6 0 -1.627552 2.033037 0.031919 5 6 0 -3.033574 2.048441 0.043854 6 6 0 -3.761358 0.864266 -0.051460 7 1 0 0.867273 0.305458 -1.084719 8 1 0 -3.649403 -1.285822 -0.238866 9 1 0 -1.175038 -1.336330 -0.259229 10 6 0 0.539261 0.682871 -0.094548 11 6 0 -0.923275 3.356145 0.158068 12 1 0 -3.561320 2.998160 0.129567 13 1 0 -4.849274 0.887720 -0.039595 14 1 0 -0.857397 3.672897 1.221440 15 8 0 0.392179 3.341331 -0.397491 16 16 0 1.476207 2.214966 0.230253 17 8 0 1.529460 2.365142 1.687490 18 1 0 -1.419722 4.155587 -0.431251 19 1 0 0.862147 -0.078240 0.647646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392847 0.000000 3 C 2.438450 1.410148 0.000000 4 C 2.806757 2.425261 1.404496 0.000000 5 C 2.414982 2.784450 2.430081 1.406157 0.000000 6 C 1.400080 2.417810 2.815495 2.434359 1.393207 7 H 4.113013 2.803281 2.136945 3.233506 4.419081 8 H 1.088889 2.155408 3.423806 3.895643 3.402424 9 H 2.149434 1.088895 2.165702 3.412063 3.873331 10 C 3.772131 2.475182 1.491262 2.556174 3.827413 11 C 4.309147 3.831638 2.557500 1.504172 2.485256 12 H 3.401355 3.874321 3.416123 2.163436 1.089875 13 H 2.161900 3.404535 3.903724 3.419994 2.156619 14 H 4.808808 4.369782 3.144007 2.167312 2.959952 15 O 5.082433 4.273907 2.882473 2.444451 3.688107 16 S 5.252069 4.117981 2.817382 3.115406 4.516702 17 O 5.669052 4.626589 3.413420 3.580215 4.860362 18 H 4.817949 4.553543 3.398555 2.182415 2.696350 19 H 4.040207 2.701917 2.139740 3.321930 4.479284 6 7 8 9 10 6 C 0.000000 7 H 4.775365 0.000000 8 H 2.161141 4.862921 0.000000 9 H 3.402182 2.747350 2.474964 0.000000 10 C 4.304659 1.109266 4.630495 2.653886 0.000000 11 C 3.782602 3.749302 5.397887 4.717715 3.057649 12 H 2.150881 5.323304 4.300698 4.963195 4.714399 13 H 1.088234 5.840396 2.490720 4.300541 5.392708 14 H 4.235761 4.430858 5.875091 5.233129 3.552849 15 O 4.848449 3.148733 6.145738 4.935159 2.679705 16 S 5.416257 2.397117 6.224746 4.458743 1.825014 17 O 5.767957 3.516523 6.622765 4.980454 2.643140 18 H 4.057129 4.525578 5.883657 5.500055 4.001342 19 H 4.770101 1.774356 4.753761 2.560339 1.111034 11 12 13 14 15 11 C 0.000000 12 H 2.662377 0.000000 13 H 4.641731 2.478185 0.000000 14 H 1.111500 2.993102 5.028171 0.000000 15 O 1.428035 4.003213 5.798373 2.071790 0.000000 16 S 2.658009 5.099040 6.468857 2.924675 1.684600 17 O 3.055671 5.361332 6.771547 2.761252 2.567781 18 H 1.110344 2.498118 4.753333 1.811239 1.986740 19 H 3.901592 5.412920 5.833157 4.166186 3.606473 16 17 18 19 16 S 0.000000 17 O 1.465923 0.000000 18 H 3.548239 4.048757 0.000000 19 H 2.410411 2.738010 4.929121 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 -3.004549 -0.857884 0.077855 2 6 0 -1.754460 -1.448662 -0.090325 3 6 0 -0.583257 -0.664668 -0.136744 4 6 0 -0.692626 0.730645 -0.019486 5 6 0 -1.958930 1.317773 0.150903 6 6 0 -3.108895 0.532857 0.201040 7 1 0 0.730269 -1.865744 -1.319368 8 1 0 -3.899849 -1.476517 0.115380 9 1 0 -1.680742 -2.531132 -0.182611 10 6 0 0.709273 -1.385632 -0.319607 11 6 0 0.496042 1.652066 -0.043664 12 1 0 -2.042581 2.400276 0.245860 13 1 0 -4.083713 0.997689 0.334883 14 1 0 0.816583 1.916382 0.987268 15 8 0 1.612614 1.101410 -0.743185 16 16 0 2.218046 -0.367838 -0.184041 17 8 0 2.509022 -0.249780 1.247855 18 1 0 0.295696 2.583368 -0.614103 19 1 0 0.786941 -2.210920 0.420167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2406369 0.7147989 0.5937097 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 342.2555723435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000064 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779027546116E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014222 -0.000095034 -0.000009756 2 6 0.000071831 0.000008336 0.000000436 3 6 -0.000096403 0.000256468 0.000228889 4 6 0.000167743 -0.000301551 -0.000144641 5 6 0.000036670 0.000069754 0.000026500 6 6 -0.000089080 0.000027314 0.000006081 7 1 -0.000009903 -0.000037790 -0.000039000 8 1 0.000005282 -0.000010502 -0.000003797 9 1 0.000005866 -0.000011235 -0.000006954 10 6 -0.000039722 0.000352851 -0.000202778 11 6 0.000223124 -0.000033784 0.000062037 12 1 -0.000009126 0.000006310 0.000000287 13 1 -0.000007192 0.000009895 0.000000381 14 1 -0.000028944 -0.000032580 0.000037233 15 8 -0.000023564 -0.000199597 -0.000153695 16 16 -0.000229689 -0.000043150 0.000156378 17 8 0.000000875 0.000004238 0.000035880 18 1 -0.000006324 0.000049646 -0.000019615 19 1 0.000042778 -0.000019587 0.000026134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352851 RMS 0.000108964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347635 RMS 0.000059657 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 2.0170D+00 3.9390D-02 Trust test= 1.02D+00 RLast= 1.31D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- -0.04192 0.00000 0.00442 0.01023 0.01313 Eigenvalues --- 0.01551 0.01796 0.01845 0.02044 0.02545 Eigenvalues --- 0.02971 0.03655 0.04808 0.05997 0.07078 Eigenvalues --- 0.07876 0.09315 0.11459 0.11905 0.12639 Eigenvalues --- 0.13361 0.15654 0.15868 0.16000 0.16040 Eigenvalues --- 0.18564 0.20139 0.21523 0.21990 0.22705 Eigenvalues --- 0.23987 0.24575 0.28841 0.31823 0.33348 Eigenvalues --- 0.33683 0.33721 0.34062 0.36020 0.36879 Eigenvalues --- 0.37207 0.38354 0.39727 0.42938 0.45793 Eigenvalues --- 0.47493 0.47745 0.50820 0.51674 0.56573 Eigenvalues --- 0.72909 Eigenvalue 2 is 2.07D-07 Eigenvector: D39 D40 D20 D41 D42 1 0.27892 0.27679 -0.27303 0.26933 0.26720 D22 D17 D37 D38 D21 1 -0.26365 -0.26048 0.25627 0.25414 -0.25216 Use linear search instead of GDIIS. RFO step: Lambda=-4.19250031D-02 EMin=-4.19248690D-02 I= 1 Eig= -4.19D-02 Dot1= 4.52D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.52D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.55D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06688032 RMS(Int)= 0.00336992 Iteration 2 RMS(Cart)= 0.00345468 RMS(Int)= 0.00106175 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00106172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63210 0.00005 0.00020 0.02670 0.02728 2.65938 R2 2.64577 0.00009 -0.00006 -0.07748 -0.07699 2.56878 R3 2.05770 0.00001 -0.00001 -0.01274 -0.01275 2.04495 R4 2.66479 0.00001 -0.00011 0.02869 0.02843 2.69323 R5 2.05771 0.00001 0.00007 -0.00819 -0.00812 2.04959 R6 2.65411 -0.00035 0.00014 -0.00837 -0.00848 2.64564 R7 2.81808 -0.00010 0.00015 -0.03113 -0.03030 2.78777 R8 2.65725 0.00003 -0.00006 0.02302 0.02258 2.67983 R9 2.84247 -0.00001 -0.00018 0.02526 0.02472 2.86720 R10 2.63278 0.00007 0.00019 0.03030 0.03066 2.66344 R11 2.05957 0.00001 0.00008 -0.00900 -0.00892 2.05065 R12 2.05646 0.00001 -0.00001 -0.01384 -0.01385 2.04262 R13 2.09621 0.00004 0.00025 -0.01050 -0.01025 2.08596 R14 3.44878 -0.00023 -0.00014 -0.02186 -0.02167 3.42711 R15 2.09955 0.00004 -0.00047 0.10542 0.10496 2.20451 R16 2.10043 0.00002 0.00009 -0.04040 -0.04032 2.06011 R17 2.69859 -0.00013 0.00012 -0.01683 -0.01754 2.68106 R18 2.09825 0.00005 -0.00018 0.00486 0.00468 2.10293 R19 3.18343 -0.00018 -0.00001 0.10334 0.10315 3.28659 R20 2.77019 0.00004 0.00009 0.05366 0.05374 2.82393 A1 2.09305 -0.00005 -0.00006 0.01466 0.01397 2.10702 A2 2.09570 0.00002 -0.00006 -0.03142 -0.03427 2.06143 A3 2.09443 0.00004 0.00012 0.01696 0.01404 2.10847 A4 2.11016 0.00000 0.00005 -0.00361 -0.00385 2.10630 A5 2.08592 0.00000 -0.00012 -0.01387 -0.01549 2.07043 A6 2.08710 0.00000 0.00007 0.01785 0.01640 2.10350 A7 2.07705 0.00006 0.00006 -0.01821 -0.01856 2.05849 A8 2.04330 -0.00003 0.00024 0.00441 0.00448 2.04779 A9 2.16280 -0.00003 -0.00031 0.01383 0.01410 2.17690 A10 2.08869 0.00005 -0.00012 0.01349 0.01271 2.10140 A11 2.14801 -0.00003 -0.00010 -0.06088 -0.06179 2.08622 A12 2.04634 -0.00002 0.00020 0.04648 0.04655 2.09289 A13 2.10882 -0.00001 0.00011 -0.01623 -0.01605 2.09277 A14 2.08793 0.00001 0.00002 0.01289 0.01249 2.10043 A15 2.08643 0.00000 -0.00014 0.00331 0.00277 2.08921 A16 2.08857 -0.00005 -0.00003 0.00946 0.00776 2.09633 A17 2.09656 0.00003 0.00010 0.01981 0.01612 2.11268 A18 2.09805 0.00001 -0.00007 -0.02932 -0.03280 2.06525 A19 1.91365 0.00000 -0.00090 0.07135 0.07103 1.98468 A20 2.02397 0.00006 -0.00045 0.05560 0.05457 2.07854 A21 1.91565 -0.00004 0.00078 -0.05193 -0.05156 1.86409 A22 1.86783 0.00003 -0.00080 -0.05698 -0.06012 1.80770 A23 1.85176 0.00000 0.00055 -0.05522 -0.05375 1.79801 A24 1.88284 -0.00007 0.00089 0.02688 0.02816 1.91100 A25 1.93763 -0.00003 -0.00029 -0.00807 -0.00812 1.92951 A26 1.97094 0.00003 0.00010 0.01287 0.01092 1.98186 A27 1.96002 -0.00001 0.00041 -0.04937 -0.04865 1.91136 A28 1.89711 0.00003 -0.00025 0.01920 0.01953 1.91664 A29 1.90614 0.00001 -0.00002 0.03574 0.03537 1.94150 A30 1.78529 -0.00003 0.00006 -0.00727 -0.00684 1.77845 A31 2.04286 -0.00008 -0.00088 -0.01771 -0.01921 2.02365 A32 1.73618 -0.00005 -0.00093 -0.08178 -0.08240 1.65378 A33 1.85623 0.00004 0.00124 0.06965 0.07140 1.92762 A34 1.90213 0.00006 -0.00051 0.12923 0.13030 2.03244 D1 0.00190 0.00000 0.00015 0.02645 0.02640 0.02831 D2 3.13858 0.00000 0.00059 0.11372 0.11339 -3.03121 D3 -3.13775 0.00000 -0.00007 -0.09592 -0.09460 3.05083 D4 -0.00107 0.00000 0.00037 -0.00864 -0.00761 -0.00868 D5 0.00288 0.00001 -0.00053 0.04851 0.04801 0.05089 D6 -3.13910 0.00000 -0.00062 -0.09463 -0.09716 3.04692 D7 -3.14065 0.00000 -0.00031 0.17073 0.17223 -2.96842 D8 0.00055 0.00000 -0.00040 0.02759 0.02706 0.02762 D9 -0.00736 -0.00001 0.00080 -0.06573 -0.06404 -0.07140 D10 3.14146 0.00001 0.00198 -0.07076 -0.06809 3.07336 D11 3.13915 -0.00001 0.00036 -0.15298 -0.15259 2.98656 D12 0.00478 0.00000 0.00154 -0.15800 -0.15664 -0.15186 D13 0.00802 0.00002 -0.00135 0.03047 0.02842 0.03644 D14 3.13114 0.00000 -0.00260 -0.02966 -0.03163 3.09951 D15 -3.14132 0.00000 -0.00262 0.03580 0.03274 -3.10858 D16 -0.01820 -0.00001 -0.00386 -0.02433 -0.02730 -0.04551 D17 1.14256 -0.00003 0.00738 0.02874 0.03440 1.17696 D18 -3.02358 0.00006 0.00529 0.04926 0.05591 -2.96767 D19 -0.88501 -0.00001 0.00678 0.08418 0.09090 -0.79411 D20 -1.99141 -0.00001 0.00862 0.02359 0.03019 -1.96122 D21 0.12563 0.00008 0.00653 0.04411 0.05171 0.17733 D22 2.26420 0.00000 0.00802 0.07904 0.08669 2.35089 D23 -0.00338 -0.00001 0.00100 0.04399 0.04380 0.04042 D24 3.13729 -0.00001 0.00048 0.00308 0.00213 3.13942 D25 -3.12756 0.00000 0.00217 0.10177 0.10521 -3.02236 D26 0.01311 0.00000 0.00165 0.06086 0.06353 0.07665 D27 -1.69320 -0.00001 0.00113 0.02299 0.02435 -1.66885 D28 0.44254 0.00003 0.00066 0.05133 0.05183 0.49436 D29 2.45038 0.00001 0.00107 0.01798 0.01875 2.46913 D30 1.43034 -0.00002 -0.00009 -0.03606 -0.03572 1.39462 D31 -2.71711 0.00002 -0.00056 -0.00773 -0.00825 -2.72536 D32 -0.70927 0.00000 -0.00015 -0.04107 -0.04133 -0.75060 D33 -0.00214 0.00000 -0.00005 -0.08398 -0.08321 -0.08535 D34 3.13985 0.00000 0.00005 0.05927 0.05804 -3.08530 D35 3.14037 0.00000 0.00047 -0.04312 -0.04182 3.09855 D36 -0.00083 0.00000 0.00056 0.10014 0.09944 0.09861 D37 -0.53135 -0.00012 -0.00562 -0.04305 -0.04829 -0.57964 D38 1.44300 -0.00006 -0.00616 0.08679 0.08102 1.52402 D39 1.60999 -0.00005 -0.00772 0.04326 0.03443 1.64442 D40 -2.69884 0.00001 -0.00826 0.17310 0.16374 -2.53510 D41 -2.68713 -0.00007 -0.00705 -0.03543 -0.04318 -2.73030 D42 -0.71277 0.00000 -0.00758 0.09441 0.08614 -0.62664 D43 -1.01508 -0.00007 -0.00067 -0.09154 -0.09214 -1.10723 D44 1.14317 -0.00006 -0.00115 -0.07897 -0.08022 1.06296 D45 -3.12551 -0.00005 -0.00125 -0.03436 -0.03526 3.12241 D46 1.00650 0.00007 0.00290 0.05375 0.05443 1.06092 D47 -0.93182 0.00003 0.00209 -0.02786 -0.02572 -0.95754 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.350710 0.001800 NO RMS Displacement 0.066485 0.001200 NO Predicted change in Energy=-7.561205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105508 -0.350397 -0.096111 2 6 0 -1.700334 -0.365561 -0.171658 3 6 0 -0.954310 0.845745 -0.085836 4 6 0 -1.664670 2.049947 -0.012893 5 6 0 -3.082403 2.046002 0.019423 6 6 0 -3.781734 0.822331 0.027315 7 1 0 0.936343 0.380350 -1.041545 8 1 0 -3.634570 -1.281510 -0.251508 9 1 0 -1.200942 -1.306901 -0.373742 10 6 0 0.516863 0.736469 -0.084632 11 6 0 -0.908084 3.356769 0.134939 12 1 0 -3.632047 2.979825 0.077998 13 1 0 -4.861938 0.848670 -0.001419 14 1 0 -0.849190 3.648386 1.183725 15 8 0 0.393256 3.325386 -0.429325 16 16 0 1.509872 2.205782 0.294847 17 8 0 1.715048 2.330462 1.769796 18 1 0 -1.403800 4.144353 -0.475265 19 1 0 0.790776 -0.120810 0.657622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407286 0.000000 3 C 2.461405 1.425194 0.000000 4 C 2.800819 2.420982 1.400012 0.000000 5 C 2.399293 2.786084 2.445501 1.418107 0.000000 6 C 1.359339 2.404767 2.829784 2.447574 1.409431 7 H 4.214783 2.874917 2.168996 3.257444 4.477763 8 H 1.082140 2.141637 3.425851 3.877634 3.383877 9 H 2.149268 1.084597 2.185772 3.407885 3.864768 10 C 3.781928 2.477499 1.475226 2.547440 3.831503 11 C 4.315685 3.818036 2.521135 1.517254 2.541480 12 H 3.376082 3.871104 3.428033 2.177959 1.085157 13 H 2.128796 3.391029 3.908540 3.415511 2.144943 14 H 4.766467 4.321258 3.078576 2.156828 2.985041 15 O 5.085643 4.251188 2.842981 2.456668 3.730738 16 S 5.290429 4.139427 2.840214 3.193228 4.603301 17 O 5.822918 4.764726 3.573965 3.831339 5.114710 18 H 4.821031 4.529838 3.351792 2.160643 2.732307 19 H 3.975155 2.636899 2.128917 3.345294 4.483736 6 7 8 9 10 6 C 0.000000 7 H 4.857783 0.000000 8 H 2.127332 4.927391 0.000000 9 H 3.369712 2.803705 2.436829 0.000000 10 C 4.300911 1.103842 4.618926 2.685106 0.000000 11 C 3.833122 3.693926 5.394136 4.700461 2.990762 12 H 2.163274 5.374089 4.274056 4.948773 4.719379 13 H 1.080907 5.909420 2.471162 4.264739 5.380614 14 H 4.233637 4.338203 5.841413 5.206179 3.457468 15 O 4.889207 3.056630 6.121968 4.899248 2.614686 16 S 5.476003 2.333898 6.238990 4.487144 1.813547 17 O 5.960311 3.508982 6.763906 5.131097 2.723116 18 H 4.116186 4.468182 5.870808 5.455971 3.931311 19 H 4.711120 1.777504 4.664486 2.537216 1.166575 11 12 13 14 15 11 C 0.000000 12 H 2.750510 0.000000 13 H 4.684241 2.461861 0.000000 14 H 1.090166 3.068207 5.034393 0.000000 15 O 1.418755 4.071837 5.825314 2.061537 0.000000 16 S 2.682695 5.204373 6.521463 2.904546 1.739186 17 O 3.256821 5.645819 6.970627 2.942060 2.751934 18 H 1.112821 2.574356 4.800497 1.818192 1.975406 19 H 3.905494 5.432427 5.772989 4.144046 3.635347 16 17 18 19 16 S 0.000000 17 O 1.494362 0.000000 18 H 3.583380 4.249436 0.000000 19 H 2.462060 2.846040 4.928612 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 -3.007577 -0.897185 0.120275 2 6 0 -1.741017 -1.452878 -0.139503 3 6 0 -0.579906 -0.627611 -0.183459 4 6 0 -0.752322 0.755119 -0.047949 5 6 0 -2.043419 1.299271 0.171129 6 6 0 -3.154400 0.441913 0.302106 7 1 0 0.839783 -1.761513 -1.368065 8 1 0 -3.871336 -1.546236 0.059592 9 1 0 -1.676306 -2.508080 -0.381812 10 6 0 0.720522 -1.297732 -0.373504 11 6 0 0.463557 1.662596 -0.034265 12 1 0 -2.175746 2.371009 0.278044 13 1 0 -4.133761 0.885053 0.415411 14 1 0 0.767946 1.879217 0.989885 15 8 0 1.564899 1.145819 -0.764231 16 16 0 2.245496 -0.338480 -0.165557 17 8 0 2.674706 -0.344257 1.265828 18 1 0 0.235995 2.597400 -0.593486 19 1 0 0.736023 -2.214624 0.347582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2332678 0.6888227 0.5788605 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 340.2899596136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 -0.014851 -0.003864 -0.007090 Ang= -1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.659816591697E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-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 0.030004045 -0.029083420 -0.010117563 2 6 0.000206790 0.013609868 -0.002782946 3 6 -0.016650351 -0.019456572 -0.003535753 4 6 -0.008486841 0.006726486 0.007697612 5 6 0.015846744 -0.006536470 0.006131105 6 6 -0.010372529 0.043203633 -0.007165182 7 1 -0.004363009 -0.001379925 -0.004961099 8 1 -0.003000696 -0.005523912 0.004347567 9 1 0.002175118 -0.000431268 0.003889257 10 6 0.015637091 -0.023131126 0.022299889 11 6 -0.012331939 -0.004602340 -0.013337797 12 1 0.000575768 0.000801786 -0.000746302 13 1 -0.005867972 -0.000311772 0.004286245 14 1 -0.000328783 0.003851606 0.007963753 15 8 0.013876688 -0.008997337 0.014149255 16 16 -0.001319061 0.012015078 0.012595012 17 8 -0.013276038 -0.001488973 -0.030548152 18 1 0.000303690 0.002697179 0.002095900 19 1 -0.002628715 0.018037481 -0.012260801 ------------------------------------------------------------------- Cartesian Forces: Max 0.043203633 RMS 0.012918426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038501738 RMS 0.007207918 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 36 32 ITU= 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99665. Iteration 1 RMS(Cart)= 0.11892675 RMS(Int)= 0.01794793 Iteration 2 RMS(Cart)= 0.02148673 RMS(Int)= 0.00066752 Iteration 3 RMS(Cart)= 0.00063772 RMS(Int)= 0.00000734 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65938 -0.00848 -0.02801 0.00000 -0.02801 2.63137 R2 2.56878 0.03850 0.07883 0.00000 0.07882 2.64760 R3 2.04495 0.00560 0.01258 0.00000 0.01258 2.05753 R4 2.69323 -0.01579 -0.02844 0.00000 -0.02844 2.66479 R5 2.04959 0.00065 0.00712 0.00000 0.00712 2.05671 R6 2.64564 0.00896 0.00465 0.00000 0.00466 2.65030 R7 2.78777 0.00592 0.02840 0.00000 0.02840 2.81617 R8 2.67983 -0.01889 -0.01998 0.00000 -0.01998 2.65985 R9 2.86720 -0.00532 -0.02097 0.00000 -0.02096 2.84623 R10 2.66344 -0.00933 -0.03139 0.00000 -0.03140 2.63204 R11 2.05065 0.00036 0.00774 0.00000 0.00774 2.05839 R12 2.04262 0.00574 0.01388 0.00000 0.01388 2.05649 R13 2.08596 0.00309 0.00938 0.00000 0.00938 2.09534 R14 3.42711 0.00020 0.02086 0.00000 0.02086 3.44797 R15 2.20451 -0.02167 -0.10552 0.00000 -0.10552 2.09899 R16 2.06011 0.00867 0.04034 0.00000 0.04034 2.10045 R17 2.68106 0.00152 0.01409 0.00000 0.01410 2.69516 R18 2.10293 0.00062 -0.00135 0.00000 -0.00135 2.10158 R19 3.28659 -0.01729 -0.09175 0.00000 -0.09176 3.19483 R20 2.82393 -0.03210 -0.05492 0.00000 -0.05492 2.76901 A1 2.10702 -0.00455 -0.01388 0.00000 -0.01388 2.09313 A2 2.06143 0.00269 0.03453 0.00000 0.03454 2.09598 A3 2.10847 0.00218 -0.01441 0.00000 -0.01440 2.09407 A4 2.10630 -0.00150 0.00208 0.00000 0.00208 2.10839 A5 2.07043 0.00243 0.01800 0.00000 0.01801 2.08844 A6 2.10350 -0.00083 -0.01718 0.00000 -0.01718 2.08632 A7 2.05849 0.00598 0.02108 0.00000 0.02108 2.07957 A8 2.04779 -0.00153 0.00190 0.00000 0.00189 2.04968 A9 2.17690 -0.00445 -0.02308 0.00000 -0.02307 2.15383 A10 2.10140 0.00248 -0.01289 0.00000 -0.01289 2.08851 A11 2.08622 0.00679 0.07248 0.00000 0.07249 2.15871 A12 2.09289 -0.00931 -0.05716 0.00000 -0.05717 2.03572 A13 2.09277 0.00087 0.01441 0.00000 0.01441 2.10718 A14 2.10043 -0.00137 -0.01238 0.00000 -0.01238 2.08805 A15 2.08921 0.00052 -0.00127 0.00000 -0.00127 2.08794 A16 2.09633 -0.00308 -0.00696 0.00000 -0.00696 2.08937 A17 2.11268 0.00150 -0.01674 0.00000 -0.01673 2.09595 A18 2.06525 0.00213 0.03260 0.00000 0.03261 2.09786 A19 1.98468 -0.00264 -0.06519 0.00000 -0.06519 1.91948 A20 2.07854 -0.00681 -0.08263 0.00000 -0.08262 1.99592 A21 1.86409 0.00438 0.06153 0.00000 0.06153 1.92562 A22 1.80770 0.00471 0.07681 0.00000 0.07682 1.88452 A23 1.79801 0.00070 0.05276 0.00000 0.05276 1.85077 A24 1.91100 0.00056 -0.02966 0.00000 -0.02967 1.88133 A25 1.92951 -0.00101 0.00252 0.00000 0.00251 1.93202 A26 1.98186 -0.00252 0.00817 0.00000 0.00820 1.99005 A27 1.91136 0.00475 0.03908 0.00000 0.03908 1.95044 A28 1.91664 0.00054 -0.02389 0.00000 -0.02389 1.89274 A29 1.94150 -0.00241 -0.03238 0.00000 -0.03237 1.90913 A30 1.77845 0.00074 0.00447 0.00000 0.00446 1.78291 A31 2.02365 0.00198 0.01870 0.00000 0.01872 2.04237 A32 1.65378 0.00992 0.05137 0.00000 0.05138 1.70516 A33 1.92762 -0.00814 -0.06636 0.00000 -0.06635 1.86127 A34 2.03244 -0.00720 -0.11879 0.00000 -0.11879 1.91364 D1 0.02831 -0.00060 -0.02902 0.00000 -0.02902 -0.00072 D2 -3.03121 -0.00196 -0.12062 0.00000 -0.12062 3.13135 D3 3.05083 0.00262 0.09160 0.00000 0.09159 -3.14076 D4 -0.00868 0.00126 0.00000 0.00000 -0.00001 -0.00869 D5 0.05089 -0.00157 -0.04408 0.00000 -0.04408 0.00681 D6 3.04692 0.00308 0.10476 0.00000 0.10476 -3.13150 D7 -2.96842 -0.00489 -0.16791 0.00000 -0.16792 -3.13633 D8 0.02762 -0.00024 -0.01907 0.00000 -0.01907 0.00854 D9 -0.07140 0.00183 0.05685 0.00000 0.05684 -0.01456 D10 3.07336 0.00157 0.06868 0.00000 0.06867 -3.14115 D11 2.98656 0.00336 0.14999 0.00000 0.14999 3.13654 D12 -0.15186 0.00311 0.16182 0.00000 0.16182 0.00996 D13 0.03644 -0.00089 -0.01285 0.00000 -0.01284 0.02360 D14 3.09951 -0.00183 0.04144 0.00000 0.04145 3.14096 D15 -3.10858 -0.00061 -0.02538 0.00000 -0.02537 -3.13395 D16 -0.04551 -0.00154 0.02892 0.00000 0.02892 -0.01658 D17 1.17696 -0.00109 0.13417 0.00000 0.13418 1.31114 D18 -2.96767 -0.00275 0.11917 0.00000 0.11918 -2.84849 D19 -0.79411 -0.00323 0.06964 0.00000 0.06965 -0.72446 D20 -1.96122 -0.00139 0.14646 0.00000 0.14647 -1.81475 D21 0.17733 -0.00305 0.13146 0.00000 0.13147 0.30880 D22 2.35089 -0.00353 0.08193 0.00000 0.08194 2.43283 D23 0.04042 -0.00053 -0.05826 0.00000 -0.05826 -0.01784 D24 3.13942 0.00009 -0.00912 0.00000 -0.00912 3.13030 D25 -3.02236 -0.00032 -0.11451 0.00000 -0.11453 -3.13688 D26 0.07665 0.00030 -0.06538 0.00000 -0.06538 0.01126 D27 -1.66885 0.00060 -0.17924 0.00000 -0.17924 -1.84809 D28 0.49436 -0.00135 -0.20277 0.00000 -0.20276 0.29160 D29 2.46913 0.00109 -0.16668 0.00000 -0.16668 2.30245 D30 1.39462 0.00020 -0.12466 0.00000 -0.12466 1.26996 D31 -2.72536 -0.00174 -0.14819 0.00000 -0.14818 -2.87354 D32 -0.75060 0.00069 -0.11211 0.00000 -0.11210 -0.86270 D33 -0.08535 0.00232 0.08783 0.00000 0.08783 0.00248 D34 -3.08530 -0.00216 -0.05711 0.00000 -0.05711 3.14078 D35 3.09855 0.00176 0.03897 0.00000 0.03896 3.13752 D36 0.09861 -0.00273 -0.10597 0.00000 -0.10597 -0.00736 D37 -0.57964 0.00311 -0.14594 0.00000 -0.14594 -0.72558 D38 1.52402 -0.00270 -0.27331 0.00000 -0.27332 1.25071 D39 1.64442 -0.00127 -0.22738 0.00000 -0.22737 1.41705 D40 -2.53510 -0.00708 -0.35476 0.00000 -0.35475 -2.88985 D41 -2.73030 0.00190 -0.14345 0.00000 -0.14344 -2.87374 D42 -0.62664 -0.00391 -0.27082 0.00000 -0.27082 -0.89745 D43 -1.10723 0.00508 0.19227 0.00000 0.19227 -0.91496 D44 1.06296 0.00232 0.18310 0.00000 0.18311 1.24606 D45 3.12241 0.00018 0.13865 0.00000 0.13865 -3.02212 D46 1.06092 -0.00140 0.01016 0.00000 0.01017 1.07109 D47 -0.95754 0.00460 0.09479 0.00000 0.09479 -0.86275 Item Value Threshold Converged? Maximum Force 0.038502 0.000450 NO RMS Force 0.007208 0.000300 NO Maximum Displacement 0.810843 0.001800 NO RMS Displacement 0.128507 0.001200 NO Predicted change in Energy=-4.224392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071443 -0.356591 -0.111737 2 6 0 -1.680258 -0.383630 -0.164909 3 6 0 -0.931733 0.809541 -0.097372 4 6 0 -1.606718 2.034466 0.006997 5 6 0 -3.012675 2.051795 0.071308 6 6 0 -3.742599 0.867086 0.011166 7 1 0 0.871106 0.478281 -1.201672 8 1 0 -3.637882 -1.284971 -0.164084 9 1 0 -1.163025 -1.337377 -0.250764 10 6 0 0.552609 0.693547 -0.161636 11 6 0 -0.910585 3.367724 0.086658 12 1 0 -3.535993 3.002689 0.163017 13 1 0 -4.829388 0.890534 0.062430 14 1 0 -0.957690 3.774354 1.120046 15 8 0 0.454943 3.335141 -0.323667 16 16 0 1.448703 2.178184 0.405801 17 8 0 1.285968 2.236036 1.860886 18 1 0 -1.350021 4.105006 -0.620516 19 1 0 0.899308 -0.166517 0.449779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392463 0.000000 3 C 2.436889 1.410144 0.000000 4 C 2.806541 2.425314 1.402476 0.000000 5 C 2.416047 2.786113 2.429397 1.407534 0.000000 6 C 1.401050 2.418376 2.813550 2.434088 1.392818 7 H 4.174765 2.885694 2.139963 3.165787 4.379519 8 H 1.088799 2.155158 3.422670 3.895325 3.402984 9 H 2.150193 1.088363 2.164782 3.410664 3.874457 10 C 3.773464 2.479116 1.490254 2.547390 3.822349 11 C 4.310359 3.837752 2.564881 1.506162 2.480059 12 H 3.402361 3.875364 3.414656 2.164232 1.089253 13 H 2.162412 3.404731 3.901770 3.420125 2.156166 14 H 4.801036 4.411580 3.205136 2.165023 2.879240 15 O 5.109716 4.291100 2.890110 2.459987 3.718516 16 S 5.208133 4.083993 2.791566 3.084687 4.475685 17 O 5.440587 4.445783 3.284487 3.441681 4.659921 18 H 4.809158 4.523768 3.362846 2.178715 2.731065 19 H 4.014759 2.660666 2.145874 3.364603 4.513066 6 7 8 9 10 6 C 0.000000 7 H 4.786275 0.000000 8 H 2.161719 4.951426 0.000000 9 H 3.403302 2.887651 2.476929 0.000000 10 C 4.302185 1.108808 4.634086 2.660074 0.000000 11 C 3.778783 3.630854 5.398944 4.723934 3.058400 12 H 2.150941 5.259044 4.301326 4.963705 4.706826 13 H 1.088250 5.853507 2.490747 4.301615 5.390260 14 H 4.175828 4.427073 5.867639 5.296326 3.662661 15 O 4.880858 3.017572 6.174311 4.945256 2.648361 16 S 5.368830 2.409826 6.179932 4.428472 1.824587 17 O 5.530097 3.555429 6.382968 4.819326 2.647202 18 H 4.075240 4.292352 5.873201 5.458133 3.933017 19 H 4.775774 1.773091 4.713158 2.472830 1.110738 11 12 13 14 15 11 C 0.000000 12 H 2.651764 0.000000 13 H 4.636170 2.478747 0.000000 14 H 1.111511 2.856399 4.942167 0.000000 15 O 1.426217 4.034223 5.835180 2.067062 0.000000 16 S 2.661409 5.058256 6.417973 2.974665 1.690631 17 O 3.041948 5.169316 6.514783 2.819445 2.582809 18 H 1.112108 2.570506 4.785942 1.814610 1.984617 19 H 3.987284 5.458755 5.838267 4.407739 3.613487 16 17 18 19 16 S 0.000000 17 O 1.465299 0.000000 18 H 3.549482 4.074167 0.000000 19 H 2.408608 2.813003 4.944787 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 -2.973316 -0.852743 0.106712 2 6 0 -1.733771 -1.442781 -0.126390 3 6 0 -0.565281 -0.658103 -0.212523 4 6 0 -0.665914 0.734249 -0.077734 5 6 0 -1.921202 1.321305 0.168780 6 6 0 -3.068432 0.536708 0.259415 7 1 0 0.778257 -1.682002 -1.526288 8 1 0 -3.868024 -1.469784 0.171845 9 1 0 -1.663575 -2.523454 -0.234800 10 6 0 0.720995 -1.367172 -0.464658 11 6 0 0.513518 1.668071 -0.151505 12 1 0 -1.997245 2.401783 0.283914 13 1 0 -4.034476 0.999662 0.451038 14 1 0 0.778079 2.047376 0.859233 15 8 0 1.678286 1.087310 -0.734706 16 16 0 2.209801 -0.381745 -0.088485 17 8 0 2.287062 -0.278606 1.371136 18 1 0 0.316596 2.528033 -0.828609 19 1 0 0.771201 -2.300520 0.135409 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1714164 0.7318040 0.6108281 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 342.9789833374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 -0.000044 -0.000034 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.012728 0.011515 0.010221 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779201659818E-01 A.U. after 10 cycles NFock= 9 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 -0.000211297 0.000162127 -0.000107265 2 6 -0.000193906 0.000223704 0.000635883 3 6 0.000234006 -0.000767916 -0.000621699 4 6 -0.000798636 0.001703079 0.000488086 5 6 0.000518687 -0.000549285 -0.000898588 6 6 0.000072526 -0.000193948 0.000254432 7 1 -0.000132493 0.000625431 0.000020587 8 1 -0.000020812 0.000003884 0.000095840 9 1 -0.000020220 -0.000242568 -0.000171738 10 6 0.001274548 -0.000437367 0.000792017 11 6 -0.001033638 -0.000301074 -0.000676109 12 1 -0.000145923 0.000139646 0.000214845 13 1 0.000005514 -0.000020979 -0.000121534 14 1 0.000260629 -0.000034861 -0.000025302 15 8 0.001320247 -0.000629166 0.001156374 16 16 -0.001489307 -0.000270955 -0.000784415 17 8 0.000401170 0.000752283 -0.000213117 18 1 0.000152580 -0.000171205 0.000412269 19 1 -0.000193674 0.000009170 -0.000450567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703079 RMS 0.000580755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270835 RMS 0.000299252 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 37 ITU= 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00087 0.01145 0.01344 0.01483 Eigenvalues --- 0.01638 0.01813 0.02094 0.02558 0.02786 Eigenvalues --- 0.03086 0.04343 0.05288 0.06399 0.07063 Eigenvalues --- 0.07889 0.09642 0.11727 0.11971 0.12614 Eigenvalues --- 0.13696 0.15684 0.15961 0.16000 0.16074 Eigenvalues --- 0.18798 0.20553 0.21460 0.21992 0.22575 Eigenvalues --- 0.24215 0.24580 0.31210 0.31608 0.33351 Eigenvalues --- 0.33683 0.33726 0.34588 0.36733 0.37074 Eigenvalues --- 0.37388 0.38646 0.41312 0.45459 0.47645 Eigenvalues --- 0.48019 0.48400 0.50147 0.51220 0.57319 Eigenvalues --- 0.73555 RFO step: Lambda=-1.84698996D-04 EMin= 1.11279645D-04 Quartic linear search produced a step of -0.00538. Iteration 1 RMS(Cart)= 0.03871900 RMS(Int)= 0.00084986 Iteration 2 RMS(Cart)= 0.00093042 RMS(Int)= 0.00018066 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 0.00004 0.00000 0.00332 0.00336 2.63474 R2 2.64760 -0.00032 0.00000 -0.00112 -0.00104 2.64657 R3 2.05753 0.00000 0.00000 0.00064 0.00064 2.05817 R4 2.66479 0.00021 0.00000 -0.00238 -0.00243 2.66236 R5 2.05671 0.00022 0.00000 0.00199 0.00199 2.05870 R6 2.65030 0.00107 0.00000 0.00441 0.00430 2.65460 R7 2.81617 0.00058 0.00000 0.00477 0.00483 2.82100 R8 2.65985 -0.00029 0.00000 -0.00368 -0.00372 2.65613 R9 2.84623 -0.00038 0.00000 -0.00416 -0.00424 2.84200 R10 2.63204 0.00001 0.00000 0.00292 0.00296 2.63500 R11 2.05839 0.00021 0.00000 0.00235 0.00235 2.06074 R12 2.05649 -0.00001 0.00000 0.00060 0.00060 2.05709 R13 2.09534 -0.00018 0.00000 0.00359 0.00359 2.09893 R14 3.44797 -0.00042 0.00000 -0.01028 -0.01022 3.43775 R15 2.09899 -0.00032 0.00000 -0.01049 -0.01049 2.08850 R16 2.10045 -0.00005 0.00000 0.00068 0.00068 2.10113 R17 2.69516 0.00047 0.00000 0.00060 0.00054 2.69570 R18 2.10158 -0.00044 0.00000 -0.00472 -0.00472 2.09686 R19 3.19483 -0.00127 0.00000 0.00546 0.00547 3.20030 R20 2.76901 -0.00023 0.00000 -0.00242 -0.00242 2.76660 A1 2.09313 0.00003 0.00000 -0.00141 -0.00140 2.09174 A2 2.09598 0.00001 0.00000 0.00005 0.00004 2.09602 A3 2.09407 -0.00004 0.00000 0.00136 0.00136 2.09543 A4 2.10839 0.00009 0.00000 0.00127 0.00113 2.10952 A5 2.08844 -0.00018 0.00000 -0.00295 -0.00292 2.08552 A6 2.08632 0.00009 0.00000 0.00179 0.00182 2.08814 A7 2.07957 -0.00021 0.00000 0.00075 0.00076 2.08033 A8 2.04968 0.00030 0.00000 0.00550 0.00587 2.05554 A9 2.15383 -0.00009 0.00000 -0.00635 -0.00675 2.14708 A10 2.08851 -0.00025 0.00000 -0.00251 -0.00252 2.08598 A11 2.15871 -0.00024 0.00000 -0.00526 -0.00590 2.15282 A12 2.03572 0.00049 0.00000 0.00724 0.00760 2.04332 A13 2.10718 0.00025 0.00000 0.00325 0.00308 2.11026 A14 2.08805 -0.00006 0.00000 0.00010 0.00011 2.08816 A15 2.08794 -0.00019 0.00000 -0.00325 -0.00324 2.08470 A16 2.08937 0.00009 0.00000 -0.00086 -0.00086 2.08851 A17 2.09595 -0.00008 0.00000 0.00099 0.00097 2.09692 A18 2.09786 -0.00001 0.00000 -0.00010 -0.00012 2.09774 A19 1.91948 -0.00008 0.00000 -0.01703 -0.01720 1.90228 A20 1.99592 -0.00004 0.00000 -0.00645 -0.00713 1.98878 A21 1.92562 0.00001 0.00000 0.01237 0.01245 1.93807 A22 1.88452 -0.00032 0.00000 -0.01631 -0.01652 1.86800 A23 1.85077 0.00010 0.00000 0.00760 0.00772 1.85849 A24 1.88133 0.00035 0.00000 0.02098 0.02113 1.90246 A25 1.93202 0.00016 0.00000 -0.00096 -0.00090 1.93112 A26 1.99005 -0.00009 0.00000 -0.00807 -0.00879 1.98126 A27 1.95044 0.00008 0.00000 0.01055 0.01080 1.96124 A28 1.89274 -0.00019 0.00000 -0.00055 -0.00035 1.89240 A29 1.90913 -0.00005 0.00000 -0.00031 -0.00037 1.90875 A30 1.78291 0.00006 0.00000 -0.00064 -0.00039 1.78252 A31 2.04237 0.00045 0.00000 -0.02410 -0.02469 2.01768 A32 1.70516 0.00020 0.00000 -0.01466 -0.01525 1.68992 A33 1.86127 0.00109 0.00000 0.01688 0.01681 1.87808 A34 1.91364 -0.00042 0.00000 -0.01176 -0.01152 1.90213 D1 -0.00072 0.00000 0.00000 0.00528 0.00528 0.00456 D2 3.13135 0.00011 0.00000 0.01869 0.01871 -3.13312 D3 -3.14076 0.00000 0.00000 0.00455 0.00453 -3.13623 D4 -0.00869 0.00011 0.00000 0.01796 0.01796 0.00927 D5 0.00681 -0.00001 0.00000 -0.00725 -0.00730 -0.00049 D6 -3.13150 -0.00005 0.00000 -0.01522 -0.01523 3.13645 D7 -3.13633 -0.00001 0.00000 -0.00652 -0.00655 3.14030 D8 0.00854 -0.00005 0.00000 -0.01449 -0.01449 -0.00594 D9 -0.01456 0.00010 0.00000 0.01142 0.01147 -0.00309 D10 -3.14115 0.00006 0.00000 0.01850 0.01859 -3.12256 D11 3.13654 -0.00001 0.00000 -0.00195 -0.00196 3.13459 D12 0.00996 -0.00005 0.00000 0.00513 0.00516 0.01512 D13 0.02360 -0.00019 0.00000 -0.02597 -0.02600 -0.00240 D14 3.14096 -0.00010 0.00000 -0.05289 -0.05284 3.08813 D15 -3.13395 -0.00015 0.00000 -0.03339 -0.03339 3.11585 D16 -0.01658 -0.00006 0.00000 -0.06031 -0.06023 -0.07681 D17 1.31114 0.00034 0.00000 0.08667 0.08658 1.39772 D18 -2.84849 -0.00017 0.00000 0.04795 0.04793 -2.80056 D19 -0.72446 0.00026 0.00000 0.08024 0.08021 -0.64425 D20 -1.81475 0.00030 0.00000 0.09401 0.09392 -1.72083 D21 0.30880 -0.00021 0.00000 0.05529 0.05526 0.36406 D22 2.43283 0.00022 0.00000 0.08758 0.08755 2.52038 D23 -0.01784 0.00017 0.00000 0.02433 0.02434 0.00649 D24 3.13030 -0.00001 0.00000 0.00515 0.00510 3.13541 D25 -3.13688 0.00010 0.00000 0.04955 0.04969 -3.08719 D26 0.01126 -0.00008 0.00000 0.03038 0.03046 0.04172 D27 -1.84809 0.00012 0.00000 0.06872 0.06886 -1.77922 D28 0.29160 -0.00007 0.00000 0.06133 0.06134 0.35294 D29 2.30245 0.00001 0.00000 0.06244 0.06239 2.36484 D30 1.26996 0.00019 0.00000 0.04243 0.04251 1.31246 D31 -2.87354 0.00001 0.00000 0.03504 0.03498 -2.83856 D32 -0.86270 0.00009 0.00000 0.03615 0.03604 -0.82666 D33 0.00248 -0.00007 0.00000 -0.00753 -0.00753 -0.00505 D34 3.14078 -0.00003 0.00000 0.00044 0.00042 3.14120 D35 3.13752 0.00011 0.00000 0.01165 0.01168 -3.13399 D36 -0.00736 0.00015 0.00000 0.01962 0.01962 0.01226 D37 -0.72558 0.00023 0.00000 -0.04777 -0.04770 -0.77328 D38 1.25071 0.00015 0.00000 -0.06143 -0.06155 1.18916 D39 1.41705 -0.00015 0.00000 -0.08628 -0.08613 1.33092 D40 -2.88985 -0.00022 -0.00001 -0.09995 -0.09998 -2.98983 D41 -2.87374 -0.00002 0.00000 -0.07508 -0.07503 -2.94877 D42 -0.89745 -0.00009 0.00000 -0.08874 -0.08888 -0.98633 D43 -0.91496 -0.00008 0.00000 -0.05809 -0.05785 -0.97281 D44 1.24606 -0.00008 0.00000 -0.06540 -0.06536 1.18070 D45 -3.02212 -0.00018 0.00000 -0.06628 -0.06611 -3.08823 D46 1.07109 0.00006 0.00000 0.05068 0.05045 1.12155 D47 -0.86275 -0.00111 0.00000 0.04179 0.04166 -0.82109 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.146827 0.001800 NO RMS Displacement 0.038828 0.001200 NO Predicted change in Energy=-1.012487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072041 -0.359807 -0.080943 2 6 0 -1.678941 -0.387351 -0.130193 3 6 0 -0.930687 0.805849 -0.094437 4 6 0 -1.605108 2.035342 -0.011759 5 6 0 -3.009919 2.053133 0.030737 6 6 0 -3.742528 0.867119 -0.000289 7 1 0 0.850077 0.554689 -1.237751 8 1 0 -3.637813 -1.290168 -0.104366 9 1 0 -1.163615 -1.344572 -0.200895 10 6 0 0.555929 0.697402 -0.176253 11 6 0 -0.900136 3.359158 0.099135 12 1 0 -3.535367 3.006118 0.100775 13 1 0 -4.830223 0.894495 0.033590 14 1 0 -0.922033 3.728340 1.147696 15 8 0 0.457603 3.319293 -0.336593 16 16 0 1.438067 2.169286 0.427741 17 8 0 1.227073 2.249470 1.874257 18 1 0 -1.337545 4.127980 -0.570806 19 1 0 0.919835 -0.190480 0.372081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394243 0.000000 3 C 2.438100 1.408861 0.000000 4 C 2.809523 2.426710 1.404753 0.000000 5 C 2.416322 2.784486 2.427877 1.405565 0.000000 6 C 1.400502 2.418463 2.814084 2.435865 1.394384 7 H 4.190170 2.917200 2.131050 3.118225 4.330585 8 H 1.089136 2.157064 3.423728 3.898651 3.404433 9 H 2.150869 1.089417 2.165617 3.413870 3.873872 10 C 3.780072 2.484644 1.492811 2.547003 3.820487 11 C 4.310488 3.833466 2.560819 1.503919 2.482250 12 H 3.402521 3.874958 3.415208 2.163555 1.090497 13 H 2.162774 3.405955 3.902643 3.421250 2.157767 14 H 4.779649 4.375480 3.175519 2.162677 2.900549 15 O 5.104853 4.283297 2.881561 2.451291 3.709690 16 S 5.195782 4.069819 2.782558 3.077664 4.467178 17 O 5.395694 4.406309 3.258178 3.409422 4.624847 18 H 4.836185 4.549606 3.380683 2.182489 2.731974 19 H 4.021067 2.654181 2.152846 3.387766 4.537982 6 7 8 9 10 6 C 0.000000 7 H 4.766650 0.000000 8 H 2.162334 4.982892 0.000000 9 H 3.403323 2.955879 2.476677 0.000000 10 C 4.305404 1.110706 4.641452 2.669662 0.000000 11 C 3.781447 3.565888 5.399308 4.720648 3.046459 12 H 2.151383 5.199354 4.302401 4.964344 4.705913 13 H 1.088566 5.830744 2.492715 4.302605 5.393840 14 H 4.178474 4.347735 5.841964 5.254664 3.622679 15 O 4.875178 2.934137 6.170372 4.939474 2.628629 16 S 5.358863 2.393016 6.165673 4.417141 1.819181 17 O 5.488329 3.563566 6.333333 4.789445 2.657808 18 H 4.091778 4.242513 5.904670 5.487797 3.938246 19 H 4.795290 1.775304 4.712587 2.449693 1.105185 11 12 13 14 15 11 C 0.000000 12 H 2.658774 0.000000 13 H 4.639444 2.477926 0.000000 14 H 1.111870 2.906400 4.954377 0.000000 15 O 1.426500 4.029042 5.829046 2.067324 0.000000 16 S 2.644045 5.053933 6.408736 2.918743 1.693527 17 O 2.984541 5.137955 6.474167 2.708063 2.573803 18 H 1.109610 2.557346 4.797866 1.812625 1.982772 19 H 3.998341 5.490053 5.861306 4.399001 3.610317 16 17 18 19 16 S 0.000000 17 O 1.464020 0.000000 18 H 3.540847 4.010535 0.000000 19 H 2.416642 2.881715 4.963255 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 -2.967614 -0.849759 0.128700 2 6 0 -1.727522 -1.442167 -0.106114 3 6 0 -0.561929 -0.658808 -0.218506 4 6 0 -0.659905 0.737050 -0.094763 5 6 0 -1.915473 1.325458 0.135322 6 6 0 -3.063361 0.542190 0.250012 7 1 0 0.785552 -1.592885 -1.579817 8 1 0 -3.859885 -1.467843 0.218375 9 1 0 -1.660922 -2.524818 -0.207415 10 6 0 0.725222 -1.362598 -0.494922 11 6 0 0.530106 1.655881 -0.132121 12 1 0 -1.993028 2.408384 0.237494 13 1 0 -4.029840 1.010170 0.428586 14 1 0 0.805881 1.982104 0.894418 15 8 0 1.679618 1.073916 -0.744364 16 16 0 2.203839 -0.390133 -0.073705 17 8 0 2.246632 -0.258081 1.383720 18 1 0 0.354522 2.548700 -0.767163 19 1 0 0.769166 -2.331835 0.034305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1731485 0.7360163 0.6153181 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 343.4056100804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000881 0.001310 0.000889 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778164728476E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288269 0.000738678 0.000046824 2 6 -0.000342653 -0.000149370 -0.000655612 3 6 0.000539967 -0.001087770 0.000209778 4 6 -0.001217194 -0.000790025 0.001363131 5 6 -0.000856279 -0.000008924 0.000848180 6 6 0.000659601 -0.000265145 -0.000858979 7 1 0.000358915 -0.000605526 0.000072032 8 1 0.000166863 0.000244467 0.000034876 9 1 -0.000108415 0.000292777 0.000389880 10 6 -0.001919995 0.000546170 -0.001968536 11 6 -0.000524154 0.001098751 -0.001624768 12 1 0.000151003 -0.000252293 -0.000275690 13 1 0.000277989 0.000001051 0.000191869 14 1 -0.000310592 0.000121226 0.000256215 15 8 0.001561027 0.000191362 0.001364723 16 16 0.001457444 0.000215212 -0.001026121 17 8 0.000157631 0.000325901 0.001151746 18 1 -0.000659991 0.000251915 -0.000204709 19 1 0.000320566 -0.000868456 0.000685160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001968536 RMS 0.000767055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001758456 RMS 0.000441478 Search for a local minimum. Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 DE= 1.04D-04 DEPred=-1.01D-04 R=-1.02D+00 Trust test=-1.02D+00 RLast= 3.52D-01 DXMaxT set to 6.00D-01 ITU= -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00382 0.01108 0.01290 0.01467 Eigenvalues --- 0.01664 0.01791 0.02046 0.02513 0.02837 Eigenvalues --- 0.03088 0.04064 0.05089 0.06543 0.07126 Eigenvalues --- 0.07888 0.09592 0.11701 0.11891 0.12589 Eigenvalues --- 0.13777 0.15664 0.15968 0.16000 0.16096 Eigenvalues --- 0.18172 0.20581 0.21332 0.21990 0.22534 Eigenvalues --- 0.24180 0.24537 0.31071 0.32236 0.33349 Eigenvalues --- 0.33683 0.33725 0.34485 0.36732 0.37093 Eigenvalues --- 0.37355 0.38771 0.41041 0.45203 0.47566 Eigenvalues --- 0.47669 0.48571 0.50189 0.51109 0.57459 Eigenvalues --- 0.73558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-5.48010826D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31659 0.68341 Iteration 1 RMS(Cart)= 0.03268826 RMS(Int)= 0.00094920 Iteration 2 RMS(Cart)= 0.00111523 RMS(Int)= 0.00019225 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00019225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63474 -0.00072 -0.00230 -0.00016 -0.00242 2.63232 R2 2.64657 -0.00073 0.00071 -0.00218 -0.00143 2.64514 R3 2.05817 -0.00030 -0.00044 -0.00020 -0.00064 2.05753 R4 2.66236 -0.00053 0.00166 -0.00023 0.00142 2.66378 R5 2.05870 -0.00033 -0.00136 0.00058 -0.00078 2.05792 R6 2.65460 0.00081 -0.00294 0.00151 -0.00147 2.65313 R7 2.82100 -0.00014 -0.00330 -0.00041 -0.00347 2.81754 R8 2.65613 0.00004 0.00254 -0.00052 0.00198 2.65811 R9 2.84200 0.00126 0.00290 -0.00037 0.00229 2.84429 R10 2.63500 -0.00068 -0.00202 -0.00024 -0.00225 2.63275 R11 2.06074 -0.00031 -0.00161 0.00069 -0.00091 2.05983 R12 2.05709 -0.00027 -0.00041 -0.00019 -0.00060 2.05650 R13 2.09893 0.00010 -0.00245 -0.00082 -0.00327 2.09566 R14 3.43775 0.00159 0.00698 0.00185 0.00905 3.44680 R15 2.08850 0.00114 0.00717 -0.00241 0.00476 2.09326 R16 2.10113 0.00029 -0.00046 0.00009 -0.00038 2.10075 R17 2.69570 0.00176 -0.00037 0.00151 0.00090 2.69659 R18 2.09686 0.00056 0.00323 -0.00045 0.00278 2.09963 R19 3.20030 0.00040 -0.00374 -0.00313 -0.00690 3.19340 R20 2.76660 0.00113 0.00165 -0.00132 0.00033 2.76693 A1 2.09174 0.00041 0.00095 -0.00015 0.00084 2.09258 A2 2.09602 -0.00022 -0.00003 0.00045 0.00040 2.09642 A3 2.09543 -0.00019 -0.00093 -0.00030 -0.00125 2.09418 A4 2.10952 -0.00012 -0.00077 0.00028 -0.00051 2.10902 A5 2.08552 0.00010 0.00200 -0.00091 0.00111 2.08662 A6 2.08814 0.00002 -0.00124 0.00062 -0.00060 2.08754 A7 2.08033 -0.00021 -0.00052 0.00018 -0.00036 2.07998 A8 2.05554 -0.00013 -0.00401 0.00305 -0.00080 2.05474 A9 2.14708 0.00034 0.00461 -0.00327 0.00121 2.14830 A10 2.08598 0.00003 0.00173 -0.00165 0.00027 2.08626 A11 2.15282 -0.00019 0.00403 0.00279 0.00619 2.15901 A12 2.04332 0.00018 -0.00519 -0.00095 -0.00572 2.03760 A13 2.11026 -0.00037 -0.00211 0.00113 -0.00104 2.10922 A14 2.08816 0.00018 -0.00007 -0.00007 -0.00008 2.08808 A15 2.08470 0.00020 0.00222 -0.00111 0.00118 2.08587 A16 2.08851 0.00027 0.00059 0.00020 0.00080 2.08931 A17 2.09692 -0.00012 -0.00066 -0.00047 -0.00113 2.09579 A18 2.09774 -0.00015 0.00008 0.00026 0.00034 2.09809 A19 1.90228 0.00005 0.01176 -0.00135 0.01056 1.91284 A20 1.98878 0.00041 0.00487 -0.00724 -0.00213 1.98665 A21 1.93807 -0.00014 -0.00851 0.00517 -0.00339 1.93469 A22 1.86800 0.00007 0.01129 -0.00444 0.00699 1.87499 A23 1.85849 -0.00016 -0.00527 0.00268 -0.00266 1.85582 A24 1.90246 -0.00025 -0.01444 0.00541 -0.00906 1.89340 A25 1.93112 -0.00029 0.00062 -0.00206 -0.00123 1.92990 A26 1.98126 -0.00030 0.00601 0.01098 0.01593 1.99719 A27 1.96124 -0.00007 -0.00738 -0.00171 -0.00882 1.95242 A28 1.89240 0.00004 0.00024 -0.00723 -0.00667 1.88572 A29 1.90875 -0.00005 0.00026 0.00011 0.00029 1.90904 A30 1.78252 0.00075 0.00027 -0.00034 0.00030 1.78282 A31 2.01768 0.00085 0.01687 0.01448 0.03042 2.04811 A32 1.68992 -0.00043 0.01042 -0.00368 0.00654 1.69646 A33 1.87808 0.00036 -0.01149 0.00955 -0.00207 1.87601 A34 1.90213 -0.00013 0.00787 0.00207 0.00992 1.91204 D1 0.00456 0.00003 -0.00361 -0.00023 -0.00384 0.00072 D2 -3.13312 -0.00005 -0.01279 0.00285 -0.00993 3.14013 D3 -3.13623 0.00001 -0.00309 0.00179 -0.00130 -3.13753 D4 0.00927 -0.00006 -0.01228 0.00488 -0.00739 0.00188 D5 -0.00049 -0.00016 0.00499 -0.00480 0.00020 -0.00029 D6 3.13645 0.00003 0.01041 -0.00557 0.00486 3.14131 D7 3.14030 -0.00015 0.00448 -0.00682 -0.00234 3.13796 D8 -0.00594 0.00005 0.00990 -0.00759 0.00232 -0.00362 D9 -0.00309 0.00010 -0.00784 0.00809 0.00024 -0.00284 D10 -3.12256 0.00030 -0.01270 0.01015 -0.00255 -3.12511 D11 3.13459 0.00017 0.00134 0.00500 0.00634 3.14093 D12 0.01512 0.00038 -0.00353 0.00706 0.00354 0.01866 D13 -0.00240 -0.00008 0.01777 -0.01084 0.00691 0.00451 D14 3.08813 0.00019 0.03611 -0.00626 0.02985 3.11798 D15 3.11585 -0.00030 0.02282 -0.01294 0.00984 3.12569 D16 -0.07681 -0.00003 0.04116 -0.00835 0.03278 -0.04403 D17 1.39772 -0.00037 -0.05917 0.06306 0.00393 1.40165 D18 -2.80056 0.00001 -0.03276 0.05179 0.01896 -2.78160 D19 -0.64425 -0.00012 -0.05482 0.05760 0.00275 -0.64150 D20 -1.72083 -0.00015 -0.06418 0.06516 0.00104 -1.71980 D21 0.36406 0.00023 -0.03777 0.05390 0.01607 0.38014 D22 2.52038 0.00010 -0.05983 0.05970 -0.00014 2.52023 D23 0.00649 -0.00006 -0.01663 0.00597 -0.01066 -0.00417 D24 3.13541 0.00019 -0.00349 0.00128 -0.00220 3.13320 D25 -3.08719 -0.00030 -0.03396 0.00156 -0.03237 -3.11956 D26 0.04172 -0.00006 -0.02081 -0.00313 -0.02390 0.01781 D27 -1.77922 -0.00037 -0.04706 -0.04810 -0.09505 -1.87428 D28 0.35294 -0.00075 -0.04192 -0.05120 -0.09321 0.25973 D29 2.36484 -0.00004 -0.04264 -0.04554 -0.08834 2.27650 D30 1.31246 -0.00010 -0.02905 -0.04364 -0.07255 1.23991 D31 -2.83856 -0.00049 -0.02391 -0.04675 -0.07071 -2.90927 D32 -0.82666 0.00022 -0.02463 -0.04108 -0.06584 -0.89250 D33 -0.00505 0.00018 0.00515 0.00192 0.00708 0.00203 D34 3.14120 -0.00002 -0.00028 0.00270 0.00242 -3.13957 D35 -3.13399 -0.00006 -0.00798 0.00659 -0.00136 -3.13535 D36 0.01226 -0.00026 -0.01341 0.00737 -0.00602 0.00624 D37 -0.77328 0.00016 0.03260 -0.03987 -0.00723 -0.78051 D38 1.18916 -0.00006 0.04206 -0.03658 0.00553 1.19469 D39 1.33092 0.00052 0.05886 -0.04913 0.00966 1.34058 D40 -2.98983 0.00030 0.06833 -0.04584 0.02243 -2.96741 D41 -2.94877 0.00024 0.05127 -0.04561 0.00566 -2.94311 D42 -0.98633 0.00003 0.06074 -0.04233 0.01842 -0.96791 D43 -0.97281 0.00057 0.03953 0.05521 0.09492 -0.87789 D44 1.18070 0.00001 0.04467 0.05472 0.09930 1.28000 D45 -3.08823 0.00032 0.04518 0.05183 0.09713 -2.99109 D46 1.12155 -0.00051 -0.03448 -0.01167 -0.04651 1.07504 D47 -0.82109 -0.00069 -0.02847 -0.02109 -0.04968 -0.87077 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.155206 0.001800 NO RMS Displacement 0.032711 0.001200 NO Predicted change in Energy=-1.808338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.069319 -0.358106 -0.083190 2 6 0 -1.677789 -0.385688 -0.140034 3 6 0 -0.929141 0.807987 -0.099232 4 6 0 -1.603354 2.035752 -0.003453 5 6 0 -3.008637 2.052349 0.055398 6 6 0 -3.739422 0.866898 0.014883 7 1 0 0.857031 0.566651 -1.245252 8 1 0 -3.635782 -1.287507 -0.111777 9 1 0 -1.162093 -1.341920 -0.214909 10 6 0 0.555303 0.699158 -0.186369 11 6 0 -0.906267 3.367310 0.076842 12 1 0 -3.533493 3.004128 0.137705 13 1 0 -4.826480 0.891950 0.059225 14 1 0 -0.984582 3.788041 1.102834 15 8 0 0.474232 3.333405 -0.282786 16 16 0 1.440093 2.159439 0.455178 17 8 0 1.235111 2.196484 1.904479 18 1 0 -1.320169 4.095734 -0.652937 19 1 0 0.917387 -0.196769 0.355125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392963 0.000000 3 C 2.437293 1.409610 0.000000 4 C 2.808196 2.426431 1.403974 0.000000 5 C 2.415198 2.784489 2.428303 1.406613 0.000000 6 C 1.399746 2.417292 2.813215 2.435025 1.393192 7 H 4.197832 2.924683 2.135887 3.123109 4.340781 8 H 1.088800 2.155878 3.423034 3.896992 3.402337 9 H 2.150059 1.089004 2.165583 3.412930 3.873481 10 C 3.777080 2.483091 1.490976 2.545533 3.819849 11 C 4.310815 3.837613 2.565474 1.505132 2.479827 12 H 3.401304 3.874485 3.414942 2.164051 1.090014 13 H 2.161143 3.403868 3.901463 3.420637 2.156639 14 H 4.789918 4.409680 3.213838 2.162699 2.864707 15 O 5.120922 4.299212 2.894975 2.465419 3.726372 16 S 5.192559 4.068555 2.783354 3.080293 4.467940 17 O 5.385618 4.396889 3.259872 3.423875 4.631336 18 H 4.818799 4.524833 3.356899 2.178428 2.743736 19 H 4.013972 2.648738 2.150730 3.386275 4.534538 6 7 8 9 10 6 C 0.000000 7 H 4.775508 0.000000 8 H 2.160612 4.990796 0.000000 9 H 3.402104 2.963294 2.476436 0.000000 10 C 4.302709 1.108977 4.638706 2.667632 0.000000 11 C 3.779242 3.563823 5.399366 4.725189 3.053604 12 H 2.150639 5.208701 4.300098 4.963468 4.704908 13 H 1.088250 5.840358 2.489385 4.300356 5.390832 14 H 4.160031 4.391173 5.853659 5.299477 3.684358 15 O 4.891538 2.954285 6.186621 4.953870 2.637257 16 S 5.356482 2.401748 6.161768 4.413604 1.823968 17 O 5.484921 3.566525 6.318946 4.770608 2.660033 18 H 4.089518 4.188731 5.885083 5.457558 3.907916 19 H 4.788843 1.774164 4.705215 2.441423 1.107703 11 12 13 14 15 11 C 0.000000 12 H 2.652908 0.000000 13 H 4.636355 2.477755 0.000000 14 H 1.111670 2.836008 4.923072 0.000000 15 O 1.426975 4.043154 5.845957 2.062711 0.000000 16 S 2.665988 5.054784 6.405720 2.991797 1.689874 17 O 3.049031 5.149113 6.469131 2.846529 2.579856 18 H 1.111078 2.591432 4.802669 1.813843 1.984448 19 H 4.013205 5.486652 5.853621 4.478311 3.614616 16 17 18 19 16 S 0.000000 17 O 1.464194 0.000000 18 H 3.549113 4.083746 0.000000 19 H 2.415564 2.868642 4.944536 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 -2.963193 -0.856607 0.124682 2 6 0 -1.724141 -1.442814 -0.123228 3 6 0 -0.560881 -0.654374 -0.233636 4 6 0 -0.662651 0.738917 -0.093898 5 6 0 -1.918276 1.320592 0.158338 6 6 0 -3.062032 0.532451 0.266230 7 1 0 0.793645 -1.573609 -1.605599 8 1 0 -3.853595 -1.477195 0.211518 9 1 0 -1.653424 -2.524158 -0.231035 10 6 0 0.725162 -1.351809 -0.521189 11 6 0 0.515119 1.673493 -0.163521 12 1 0 -1.998007 2.401414 0.274942 13 1 0 -4.028573 0.993600 0.459695 14 1 0 0.759982 2.069302 0.846027 15 8 0 1.698470 1.092044 -0.709281 16 16 0 2.204517 -0.386607 -0.066488 17 8 0 2.240768 -0.299037 1.394635 18 1 0 0.329994 2.521538 -0.857093 19 1 0 0.769155 -2.328330 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568368 0.7354542 0.6144437 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 343.1163418991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004337 0.000534 -0.000603 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779991131280E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000133065 -0.000345126 0.000076078 2 6 0.000321197 0.000078696 -0.000033557 3 6 0.000149496 -0.000813105 -0.000070261 4 6 -0.000345275 0.000241253 -0.000002967 5 6 -0.000009238 0.000287496 0.000200754 6 6 -0.000251702 0.000274735 -0.000161187 7 1 0.000124245 -0.000071754 -0.000190945 8 1 0.000052866 -0.000055479 -0.000060967 9 1 -0.000015526 0.000091632 0.000072009 10 6 -0.000128954 0.000680912 0.000279668 11 6 -0.000098112 0.000114884 -0.000300320 12 1 0.000036701 -0.000057049 -0.000100151 13 1 -0.000023010 0.000075841 0.000091441 14 1 0.000013090 0.000023008 0.000094547 15 8 0.000570931 -0.000374949 0.000489063 16 16 -0.000680542 0.000057262 -0.000525793 17 8 0.000130954 0.000050900 0.000074351 18 1 -0.000065438 0.000029695 0.000039084 19 1 0.000085252 -0.000288850 0.000029153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813105 RMS 0.000257171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582625 RMS 0.000128017 Search for a local minimum. Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 DE= -1.83D-04 DEPred=-1.81D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 1.0085D+00 8.5364D-01 Trust test= 1.01D+00 RLast= 2.85D-01 DXMaxT set to 8.54D-01 ITU= 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00383 0.00889 0.01314 0.01477 Eigenvalues --- 0.01670 0.01787 0.02025 0.02539 0.02834 Eigenvalues --- 0.03087 0.04034 0.04986 0.06468 0.07121 Eigenvalues --- 0.07883 0.09670 0.11721 0.12004 0.12669 Eigenvalues --- 0.13800 0.15736 0.15967 0.16000 0.16090 Eigenvalues --- 0.18628 0.20682 0.21420 0.21991 0.22586 Eigenvalues --- 0.24182 0.24578 0.30893 0.32186 0.33351 Eigenvalues --- 0.33683 0.33726 0.34413 0.36767 0.37097 Eigenvalues --- 0.37383 0.38742 0.41037 0.44869 0.47236 Eigenvalues --- 0.47671 0.49740 0.49970 0.51215 0.57507 Eigenvalues --- 0.73559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-3.27451576D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20294 -0.09110 -0.11184 Iteration 1 RMS(Cart)= 0.00663275 RMS(Int)= 0.00005489 Iteration 2 RMS(Cart)= 0.00003438 RMS(Int)= 0.00004681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00011 -0.00011 0.00045 0.00035 2.63267 R2 2.64514 0.00057 -0.00041 0.00139 0.00100 2.64614 R3 2.05753 0.00002 -0.00006 -0.00002 -0.00008 2.05745 R4 2.66378 -0.00032 0.00002 -0.00084 -0.00083 2.66295 R5 2.05792 -0.00009 0.00006 -0.00030 -0.00024 2.05768 R6 2.65313 0.00052 0.00018 0.00091 0.00106 2.65419 R7 2.81754 -0.00010 -0.00016 -0.00042 -0.00057 2.81697 R8 2.65811 -0.00005 -0.00001 -0.00014 -0.00016 2.65795 R9 2.84429 0.00013 -0.00001 0.00003 0.00000 2.84428 R10 2.63275 0.00011 -0.00013 0.00045 0.00034 2.63309 R11 2.05983 -0.00008 0.00008 -0.00030 -0.00022 2.05961 R12 2.05650 0.00003 -0.00005 0.00000 -0.00005 2.05644 R13 2.09566 0.00022 -0.00026 0.00113 0.00087 2.09653 R14 3.44680 -0.00031 0.00069 -0.00127 -0.00055 3.44625 R15 2.09326 0.00028 -0.00021 0.00085 0.00064 2.09390 R16 2.10075 0.00010 0.00000 0.00028 0.00027 2.10103 R17 2.69659 0.00015 0.00024 -0.00009 0.00014 2.69673 R18 2.09963 0.00002 0.00004 -0.00004 0.00000 2.09963 R19 3.19340 -0.00058 -0.00079 -0.00231 -0.00309 3.19031 R20 2.76693 0.00006 -0.00020 0.00030 0.00010 2.76702 A1 2.09258 0.00003 0.00001 0.00006 0.00008 2.09266 A2 2.09642 -0.00009 0.00009 -0.00072 -0.00063 2.09579 A3 2.09418 0.00007 -0.00010 0.00066 0.00056 2.09473 A4 2.10902 -0.00005 0.00002 -0.00026 -0.00027 2.10875 A5 2.08662 0.00005 -0.00010 0.00031 0.00022 2.08684 A6 2.08754 -0.00001 0.00008 -0.00004 0.00005 2.08759 A7 2.07998 0.00007 0.00001 0.00035 0.00037 2.08034 A8 2.05474 0.00004 0.00049 0.00002 0.00061 2.05535 A9 2.14830 -0.00011 -0.00051 -0.00037 -0.00099 2.14730 A10 2.08626 0.00008 -0.00023 0.00032 0.00012 2.08637 A11 2.15901 -0.00009 0.00060 -0.00012 0.00031 2.15932 A12 2.03760 0.00000 -0.00031 -0.00028 -0.00047 2.03713 A13 2.10922 -0.00012 0.00013 -0.00046 -0.00036 2.10887 A14 2.08808 0.00006 0.00000 0.00015 0.00016 2.08823 A15 2.08587 0.00007 -0.00012 0.00032 0.00021 2.08608 A16 2.08931 -0.00002 0.00007 0.00000 0.00007 2.08938 A17 2.09579 0.00009 -0.00012 0.00070 0.00058 2.09637 A18 2.09809 -0.00007 0.00006 -0.00070 -0.00065 2.09744 A19 1.91284 0.00001 0.00022 -0.00078 -0.00056 1.91228 A20 1.98665 0.00007 -0.00123 0.00117 -0.00018 1.98647 A21 1.93469 -0.00003 0.00071 -0.00017 0.00056 1.93525 A22 1.87499 -0.00004 -0.00043 -0.00044 -0.00087 1.87412 A23 1.85582 -0.00006 0.00032 -0.00036 -0.00004 1.85579 A24 1.89340 0.00004 0.00052 0.00049 0.00105 1.89445 A25 1.92990 -0.00002 -0.00035 -0.00045 -0.00076 1.92913 A26 1.99719 -0.00008 0.00225 0.00052 0.00255 1.99974 A27 1.95242 0.00004 -0.00058 0.00045 -0.00008 1.95234 A28 1.88572 -0.00002 -0.00139 -0.00079 -0.00212 1.88360 A29 1.90904 -0.00002 0.00002 -0.00018 -0.00018 1.90886 A30 1.78282 0.00010 0.00002 0.00047 0.00056 1.78337 A31 2.04811 0.00013 0.00341 0.00194 0.00518 2.05329 A32 1.69646 0.00015 -0.00038 0.00191 0.00139 1.69784 A33 1.87601 0.00012 0.00146 -0.00076 0.00069 1.87670 A34 1.91204 0.00000 0.00072 0.00212 0.00288 1.91493 D1 0.00072 0.00001 -0.00019 -0.00005 -0.00024 0.00048 D2 3.14013 -0.00001 0.00008 -0.00128 -0.00120 3.13893 D3 -3.13753 -0.00002 0.00024 -0.00186 -0.00162 -3.13915 D4 0.00188 -0.00004 0.00051 -0.00309 -0.00258 -0.00070 D5 -0.00029 -0.00003 -0.00078 -0.00112 -0.00190 -0.00220 D6 3.14131 0.00002 -0.00072 0.00148 0.00076 -3.14112 D7 3.13796 -0.00001 -0.00121 0.00068 -0.00053 3.13744 D8 -0.00362 0.00005 -0.00115 0.00328 0.00214 -0.00149 D9 -0.00284 0.00002 0.00133 0.00134 0.00268 -0.00016 D10 -3.12511 0.00003 0.00156 0.00184 0.00341 -3.12170 D11 3.14093 0.00003 0.00107 0.00257 0.00364 -3.13862 D12 0.01866 0.00004 0.00130 0.00307 0.00437 0.02303 D13 0.00451 -0.00002 -0.00150 -0.00146 -0.00296 0.00155 D14 3.11798 -0.00004 0.00015 -0.00509 -0.00494 3.11303 D15 3.12569 -0.00002 -0.00174 -0.00197 -0.00371 3.12198 D16 -0.04403 -0.00004 -0.00008 -0.00561 -0.00569 -0.04973 D17 1.40165 -0.00001 0.01048 0.00103 0.01152 1.41317 D18 -2.78160 -0.00001 0.00921 0.00069 0.00988 -2.77172 D19 -0.64150 0.00007 0.00953 0.00205 0.01157 -0.62993 D20 -1.71980 -0.00001 0.01071 0.00154 0.01225 -1.70754 D21 0.38014 -0.00001 0.00944 0.00120 0.01062 0.39076 D22 2.52023 0.00007 0.00976 0.00256 0.01231 2.53254 D23 -0.00417 -0.00001 0.00056 0.00030 0.00086 -0.00331 D24 3.13320 0.00004 0.00012 0.00263 0.00274 3.13595 D25 -3.11956 0.00001 -0.00101 0.00369 0.00269 -3.11687 D26 0.01781 0.00005 -0.00144 0.00601 0.00458 0.02239 D27 -1.87428 0.00003 -0.01159 0.00470 -0.00685 -1.88113 D28 0.25973 -0.00007 -0.01206 0.00369 -0.00838 0.25135 D29 2.27650 0.00004 -0.01095 0.00494 -0.00602 2.27048 D30 1.23991 0.00001 -0.00997 0.00117 -0.00877 1.23114 D31 -2.90927 -0.00008 -0.01044 0.00015 -0.01030 -2.91956 D32 -0.89250 0.00002 -0.00933 0.00141 -0.00794 -0.90044 D33 0.00203 0.00003 0.00060 0.00100 0.00160 0.00363 D34 -3.13957 -0.00002 0.00054 -0.00160 -0.00107 -3.14063 D35 -3.13535 -0.00001 0.00103 -0.00132 -0.00028 -3.13563 D36 0.00624 -0.00006 0.00097 -0.00392 -0.00295 0.00329 D37 -0.78051 -0.00002 -0.00680 0.00332 -0.00346 -0.78397 D38 1.19469 0.00007 -0.00576 0.00617 0.00040 1.19509 D39 1.34058 0.00000 -0.00767 0.00277 -0.00490 1.33569 D40 -2.96741 0.00009 -0.00663 0.00562 -0.00103 -2.96844 D41 -2.94311 -0.00007 -0.00724 0.00237 -0.00486 -2.94797 D42 -0.96791 0.00002 -0.00620 0.00522 -0.00100 -0.96891 D43 -0.87789 0.00008 0.01279 0.00201 0.01486 -0.86303 D44 1.28000 -0.00001 0.01284 0.00118 0.01401 1.29401 D45 -2.99109 0.00001 0.01232 0.00088 0.01324 -2.97786 D46 1.07504 0.00000 -0.00380 -0.00512 -0.00900 1.06604 D47 -0.87077 -0.00020 -0.00542 -0.00570 -0.01115 -0.88192 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.025158 0.001800 NO RMS Displacement 0.006640 0.001200 NO Predicted change in Energy=-6.365936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.068697 -0.358523 -0.078905 2 6 0 -1.676974 -0.385941 -0.135572 3 6 0 -0.929229 0.807939 -0.099673 4 6 0 -1.603829 2.036273 -0.005706 5 6 0 -3.009046 2.053015 0.052616 6 6 0 -3.739503 0.867077 0.014379 7 1 0 0.854075 0.578159 -1.251917 8 1 0 -3.634339 -1.288441 -0.105228 9 1 0 -1.160811 -1.342150 -0.205543 10 6 0 0.554805 0.700802 -0.190672 11 6 0 -0.907232 3.368023 0.075600 12 1 0 -3.534083 3.004899 0.130886 13 1 0 -4.826501 0.892498 0.059304 14 1 0 -0.994332 3.791746 1.099810 15 8 0 0.476934 3.335909 -0.270109 16 16 0 1.439517 2.156716 0.460019 17 8 0 1.238402 2.183171 1.910145 18 1 0 -1.315672 4.094125 -0.659550 19 1 0 0.919143 -0.200001 0.341843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393147 0.000000 3 C 2.436881 1.409170 0.000000 4 C 2.808246 2.426795 1.404535 0.000000 5 C 2.415858 2.785379 2.428795 1.406527 0.000000 6 C 1.400277 2.417967 2.813209 2.434857 1.393369 7 H 4.200175 2.929492 2.135565 3.117760 4.335978 8 H 1.088757 2.155622 3.422347 3.896999 3.403121 9 H 2.150253 1.088878 2.165114 3.413201 3.874243 10 C 3.776828 2.482919 1.490677 2.545073 3.819516 11 C 4.310794 3.837882 2.566171 1.505130 2.479395 12 H 3.401941 3.875261 3.415414 2.163972 1.089896 13 H 2.161950 3.404688 3.901430 3.420243 2.156382 14 H 4.787180 4.409676 3.216536 2.162253 2.859874 15 O 5.124147 4.302277 2.897754 2.467496 3.728542 16 S 5.190459 4.066000 2.782699 3.081130 4.468384 17 O 5.382159 4.391437 3.260255 3.430793 4.637691 18 H 4.820407 4.525051 3.355864 2.178372 2.746057 19 H 4.013107 2.646189 2.151129 3.389262 4.537665 6 7 8 9 10 6 C 0.000000 7 H 4.773671 0.000000 8 H 2.161394 4.994492 0.000000 9 H 3.402749 2.973592 2.476144 0.000000 10 C 4.302415 1.109435 4.638245 2.667811 0.000000 11 C 3.778920 3.556381 5.399303 4.725365 3.053280 12 H 2.150827 5.201648 4.300997 4.964115 4.704388 13 H 1.088223 5.838411 2.490947 4.301288 5.390519 14 H 4.155456 4.390258 5.850646 5.299863 3.690407 15 O 4.894324 2.951502 6.189860 4.956875 2.637454 16 S 5.355746 2.401106 6.158947 4.409846 1.823677 17 O 5.486855 3.566849 6.313274 4.760278 2.660480 18 H 4.091818 4.173814 5.886893 5.457398 3.902970 19 H 4.790498 1.774778 4.703059 2.435229 1.108044 11 12 13 14 15 11 C 0.000000 12 H 2.652406 0.000000 13 H 4.635640 2.477439 0.000000 14 H 1.111815 2.829890 4.916687 0.000000 15 O 1.427047 4.044579 5.848520 2.061332 0.000000 16 S 2.668759 5.056129 6.404827 3.001046 1.688239 17 O 3.061564 5.159226 6.471051 2.868669 2.581114 18 H 1.111078 2.594715 4.805526 1.813846 1.984942 19 H 4.017129 5.490638 5.855408 4.491097 3.615618 16 17 18 19 16 S 0.000000 17 O 1.464245 0.000000 18 H 3.549375 4.096142 0.000000 19 H 2.416376 2.870716 4.943350 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 -2.961181 -0.859975 0.126989 2 6 0 -1.721359 -1.444003 -0.123234 3 6 0 -0.560575 -0.653232 -0.237341 4 6 0 -0.664286 0.740301 -0.095808 5 6 0 -1.920363 1.319952 0.158345 6 6 0 -3.062656 0.529542 0.267417 7 1 0 0.795099 -1.555546 -1.618867 8 1 0 -3.849906 -1.482702 0.215136 9 1 0 -1.648297 -2.525265 -0.229007 10 6 0 0.725828 -1.346601 -0.531490 11 6 0 0.512084 1.676814 -0.162984 12 1 0 -2.001998 2.400644 0.273736 13 1 0 -4.029308 0.989346 0.463361 14 1 0 0.750283 2.076713 0.846706 15 8 0 1.701725 1.098000 -0.697952 16 16 0 2.203877 -0.384927 -0.066350 17 8 0 2.240565 -0.312221 1.395628 18 1 0 0.328620 2.522158 -0.860284 19 1 0 0.770206 -2.329533 -0.021944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1538715 0.7355343 0.6142704 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 343.0701575904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001746 0.000091 -0.000271 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780065670378E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000057427 0.000144714 -0.000008059 2 6 -0.000005871 0.000049525 0.000010051 3 6 0.000041744 -0.000178314 0.000017772 4 6 -0.000051033 -0.000043181 0.000020713 5 6 0.000054881 0.000040157 0.000008782 6 6 0.000083316 -0.000129472 0.000011580 7 1 0.000090032 -0.000102600 -0.000018944 8 1 -0.000014148 -0.000007298 -0.000001247 9 1 -0.000017193 0.000017013 -0.000003019 10 6 -0.000049329 0.000476691 0.000112882 11 6 -0.000017409 0.000082747 -0.000092067 12 1 0.000002064 -0.000033578 -0.000014767 13 1 -0.000011095 -0.000006923 0.000003917 14 1 -0.000027283 0.000018715 0.000056059 15 8 0.000238187 -0.000238387 0.000155356 16 16 -0.000340915 -0.000028460 -0.000077094 17 8 0.000025359 0.000017064 -0.000143846 18 1 -0.000008195 0.000003897 0.000010619 19 1 0.000064314 -0.000082310 -0.000048689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476691 RMS 0.000108710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000302118 RMS 0.000052728 Search for a local minimum. Step number 40 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 40 DE= -7.45D-06 DEPred=-6.37D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4356D+00 1.4409D-01 Trust test= 1.17D+00 RLast= 4.80D-02 DXMaxT set to 8.54D-01 ITU= 1 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00012 0.00360 0.00886 0.01320 0.01486 Eigenvalues --- 0.01674 0.01785 0.02044 0.02548 0.02832 Eigenvalues --- 0.03086 0.04080 0.05012 0.06424 0.07068 Eigenvalues --- 0.07883 0.09697 0.11721 0.12029 0.12675 Eigenvalues --- 0.13790 0.15815 0.15960 0.16000 0.16086 Eigenvalues --- 0.18848 0.20790 0.21486 0.21992 0.22610 Eigenvalues --- 0.24151 0.24604 0.30689 0.32283 0.33352 Eigenvalues --- 0.33684 0.33745 0.34252 0.36481 0.37110 Eigenvalues --- 0.37398 0.38595 0.40992 0.44496 0.46956 Eigenvalues --- 0.47670 0.49421 0.50930 0.51517 0.57108 Eigenvalues --- 0.73958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-4.92481961D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01020 0.10611 -0.04985 -0.06646 Iteration 1 RMS(Cart)= 0.01796950 RMS(Int)= 0.00019524 Iteration 2 RMS(Cart)= 0.00023229 RMS(Int)= 0.00006744 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00000 -0.00005 0.00011 0.00007 2.63274 R2 2.64614 -0.00016 -0.00022 0.00018 -0.00001 2.64613 R3 2.05745 0.00001 -0.00003 0.00002 -0.00001 2.05744 R4 2.66295 -0.00004 0.00000 -0.00036 -0.00038 2.66256 R5 2.05768 -0.00002 0.00004 -0.00015 -0.00011 2.05757 R6 2.65419 0.00002 0.00013 -0.00019 -0.00012 2.65407 R7 2.81697 -0.00002 -0.00009 -0.00045 -0.00054 2.81643 R8 2.65795 -0.00006 -0.00002 0.00005 0.00001 2.65796 R9 2.84428 0.00005 -0.00002 0.00041 0.00038 2.84466 R10 2.63309 0.00000 -0.00006 0.00010 0.00005 2.63314 R11 2.05961 -0.00003 0.00005 -0.00017 -0.00012 2.05948 R12 2.05644 0.00001 -0.00003 0.00004 0.00001 2.05645 R13 2.09653 0.00005 -0.00013 0.00023 0.00010 2.09663 R14 3.44625 -0.00025 0.00037 -0.00103 -0.00065 3.44560 R15 2.09390 0.00006 -0.00014 0.00002 -0.00011 2.09378 R16 2.10103 0.00006 0.00000 0.00018 0.00018 2.10121 R17 2.69673 0.00004 0.00014 -0.00021 -0.00007 2.69666 R18 2.09963 0.00000 0.00001 0.00019 0.00020 2.09983 R19 3.19031 -0.00030 -0.00047 0.00009 -0.00035 3.18995 R20 2.76702 -0.00015 -0.00012 -0.00036 -0.00048 2.76654 A1 2.09266 0.00002 0.00001 0.00006 0.00008 2.09274 A2 2.09579 0.00000 0.00004 -0.00005 -0.00002 2.09577 A3 2.09473 -0.00002 -0.00005 -0.00001 -0.00006 2.09467 A4 2.10875 0.00001 0.00001 -0.00038 -0.00041 2.10834 A5 2.08684 -0.00001 -0.00006 0.00031 0.00027 2.08711 A6 2.08759 0.00000 0.00005 0.00007 0.00014 2.08774 A7 2.08034 -0.00004 0.00001 0.00048 0.00052 2.08086 A8 2.05535 0.00010 0.00030 0.00206 0.00253 2.05789 A9 2.14730 -0.00006 -0.00032 -0.00255 -0.00307 2.14423 A10 2.08637 0.00000 -0.00013 0.00000 -0.00010 2.08628 A11 2.15932 0.00001 0.00033 0.00060 0.00070 2.16002 A12 2.03713 -0.00001 -0.00017 -0.00064 -0.00062 2.03650 A13 2.10887 0.00000 0.00008 -0.00032 -0.00028 2.10858 A14 2.08823 0.00002 0.00000 0.00017 0.00019 2.08842 A15 2.08608 -0.00001 -0.00008 0.00015 0.00010 2.08618 A16 2.08938 0.00001 0.00004 0.00015 0.00019 2.08957 A17 2.09637 -0.00001 -0.00006 -0.00003 -0.00010 2.09627 A18 2.09744 0.00000 0.00003 -0.00012 -0.00010 2.09734 A19 1.91228 0.00006 0.00008 0.00076 0.00088 1.91316 A20 1.98647 0.00002 -0.00072 -0.00451 -0.00546 1.98101 A21 1.93525 0.00000 0.00044 0.00189 0.00240 1.93764 A22 1.87412 -0.00001 -0.00029 0.00164 0.00137 1.87549 A23 1.85579 -0.00008 0.00020 -0.00065 -0.00047 1.85532 A24 1.89445 0.00000 0.00036 0.00110 0.00155 1.89601 A25 1.92913 -0.00001 -0.00021 -0.00082 -0.00099 1.92814 A26 1.99974 -0.00006 0.00129 0.00218 0.00321 2.00295 A27 1.95234 0.00002 -0.00031 -0.00064 -0.00088 1.95146 A28 1.88360 0.00003 -0.00082 -0.00107 -0.00181 1.88179 A29 1.90886 -0.00001 0.00001 0.00020 0.00019 1.90905 A30 1.78337 0.00004 0.00001 0.00018 0.00028 1.78365 A31 2.05329 0.00002 0.00195 0.00086 0.00261 2.05590 A32 1.69784 0.00007 -0.00024 -0.00404 -0.00451 1.69334 A33 1.87670 0.00003 0.00088 0.00106 0.00193 1.87863 A34 1.91493 -0.00002 0.00042 0.00225 0.00272 1.91764 D1 0.00048 0.00000 -0.00010 -0.00028 -0.00038 0.00010 D2 3.13893 0.00000 0.00008 -0.00053 -0.00045 3.13848 D3 -3.13915 0.00000 0.00013 -0.00026 -0.00013 -3.13929 D4 -0.00070 0.00000 0.00031 -0.00052 -0.00021 -0.00090 D5 -0.00220 0.00001 -0.00048 -0.00004 -0.00053 -0.00272 D6 -3.14112 0.00000 -0.00044 0.00042 -0.00002 -3.14114 D7 3.13744 0.00001 -0.00071 -0.00006 -0.00077 3.13666 D8 -0.00149 0.00000 -0.00067 0.00041 -0.00026 -0.00175 D9 -0.00016 0.00000 0.00082 0.00019 0.00102 0.00086 D10 -3.12170 0.00000 0.00097 0.00118 0.00217 -3.11953 D11 -3.13862 0.00000 0.00064 0.00044 0.00109 -3.13753 D12 0.02303 0.00000 0.00080 0.00144 0.00224 0.02527 D13 0.00155 0.00000 -0.00095 0.00021 -0.00075 0.00080 D14 3.11303 -0.00001 -0.00009 -0.00136 -0.00147 3.11156 D15 3.12198 0.00000 -0.00111 -0.00078 -0.00189 3.12008 D16 -0.04973 -0.00001 -0.00025 -0.00235 -0.00261 -0.05234 D17 1.41317 -0.00004 0.00633 0.02385 0.03018 1.44335 D18 -2.77172 0.00000 0.00549 0.02348 0.02893 -2.74279 D19 -0.62993 0.00002 0.00577 0.02305 0.02879 -0.60114 D20 -1.70754 -0.00004 0.00649 0.02484 0.03133 -1.67621 D21 0.39076 0.00000 0.00565 0.02447 0.03008 0.42083 D22 2.53254 0.00002 0.00593 0.02405 0.02994 2.56248 D23 -0.00331 0.00001 0.00039 -0.00053 -0.00014 -0.00345 D24 3.13595 0.00000 0.00011 0.00008 0.00018 3.13613 D25 -3.11687 0.00001 -0.00043 0.00092 0.00051 -3.11636 D26 0.02239 0.00001 -0.00071 0.00152 0.00083 0.02322 D27 -1.88113 -0.00001 -0.00655 -0.01890 -0.02540 -1.90653 D28 0.25135 -0.00002 -0.00685 -0.01936 -0.02622 0.22514 D29 2.27048 0.00000 -0.00619 -0.01813 -0.02434 2.24614 D30 1.23114 -0.00001 -0.00570 -0.02042 -0.02610 1.20504 D31 -2.91956 -0.00003 -0.00600 -0.02088 -0.02691 -2.94648 D32 -0.90044 0.00000 -0.00534 -0.01965 -0.02503 -0.92547 D33 0.00363 -0.00001 0.00034 0.00044 0.00079 0.00442 D34 -3.14063 0.00000 0.00030 -0.00002 0.00028 -3.14035 D35 -3.13563 -0.00001 0.00062 -0.00016 0.00046 -3.13517 D36 0.00329 0.00000 0.00057 -0.00062 -0.00005 0.00324 D37 -0.78397 -0.00004 -0.00405 -0.02336 -0.02737 -0.81134 D38 1.19509 -0.00002 -0.00344 -0.02224 -0.02569 1.16939 D39 1.33569 0.00004 -0.00465 -0.02411 -0.02876 1.30693 D40 -2.96844 0.00005 -0.00405 -0.02299 -0.02708 -2.99552 D41 -2.94797 -0.00006 -0.00438 -0.02348 -0.02782 -2.97579 D42 -0.96891 -0.00004 -0.00377 -0.02236 -0.02615 -0.99505 D43 -0.86303 0.00003 0.00735 0.01609 0.02350 -0.83953 D44 1.29401 -0.00001 0.00735 0.01571 0.02305 1.31706 D45 -2.97786 0.00001 0.00704 0.01560 0.02269 -2.95517 D46 1.06604 0.00003 -0.00215 0.00422 0.00194 1.06798 D47 -0.88192 -0.00002 -0.00312 0.00418 0.00103 -0.88089 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.068880 0.001800 NO RMS Displacement 0.017988 0.001200 NO Predicted change in Energy=-1.772873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.066423 -0.358497 -0.069377 2 6 0 -1.674888 -0.386312 -0.131203 3 6 0 -0.927475 0.807737 -0.102762 4 6 0 -1.601360 2.036467 -0.009803 5 6 0 -3.006339 2.053613 0.054069 6 6 0 -3.736808 0.867463 0.022114 7 1 0 0.852867 0.611406 -1.266515 8 1 0 -3.632251 -1.288438 -0.090054 9 1 0 -1.158870 -1.342665 -0.199322 10 6 0 0.556059 0.704620 -0.201537 11 6 0 -0.904945 3.368882 0.065672 12 1 0 -3.531071 3.005667 0.131395 13 1 0 -4.823636 0.893010 0.071024 14 1 0 -1.011793 3.806553 1.082222 15 8 0 0.486028 3.335045 -0.251194 16 16 0 1.432683 2.147852 0.486326 17 8 0 1.205146 2.157202 1.932497 18 1 0 -1.299868 4.084367 -0.687216 19 1 0 0.925572 -0.208676 0.305393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393185 0.000000 3 C 2.436456 1.408967 0.000000 4 C 2.808169 2.426933 1.404471 0.000000 5 C 2.416014 2.785735 2.428678 1.406534 0.000000 6 C 1.400273 2.418051 2.812741 2.434693 1.393398 7 H 4.211257 2.945152 2.135997 3.103765 4.326358 8 H 1.088751 2.155642 3.421976 3.896915 3.403210 9 H 2.150403 1.088819 2.164970 3.413246 3.874539 10 C 3.777574 2.484393 1.490391 2.542644 3.817826 11 C 4.310868 3.838366 2.566776 1.505331 2.479098 12 H 3.402030 3.875550 3.415323 2.164040 1.089830 13 H 2.161892 3.404728 3.900967 3.420101 2.156352 14 H 4.784907 4.414999 3.225554 2.161785 2.847475 15 O 5.127887 4.304934 2.899537 2.470175 3.732544 16 S 5.180014 4.057133 2.777279 3.076356 4.461013 17 O 5.346265 4.361527 3.242130 3.415199 4.612572 18 H 4.820943 4.520704 3.349115 2.178000 2.754181 19 H 4.012347 2.642833 2.152550 3.394908 4.543241 6 7 8 9 10 6 C 0.000000 7 H 4.774018 0.000000 8 H 2.161347 5.010963 0.000000 9 H 3.402861 3.000730 2.476387 0.000000 10 C 4.301773 1.109488 4.639683 2.670649 0.000000 11 C 3.778683 3.531047 5.399359 4.725820 3.050282 12 H 2.150857 5.187056 4.301001 4.964343 4.702158 13 H 1.088228 5.838749 2.490794 4.301376 5.389889 14 H 4.145816 4.382064 5.848074 5.308337 3.705157 15 O 4.898572 2.929788 6.193770 4.958766 2.631826 16 S 5.345889 2.401938 6.147671 4.401133 1.823333 17 O 5.453063 3.570331 6.274038 4.730993 2.661843 18 H 4.097597 4.126901 5.887585 5.450743 3.886263 19 H 4.793341 1.774462 4.700641 2.426020 1.107983 11 12 13 14 15 11 C 0.000000 12 H 2.651940 0.000000 13 H 4.635312 2.477436 0.000000 14 H 1.111912 2.809315 4.903204 0.000000 15 O 1.427009 4.048698 5.853196 2.060045 0.000000 16 S 2.670649 5.049819 6.394422 3.013609 1.688051 17 O 3.066869 5.137665 6.435019 2.891045 2.583205 18 H 1.111182 2.609978 4.814212 1.814133 1.985201 19 H 4.025814 5.497630 5.858501 4.525363 3.613993 16 17 18 19 16 S 0.000000 17 O 1.463991 0.000000 18 H 3.548820 4.105113 0.000000 19 H 2.417255 2.884962 4.936403 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 -2.954765 -0.861100 0.131056 2 6 0 -1.716150 -1.443545 -0.128861 3 6 0 -0.557428 -0.651117 -0.249733 4 6 0 -0.661101 0.741919 -0.103992 5 6 0 -1.915854 1.319940 0.160253 6 6 0 -3.056595 0.528033 0.274940 7 1 0 0.805099 -1.515356 -1.649410 8 1 0 -3.842263 -1.484821 0.224314 9 1 0 -1.642518 -2.524487 -0.236892 10 6 0 0.728858 -1.338476 -0.556770 11 6 0 0.513778 1.680277 -0.175859 12 1 0 -1.997752 2.400204 0.278790 13 1 0 -4.022365 0.986423 0.478426 14 1 0 0.740361 2.097522 0.829584 15 8 0 1.712378 1.099155 -0.687727 16 16 0 2.200222 -0.386871 -0.052707 17 8 0 2.208475 -0.324457 1.409930 18 1 0 0.333755 2.513367 -0.888794 19 1 0 0.770854 -2.336092 -0.076535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1439124 0.7383612 0.6170280 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 343.1832763590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001625 0.001213 0.000303 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780064825139E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.000070263 0.000129881 0.000015660 2 6 -0.000010372 0.000043608 0.000024168 3 6 0.000064819 -0.000234519 -0.000136280 4 6 -0.000105163 0.000171166 0.000072396 5 6 0.000082932 0.000002404 -0.000037891 6 6 0.000067238 -0.000126982 0.000023266 7 1 0.000073717 -0.000058936 0.000015282 8 1 -0.000014145 -0.000010929 -0.000007326 9 1 -0.000010239 -0.000001057 -0.000015919 10 6 0.000015487 0.000115915 0.000241054 11 6 -0.000140622 0.000054891 -0.000059867 12 1 -0.000007729 -0.000015733 0.000002248 13 1 -0.000013587 -0.000006073 -0.000001636 14 1 0.000007566 0.000025620 0.000009187 15 8 0.000159596 -0.000099046 0.000178105 16 16 -0.000127084 0.000016129 -0.000111552 17 8 0.000010630 0.000027884 -0.000140773 18 1 0.000012615 -0.000025088 0.000025313 19 1 0.000004604 -0.000009136 -0.000095434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241054 RMS 0.000085234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190952 RMS 0.000043039 Search for a local minimum. Step number 41 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 40 41 DE= 8.45D-08 DEPred=-1.77D-06 R=-4.77D-02 Trust test=-4.77D-02 RLast= 1.24D-01 DXMaxT set to 4.27D-01 ITU= -1 1 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00035 0.00292 0.00657 0.01324 0.01478 Eigenvalues --- 0.01670 0.01778 0.02028 0.02570 0.02849 Eigenvalues --- 0.03087 0.04005 0.04951 0.06478 0.06923 Eigenvalues --- 0.07891 0.09631 0.11642 0.12063 0.12724 Eigenvalues --- 0.13778 0.15872 0.15961 0.16000 0.16078 Eigenvalues --- 0.18640 0.20865 0.21424 0.21991 0.22620 Eigenvalues --- 0.24022 0.24508 0.30185 0.32360 0.33353 Eigenvalues --- 0.33684 0.33747 0.33966 0.36237 0.37111 Eigenvalues --- 0.37401 0.38420 0.40839 0.43817 0.46851 Eigenvalues --- 0.47669 0.49144 0.50979 0.51910 0.56108 Eigenvalues --- 0.74047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-5.01637709D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36973 0.75103 -0.07725 -0.02705 -0.01646 Iteration 1 RMS(Cart)= 0.00960189 RMS(Int)= 0.00005376 Iteration 2 RMS(Cart)= 0.00006561 RMS(Int)= 0.00001012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00002 -0.00005 0.00002 -0.00003 2.63271 R2 2.64613 -0.00014 0.00005 -0.00034 -0.00029 2.64584 R3 2.05744 0.00002 -0.00002 0.00008 0.00006 2.05750 R4 2.66256 -0.00001 0.00016 -0.00009 0.00007 2.66264 R5 2.05757 0.00000 0.00004 -0.00003 0.00001 2.05758 R6 2.65407 0.00019 0.00021 0.00018 0.00039 2.65446 R7 2.81643 0.00004 0.00020 -0.00002 0.00019 2.81662 R8 2.65796 -0.00006 0.00000 -0.00012 -0.00012 2.65784 R9 2.84466 0.00001 -0.00021 0.00003 -0.00019 2.84448 R10 2.63314 0.00002 -0.00004 0.00001 -0.00003 2.63311 R11 2.05948 -0.00001 0.00005 -0.00005 0.00000 2.05948 R12 2.05645 0.00001 -0.00003 0.00007 0.00004 2.05649 R13 2.09663 0.00001 -0.00004 0.00014 0.00010 2.09672 R14 3.44560 -0.00008 0.00057 -0.00075 -0.00017 3.44543 R15 2.09378 -0.00003 0.00018 0.00003 0.00021 2.09400 R16 2.10121 0.00002 -0.00009 0.00012 0.00003 2.10124 R17 2.69666 0.00008 0.00011 -0.00001 0.00009 2.69675 R18 2.09983 -0.00004 -0.00008 -0.00009 -0.00017 2.09966 R19 3.18995 -0.00015 -0.00036 -0.00048 -0.00084 3.18911 R20 2.76654 -0.00014 0.00029 -0.00025 0.00004 2.76658 A1 2.09274 0.00002 -0.00002 0.00002 0.00000 2.09274 A2 2.09577 0.00000 -0.00005 0.00007 0.00002 2.09579 A3 2.09467 -0.00002 0.00007 -0.00009 -0.00002 2.09465 A4 2.10834 0.00001 0.00022 0.00006 0.00028 2.10861 A5 2.08711 -0.00002 -0.00014 -0.00005 -0.00019 2.08692 A6 2.08774 0.00000 -0.00008 -0.00001 -0.00009 2.08765 A7 2.08086 -0.00005 -0.00028 -0.00009 -0.00038 2.08048 A8 2.05789 0.00008 -0.00146 0.00032 -0.00113 2.05676 A9 2.14423 -0.00003 0.00176 -0.00022 0.00153 2.14576 A10 2.08628 -0.00003 0.00005 -0.00005 0.00000 2.08627 A11 2.16002 0.00002 -0.00023 0.00023 -0.00003 2.15998 A12 2.03650 0.00001 0.00021 -0.00018 0.00005 2.03656 A13 2.10858 0.00002 0.00014 0.00006 0.00019 2.10878 A14 2.08842 0.00000 -0.00010 0.00005 -0.00005 2.08837 A15 2.08618 -0.00003 -0.00004 -0.00011 -0.00014 2.08604 A16 2.08957 0.00002 -0.00009 0.00001 -0.00009 2.08948 A17 2.09627 -0.00002 0.00010 -0.00008 0.00001 2.09629 A18 2.09734 0.00000 0.00000 0.00008 0.00007 2.09741 A19 1.91316 0.00004 -0.00045 0.00025 -0.00020 1.91296 A20 1.98101 -0.00001 0.00321 0.00022 0.00343 1.98443 A21 1.93764 0.00001 -0.00138 -0.00002 -0.00140 1.93624 A22 1.87549 -0.00004 -0.00094 0.00009 -0.00086 1.87464 A23 1.85532 -0.00006 0.00030 -0.00085 -0.00054 1.85478 A24 1.89601 0.00006 -0.00090 0.00024 -0.00066 1.89534 A25 1.92814 0.00002 0.00046 0.00001 0.00048 1.92862 A26 2.00295 -0.00006 -0.00117 -0.00006 -0.00128 2.00167 A27 1.95146 0.00002 0.00034 0.00008 0.00044 1.95190 A28 1.88179 0.00000 0.00059 -0.00002 0.00059 1.88238 A29 1.90905 -0.00001 -0.00014 -0.00008 -0.00022 1.90883 A30 1.78365 0.00002 -0.00010 0.00007 -0.00002 1.78363 A31 2.05590 0.00005 -0.00010 0.00021 0.00006 2.05596 A32 1.69334 0.00008 0.00304 0.00052 0.00354 1.69688 A33 1.87863 0.00000 -0.00095 -0.00027 -0.00122 1.87741 A34 1.91764 -0.00007 -0.00112 -0.00003 -0.00116 1.91649 D1 0.00010 0.00000 0.00013 0.00005 0.00018 0.00028 D2 3.13848 0.00001 0.00002 0.00023 0.00025 3.13873 D3 -3.13929 0.00000 -0.00009 0.00032 0.00022 -3.13906 D4 -0.00090 0.00000 -0.00021 0.00051 0.00030 -0.00060 D5 -0.00272 0.00000 -0.00001 0.00037 0.00036 -0.00237 D6 -3.14114 0.00000 0.00006 -0.00010 -0.00004 -3.14118 D7 3.13666 0.00001 0.00021 0.00010 0.00031 3.13697 D8 -0.00175 0.00000 0.00029 -0.00038 -0.00009 -0.00184 D9 0.00086 0.00000 -0.00012 -0.00031 -0.00043 0.00042 D10 -3.11953 -0.00001 -0.00076 -0.00082 -0.00158 -3.12111 D11 -3.13753 0.00000 0.00000 -0.00050 -0.00050 -3.13803 D12 0.02527 -0.00002 -0.00065 -0.00100 -0.00165 0.02362 D13 0.00080 -0.00001 -0.00001 0.00017 0.00016 0.00095 D14 3.11156 -0.00001 0.00076 0.00002 0.00078 3.11234 D15 3.12008 0.00001 0.00062 0.00070 0.00133 3.12141 D16 -0.05234 0.00001 0.00139 0.00056 0.00195 -0.05039 D17 1.44335 -0.00001 -0.01604 -0.00064 -0.01668 1.42667 D18 -2.74279 -0.00005 -0.01543 -0.00021 -0.01563 -2.75842 D19 -0.60114 0.00003 -0.01531 0.00025 -0.01506 -0.61620 D20 -1.67621 -0.00003 -0.01668 -0.00117 -0.01784 -1.69406 D21 0.42083 -0.00006 -0.01606 -0.00073 -0.01680 0.40404 D22 2.56248 0.00001 -0.01595 -0.00027 -0.01622 2.54626 D23 -0.00345 0.00001 0.00013 0.00025 0.00038 -0.00307 D24 3.13613 0.00000 0.00020 0.00000 0.00020 3.13633 D25 -3.11636 0.00001 -0.00058 0.00038 -0.00020 -3.11656 D26 0.02322 0.00000 -0.00051 0.00012 -0.00038 0.02284 D27 -1.90653 0.00001 0.01218 -0.00043 0.01176 -1.89477 D28 0.22514 -0.00001 0.01247 -0.00049 0.01197 0.23711 D29 2.24614 -0.00001 0.01180 -0.00039 0.01140 2.25754 D30 1.20504 0.00001 0.01293 -0.00057 0.01237 1.21741 D31 -2.94648 -0.00002 0.01322 -0.00063 0.01258 -2.93389 D32 -0.92547 -0.00001 0.01255 -0.00053 0.01201 -0.91346 D33 0.00442 -0.00001 -0.00012 -0.00052 -0.00064 0.00378 D34 -3.14035 0.00000 -0.00019 -0.00005 -0.00024 -3.14059 D35 -3.13517 0.00000 -0.00019 -0.00026 -0.00046 -3.13562 D36 0.00324 0.00001 -0.00027 0.00021 -0.00006 0.00319 D37 -0.81134 0.00004 0.01573 0.00062 0.01636 -0.79499 D38 1.16939 0.00001 0.01547 0.00072 0.01618 1.18558 D39 1.30693 0.00006 0.01654 0.00114 0.01768 1.32460 D40 -2.99552 0.00002 0.01627 0.00123 0.01751 -2.97801 D41 -2.97579 -0.00001 0.01596 0.00031 0.01627 -2.95952 D42 -0.99505 -0.00004 0.01570 0.00041 0.01610 -0.97895 D43 -0.83953 0.00003 -0.00984 0.00075 -0.00907 -0.84860 D44 1.31706 0.00002 -0.00959 0.00071 -0.00889 1.30818 D45 -2.95517 0.00002 -0.00956 0.00064 -0.00891 -2.96408 D46 1.06798 0.00000 -0.00350 -0.00067 -0.00418 1.06380 D47 -0.88089 -0.00003 -0.00347 -0.00059 -0.00407 -0.88496 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.039005 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-1.729928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067736 -0.358414 -0.074472 2 6 0 -1.676102 -0.386055 -0.133704 3 6 0 -0.928437 0.807783 -0.101382 4 6 0 -1.602789 2.036436 -0.007664 5 6 0 -3.007839 2.053274 0.053229 6 6 0 -3.738272 0.867210 0.018068 7 1 0 0.854050 0.592960 -1.258533 8 1 0 -3.633518 -1.288354 -0.097948 9 1 0 -1.160103 -1.342349 -0.202895 10 6 0 0.555358 0.702694 -0.195605 11 6 0 -0.906732 3.368749 0.070882 12 1 0 -3.532828 3.005157 0.130940 13 1 0 -4.825215 0.892641 0.064925 14 1 0 -1.004642 3.799730 1.091201 15 8 0 0.481289 3.336427 -0.259037 16 16 0 1.436575 2.152628 0.471753 17 8 0 1.225786 2.169621 1.920409 18 1 0 -1.308198 4.089280 -0.673553 19 1 0 0.921982 -0.204120 0.325116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393168 0.000000 3 C 2.436666 1.409006 0.000000 4 C 2.808174 2.426875 1.404678 0.000000 5 C 2.415809 2.785461 2.428799 1.406470 0.000000 6 C 1.400121 2.417903 2.813001 2.434757 1.393383 7 H 4.205653 2.936900 2.135979 3.111969 4.332138 8 H 1.088783 2.155667 3.422173 3.896953 3.403058 9 H 2.150275 1.088825 2.164958 3.413250 3.874272 10 C 3.777225 2.483670 1.490492 2.543970 3.818685 11 C 4.310778 3.838273 2.566845 1.505231 2.478999 12 H 3.401781 3.875279 3.415447 2.163951 1.089832 13 H 2.161782 3.404619 3.901249 3.420171 2.156400 14 H 4.785949 4.412714 3.221771 2.162057 2.853120 15 O 5.126548 4.304291 2.899349 2.469118 3.730684 16 S 5.185799 4.062050 2.780355 3.079135 4.465182 17 O 5.367014 4.378563 3.253139 3.425791 4.628551 18 H 4.820462 4.522767 3.352585 2.178156 2.749966 19 H 4.012645 2.644552 2.151719 3.391946 4.540181 6 7 8 9 10 6 C 0.000000 7 H 4.774343 0.000000 8 H 2.161224 5.002456 0.000000 9 H 3.402636 2.986069 2.476229 0.000000 10 C 4.302090 1.109538 4.639018 2.669281 0.000000 11 C 3.778638 3.545801 5.399303 4.725843 3.052305 12 H 2.150758 5.195578 4.300786 4.964079 4.703321 13 H 1.088250 5.839127 2.490664 4.301157 5.390225 14 H 4.150183 4.388549 5.849244 5.304699 3.698797 15 O 4.896786 2.943562 6.192430 4.958656 2.635538 16 S 5.351371 2.401205 6.153922 4.405990 1.823244 17 O 5.473304 3.567873 6.296363 4.747086 2.660613 18 H 4.094549 4.152321 5.887052 5.453994 3.894899 19 H 4.791659 1.774231 4.701821 2.430934 1.108096 11 12 13 14 15 11 C 0.000000 12 H 2.651827 0.000000 13 H 4.635262 2.477367 0.000000 14 H 1.111926 2.818718 4.909296 0.000000 15 O 1.427058 4.046598 5.851156 2.060530 0.000000 16 S 2.670344 5.053507 6.400242 3.009353 1.687604 17 O 3.066968 5.152158 6.456634 2.884381 2.581802 18 H 1.111092 2.602213 4.809705 1.813930 1.985163 19 H 4.021719 5.493860 5.856693 4.508834 3.615373 16 17 18 19 16 S 0.000000 17 O 1.464010 0.000000 18 H 3.549102 4.103024 0.000000 19 H 2.416727 2.876092 4.940074 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 -2.958280 -0.860844 0.128979 2 6 0 -1.718963 -1.443915 -0.126050 3 6 0 -0.559288 -0.652287 -0.243420 4 6 0 -0.663227 0.741135 -0.099571 5 6 0 -1.918772 1.319668 0.159397 6 6 0 -3.060152 0.528301 0.271233 7 1 0 0.799995 -1.537309 -1.633202 8 1 0 -3.846335 -1.484198 0.219731 9 1 0 -1.645545 -2.524980 -0.233043 10 6 0 0.727299 -1.342443 -0.543332 11 6 0 0.511952 1.679147 -0.168911 12 1 0 -2.000862 2.400103 0.276253 13 1 0 -4.026501 0.987213 0.470873 14 1 0 0.743534 2.088429 0.838679 15 8 0 1.707027 1.099765 -0.691029 16 16 0 2.202187 -0.385349 -0.060742 17 8 0 2.227545 -0.319993 1.401589 18 1 0 0.330110 2.517975 -0.874480 19 1 0 0.770625 -2.332404 -0.047373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1492402 0.7367050 0.6153405 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 343.1072622767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000639 -0.000700 -0.000225 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079964552E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.000061108 0.000033971 0.000012229 2 6 0.000033800 0.000032080 0.000000477 3 6 0.000011539 -0.000029150 0.000003375 4 6 0.000005553 -0.000014377 0.000006868 5 6 0.000066503 0.000040830 -0.000007688 6 6 -0.000008348 -0.000074811 0.000006933 7 1 0.000041281 -0.000061587 0.000006307 8 1 -0.000001992 -0.000010130 -0.000010813 9 1 -0.000004744 -0.000007806 -0.000009079 10 6 -0.000035387 0.000186740 0.000048296 11 6 -0.000029758 0.000025970 0.000012271 12 1 -0.000010927 -0.000004096 0.000000315 13 1 -0.000008054 0.000003135 0.000004414 14 1 -0.000006640 0.000004650 0.000009600 15 8 0.000096956 -0.000125838 0.000038810 16 16 -0.000126077 0.000009790 -0.000039387 17 8 -0.000002276 0.000015752 -0.000037936 18 1 0.000009400 -0.000006513 -0.000001733 19 1 0.000030279 -0.000018609 -0.000043258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186740 RMS 0.000045127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141271 RMS 0.000022451 Search for a local minimum. Step number 42 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 40 41 42 DE= -1.51D-06 DEPred=-1.73D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 7.1782D-01 2.0077D-01 Trust test= 8.75D-01 RLast= 6.69D-02 DXMaxT set to 4.27D-01 ITU= 1 -1 1 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00038 0.00358 0.01029 0.01344 0.01447 Eigenvalues --- 0.01668 0.01779 0.02046 0.02594 0.02836 Eigenvalues --- 0.03081 0.04257 0.05025 0.06384 0.06509 Eigenvalues --- 0.07873 0.09589 0.11366 0.12056 0.12710 Eigenvalues --- 0.13637 0.15847 0.15919 0.16000 0.16068 Eigenvalues --- 0.18435 0.20638 0.21380 0.21991 0.22530 Eigenvalues --- 0.23705 0.24437 0.30320 0.32358 0.33274 Eigenvalues --- 0.33355 0.33684 0.33861 0.36080 0.37115 Eigenvalues --- 0.37410 0.38336 0.40986 0.43896 0.46519 Eigenvalues --- 0.47679 0.48948 0.50892 0.51682 0.53895 Eigenvalues --- 0.74163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-9.48794088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42222 -0.06640 -0.43554 0.07602 0.00370 Iteration 1 RMS(Cart)= 0.00178948 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63271 0.00004 -0.00001 0.00012 0.00011 2.63282 R2 2.64584 -0.00004 -0.00020 0.00010 -0.00010 2.64574 R3 2.05750 0.00001 0.00003 0.00002 0.00005 2.05756 R4 2.66264 0.00000 -0.00004 -0.00007 -0.00012 2.66252 R5 2.05758 0.00001 -0.00001 0.00000 -0.00001 2.05757 R6 2.65446 -0.00002 0.00004 0.00004 0.00008 2.65454 R7 2.81662 -0.00001 -0.00005 -0.00008 -0.00013 2.81649 R8 2.65784 -0.00002 -0.00004 -0.00005 -0.00009 2.65775 R9 2.84448 -0.00001 0.00005 0.00000 0.00005 2.84453 R10 2.63311 0.00005 -0.00001 0.00014 0.00013 2.63325 R11 2.05948 0.00000 -0.00002 0.00000 -0.00002 2.05946 R12 2.05649 0.00001 0.00003 0.00002 0.00005 2.05654 R13 2.09672 0.00001 0.00002 0.00003 0.00005 2.09677 R14 3.44543 -0.00009 -0.00029 0.00001 -0.00028 3.44515 R15 2.09400 0.00000 -0.00002 0.00007 0.00005 2.09405 R16 2.10124 0.00001 0.00006 -0.00001 0.00005 2.10128 R17 2.69675 0.00002 0.00000 0.00006 0.00006 2.69681 R18 2.09966 -0.00001 -0.00001 -0.00001 -0.00002 2.09964 R19 3.18911 -0.00014 -0.00021 -0.00018 -0.00039 3.18872 R20 2.76658 -0.00004 -0.00016 0.00004 -0.00012 2.76646 A1 2.09274 -0.00001 0.00002 -0.00003 -0.00001 2.09272 A2 2.09579 0.00000 0.00005 -0.00009 -0.00004 2.09575 A3 2.09465 0.00001 -0.00007 0.00012 0.00005 2.09471 A4 2.10861 0.00001 0.00000 0.00002 0.00002 2.10863 A5 2.08692 -0.00001 -0.00001 -0.00004 -0.00005 2.08687 A6 2.08765 0.00000 0.00001 0.00002 0.00003 2.08768 A7 2.08048 -0.00001 0.00000 0.00000 0.00000 2.08048 A8 2.05676 0.00003 0.00038 0.00000 0.00038 2.05714 A9 2.14576 -0.00002 -0.00037 0.00000 -0.00038 2.14538 A10 2.08627 0.00000 -0.00005 0.00004 0.00000 2.08627 A11 2.15998 0.00000 0.00019 -0.00001 0.00018 2.16016 A12 2.03656 0.00000 -0.00014 -0.00003 -0.00017 2.03639 A13 2.10878 0.00001 0.00001 -0.00001 0.00001 2.10878 A14 2.08837 0.00001 0.00003 0.00006 0.00009 2.08846 A15 2.08604 -0.00002 -0.00005 -0.00005 -0.00010 2.08594 A16 2.08948 -0.00001 0.00002 -0.00003 -0.00001 2.08947 A17 2.09629 0.00001 -0.00007 0.00012 0.00005 2.09634 A18 2.09741 0.00000 0.00005 -0.00008 -0.00004 2.09737 A19 1.91296 0.00003 0.00023 0.00024 0.00048 1.91344 A20 1.98443 0.00000 -0.00047 0.00008 -0.00040 1.98403 A21 1.93624 0.00000 0.00023 0.00001 0.00024 1.93648 A22 1.87464 0.00000 0.00017 0.00012 0.00030 1.87494 A23 1.85478 -0.00005 -0.00038 -0.00048 -0.00087 1.85391 A24 1.89534 0.00000 0.00022 -0.00001 0.00021 1.89556 A25 1.92862 0.00001 -0.00008 0.00007 -0.00002 1.92861 A26 2.00167 -0.00002 0.00034 -0.00010 0.00024 2.00191 A27 1.95190 0.00000 -0.00009 -0.00004 -0.00013 1.95177 A28 1.88238 0.00001 -0.00020 0.00004 -0.00016 1.88222 A29 1.90883 0.00000 -0.00001 0.00006 0.00005 1.90888 A30 1.78363 0.00001 0.00005 -0.00003 0.00002 1.78365 A31 2.05596 0.00001 0.00043 -0.00005 0.00038 2.05634 A32 1.69688 0.00002 -0.00024 -0.00005 -0.00030 1.69658 A33 1.87741 0.00002 0.00012 0.00002 0.00014 1.87755 A34 1.91649 -0.00001 0.00021 -0.00005 0.00017 1.91666 D1 0.00028 0.00000 -0.00003 0.00014 0.00011 0.00039 D2 3.13873 0.00000 0.00008 0.00013 0.00021 3.13894 D3 -3.13906 0.00000 0.00018 -0.00023 -0.00005 -3.13911 D4 -0.00060 0.00000 0.00029 -0.00024 0.00005 -0.00056 D5 -0.00237 0.00000 0.00011 0.00007 0.00018 -0.00218 D6 -3.14118 0.00000 -0.00010 0.00021 0.00011 -3.14107 D7 3.13697 0.00001 -0.00009 0.00044 0.00034 3.13732 D8 -0.00184 0.00000 -0.00031 0.00058 0.00027 -0.00157 D9 0.00042 0.00000 -0.00003 -0.00037 -0.00040 0.00002 D10 -3.12111 0.00000 -0.00016 -0.00039 -0.00055 -3.12166 D11 -3.13803 -0.00001 -0.00014 -0.00036 -0.00050 -3.13853 D12 0.02362 -0.00001 -0.00026 -0.00039 -0.00065 0.02297 D13 0.00095 0.00000 0.00001 0.00040 0.00041 0.00136 D14 3.11234 0.00000 0.00009 0.00053 0.00062 3.11296 D15 3.12141 0.00000 0.00015 0.00042 0.00057 3.12198 D16 -0.05039 0.00000 0.00023 0.00056 0.00078 -0.04960 D17 1.42667 -0.00003 0.00276 -0.00094 0.00182 1.42849 D18 -2.75842 0.00000 0.00284 -0.00055 0.00228 -2.75614 D19 -0.61620 0.00001 0.00295 -0.00050 0.00245 -0.61375 D20 -1.69406 -0.00003 0.00263 -0.00097 0.00167 -1.69239 D21 0.40404 0.00000 0.00270 -0.00058 0.00212 0.40616 D22 2.54626 0.00001 0.00282 -0.00053 0.00229 2.54855 D23 -0.00307 0.00000 0.00008 -0.00020 -0.00012 -0.00319 D24 3.13633 0.00000 -0.00006 -0.00012 -0.00018 3.13615 D25 -3.11656 0.00000 0.00000 -0.00032 -0.00032 -3.11689 D26 0.02284 0.00000 -0.00014 -0.00024 -0.00039 0.02245 D27 -1.89477 0.00000 -0.00318 -0.00013 -0.00330 -1.89808 D28 0.23711 -0.00001 -0.00326 -0.00009 -0.00336 0.23375 D29 2.25754 -0.00001 -0.00304 -0.00023 -0.00327 2.25427 D30 1.21741 0.00000 -0.00310 0.00000 -0.00309 1.21432 D31 -2.93389 -0.00001 -0.00318 0.00004 -0.00314 -2.93704 D32 -0.91346 -0.00001 -0.00296 -0.00010 -0.00306 -0.91652 D33 0.00378 -0.00001 -0.00014 -0.00004 -0.00018 0.00360 D34 -3.14059 0.00000 0.00007 -0.00018 -0.00011 -3.14070 D35 -3.13562 0.00000 0.00000 -0.00012 -0.00012 -3.13574 D36 0.00319 0.00000 0.00022 -0.00026 -0.00004 0.00314 D37 -0.79499 -0.00002 -0.00253 0.00018 -0.00235 -0.79734 D38 1.18558 -0.00002 -0.00236 0.00011 -0.00225 1.18333 D39 1.32460 0.00002 -0.00241 0.00062 -0.00179 1.32281 D40 -2.97801 0.00002 -0.00225 0.00056 -0.00169 -2.97970 D41 -2.95952 -0.00003 -0.00266 0.00012 -0.00254 -2.96206 D42 -0.97895 -0.00003 -0.00249 0.00005 -0.00244 -0.98139 D43 -0.84860 -0.00001 0.00300 -0.00033 0.00266 -0.84594 D44 1.30818 -0.00001 0.00297 -0.00028 0.00268 1.31086 D45 -2.96408 0.00000 0.00289 -0.00021 0.00268 -2.96140 D46 1.06380 0.00003 -0.00019 0.00025 0.00006 1.06386 D47 -0.88496 0.00000 -0.00028 0.00027 -0.00001 -0.88497 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.006665 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-1.447112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067594 -0.358369 -0.073783 2 6 0 -1.675939 -0.386039 -0.133922 3 6 0 -0.928229 0.807705 -0.101844 4 6 0 -1.602501 2.036435 -0.007934 5 6 0 -3.007461 2.053324 0.053880 6 6 0 -3.738000 0.867225 0.019303 7 1 0 0.854715 0.595249 -1.259293 8 1 0 -3.633396 -1.288333 -0.097134 9 1 0 -1.160064 -1.342350 -0.203734 10 6 0 0.555514 0.703088 -0.196288 11 6 0 -0.906578 3.368906 0.069626 12 1 0 -3.532449 3.005168 0.131911 13 1 0 -4.824931 0.892736 0.066978 14 1 0 -1.006627 3.801756 1.088972 15 8 0 0.482194 3.336285 -0.257220 16 16 0 1.435766 2.151895 0.474376 17 8 0 1.222259 2.167492 1.922585 18 1 0 -1.306589 4.087983 -0.676983 19 1 0 0.922537 -0.204857 0.322234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393229 0.000000 3 C 2.436677 1.408944 0.000000 4 C 2.808188 2.426859 1.404720 0.000000 5 C 2.415817 2.785447 2.428790 1.406421 0.000000 6 C 1.400067 2.417901 2.813011 2.434779 1.393454 7 H 4.207058 2.938298 2.136286 3.111403 4.332068 8 H 1.088811 2.155719 3.422181 3.896995 3.403126 9 H 2.150297 1.088821 2.164916 3.413249 3.874253 10 C 3.777382 2.483842 1.490423 2.543682 3.818444 11 C 4.310816 3.838354 2.567026 1.505259 2.478853 12 H 3.401732 3.875253 3.415472 2.163955 1.089821 13 H 2.161783 3.404670 3.901283 3.420192 2.156463 14 H 4.786044 4.413737 3.223124 2.162088 2.851626 15 O 5.126901 4.304467 2.899509 2.469353 3.731014 16 S 5.184800 4.061261 2.779811 3.078476 4.464169 17 O 5.363609 4.375991 3.251451 3.423937 4.625541 18 H 4.820273 4.521970 3.351741 2.178082 2.750811 19 H 4.012673 2.644425 2.151850 3.392376 4.540515 6 7 8 9 10 6 C 0.000000 7 H 4.775124 0.000000 8 H 2.161233 5.004162 0.000000 9 H 3.402605 2.987947 2.476218 0.000000 10 C 4.302056 1.109563 4.639241 2.669659 0.000000 11 C 3.778610 3.544200 5.399372 4.725983 3.052051 12 H 2.150752 5.195226 4.300791 4.964049 4.703056 13 H 1.088275 5.840023 2.490732 4.301179 5.390219 14 H 4.149224 4.388693 5.849424 5.306265 3.700530 15 O 4.897219 2.942143 6.192802 4.958780 2.634923 16 S 5.350264 2.401327 6.152901 4.405441 1.823095 17 O 5.469675 3.568106 6.292804 4.745069 2.660573 18 H 4.095101 4.148435 5.886852 5.452884 3.893072 19 H 4.791840 1.773695 4.701736 2.430588 1.108122 11 12 13 14 15 11 C 0.000000 12 H 2.651675 0.000000 13 H 4.635182 2.477316 0.000000 14 H 1.111951 2.816078 4.907781 0.000000 15 O 1.427088 4.047026 5.851633 2.060457 0.000000 16 S 2.670490 5.052575 6.399045 3.010823 1.687399 17 O 3.067377 5.149317 6.452658 2.886808 2.581729 18 H 1.111082 2.604083 4.810593 1.813973 1.985194 19 H 4.022593 5.494305 5.856898 4.512483 3.615156 16 17 18 19 16 S 0.000000 17 O 1.463946 0.000000 18 H 3.548884 4.103792 0.000000 19 H 2.416780 2.877324 4.939221 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 -2.957790 -0.860713 0.129291 2 6 0 -1.718648 -1.443766 -0.126960 3 6 0 -0.559024 -0.652224 -0.244678 4 6 0 -0.662798 0.741211 -0.100426 5 6 0 -1.918056 1.319699 0.159762 6 6 0 -3.059443 0.528317 0.272291 7 1 0 0.801310 -1.535057 -1.635295 8 1 0 -3.845840 -1.484094 0.220246 9 1 0 -1.645463 -2.524766 -0.234723 10 6 0 0.727613 -1.341884 -0.545165 11 6 0 0.512173 1.679450 -0.170815 12 1 0 -2.000086 2.400074 0.277111 13 1 0 -4.025591 0.987254 0.472987 14 1 0 0.742621 2.091175 0.836067 15 8 0 1.708149 1.099489 -0.690300 16 16 0 2.201751 -0.385592 -0.059265 17 8 0 2.224305 -0.320627 1.403065 18 1 0 0.330619 2.516519 -0.878527 19 1 0 0.770620 -2.333060 -0.051551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483239 0.7369933 0.6156321 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 343.1201466769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000122 0.000052 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082130249E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033679 0.000013587 -0.000003937 2 6 0.000013489 0.000013520 0.000001590 3 6 -0.000001584 0.000006867 -0.000009334 4 6 0.000003420 0.000008352 0.000004841 5 6 0.000022884 -0.000000788 -0.000002758 6 6 -0.000006380 -0.000034284 0.000004546 7 1 0.000007219 -0.000019171 0.000004209 8 1 0.000006404 0.000003092 -0.000003745 9 1 -0.000002496 -0.000009353 0.000000821 10 6 0.000008754 0.000058975 0.000016169 11 6 -0.000021024 0.000002976 0.000026075 12 1 -0.000009512 0.000002669 -0.000000975 13 1 0.000006550 0.000003517 0.000003658 14 1 0.000004055 -0.000001676 -0.000005597 15 8 0.000045311 -0.000059536 0.000012446 16 16 -0.000059757 0.000004550 -0.000042723 17 8 -0.000001694 0.000013220 0.000014307 18 1 0.000007515 -0.000002645 -0.000004244 19 1 0.000010524 -0.000003871 -0.000015347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059757 RMS 0.000019407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066134 RMS 0.000010245 Search for a local minimum. Step number 43 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 40 41 42 43 DE= -2.17D-07 DEPred=-1.45D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.20D-02 DXMaxT set to 4.27D-01 ITU= 0 1 -1 1 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00039 0.00380 0.00956 0.01339 0.01437 Eigenvalues --- 0.01672 0.01797 0.02055 0.02589 0.02826 Eigenvalues --- 0.03077 0.04241 0.05014 0.05301 0.06567 Eigenvalues --- 0.07820 0.09608 0.10892 0.12046 0.12709 Eigenvalues --- 0.13750 0.15598 0.15911 0.16000 0.16055 Eigenvalues --- 0.18755 0.20509 0.21414 0.21992 0.22385 Eigenvalues --- 0.23836 0.24630 0.29287 0.31872 0.32997 Eigenvalues --- 0.33354 0.33684 0.33875 0.35692 0.37160 Eigenvalues --- 0.37399 0.38030 0.40484 0.42519 0.45360 Eigenvalues --- 0.47684 0.50323 0.51105 0.51173 0.53148 Eigenvalues --- 0.74293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.19140217D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51116 -0.58282 -0.02724 0.09341 0.00550 Iteration 1 RMS(Cart)= 0.00050525 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00001 0.00005 0.00001 0.00006 2.63288 R2 2.64574 -0.00002 -0.00004 -0.00007 -0.00010 2.64564 R3 2.05756 -0.00001 0.00002 -0.00003 -0.00001 2.05755 R4 2.66252 0.00000 -0.00002 -0.00001 -0.00003 2.66249 R5 2.05757 0.00001 0.00001 0.00001 0.00002 2.05759 R6 2.65454 -0.00001 0.00002 0.00003 0.00005 2.65458 R7 2.81649 0.00000 -0.00002 0.00002 -0.00001 2.81648 R8 2.65775 0.00000 -0.00004 -0.00001 -0.00005 2.65770 R9 2.84453 -0.00001 0.00000 -0.00002 -0.00001 2.84451 R10 2.63325 0.00001 0.00006 0.00000 0.00006 2.63331 R11 2.05946 0.00001 0.00000 0.00002 0.00002 2.05948 R12 2.05654 -0.00001 0.00002 -0.00003 -0.00001 2.05653 R13 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 R14 3.44515 -0.00004 -0.00006 -0.00009 -0.00015 3.44500 R15 2.09405 0.00000 0.00002 -0.00002 0.00000 2.09405 R16 2.10128 -0.00001 0.00000 -0.00001 -0.00001 2.10127 R17 2.69681 0.00001 0.00003 0.00004 0.00007 2.69687 R18 2.09964 0.00000 -0.00002 -0.00001 -0.00003 2.09961 R19 3.18872 -0.00007 -0.00009 -0.00011 -0.00019 3.18853 R20 2.76646 0.00001 -0.00002 0.00007 0.00005 2.76651 A1 2.09272 0.00000 -0.00001 0.00000 -0.00001 2.09271 A2 2.09575 0.00000 -0.00002 -0.00003 -0.00005 2.09570 A3 2.09471 0.00001 0.00003 0.00003 0.00006 2.09477 A4 2.10863 0.00001 0.00003 0.00001 0.00004 2.10867 A5 2.08687 -0.00001 -0.00004 -0.00004 -0.00008 2.08679 A6 2.08768 0.00000 0.00001 0.00004 0.00004 2.08772 A7 2.08048 0.00000 -0.00002 -0.00001 -0.00003 2.08045 A8 2.05714 0.00000 0.00002 -0.00002 0.00000 2.05714 A9 2.14538 0.00000 0.00001 0.00003 0.00004 2.14542 A10 2.08627 0.00000 0.00001 -0.00002 -0.00002 2.08625 A11 2.16016 -0.00001 0.00002 -0.00006 -0.00003 2.16013 A12 2.03639 0.00001 -0.00003 0.00008 0.00005 2.03644 A13 2.10878 0.00001 0.00002 0.00002 0.00004 2.10882 A14 2.08846 0.00000 0.00003 0.00003 0.00006 2.08852 A15 2.08594 -0.00001 -0.00005 -0.00004 -0.00009 2.08584 A16 2.08947 0.00000 -0.00002 0.00000 -0.00001 2.08946 A17 2.09634 0.00001 0.00003 0.00003 0.00006 2.09639 A18 2.09737 0.00000 -0.00001 -0.00003 -0.00005 2.09733 A19 1.91344 0.00001 0.00017 -0.00006 0.00012 1.91356 A20 1.98403 0.00000 0.00009 0.00004 0.00013 1.98417 A21 1.93648 0.00000 -0.00002 0.00004 0.00002 1.93650 A22 1.87494 0.00000 0.00008 0.00000 0.00008 1.87501 A23 1.85391 -0.00001 -0.00036 -0.00007 -0.00042 1.85349 A24 1.89556 0.00000 0.00000 0.00004 0.00004 1.89559 A25 1.92861 0.00001 0.00006 0.00004 0.00009 1.92870 A26 2.00191 -0.00001 -0.00012 -0.00009 -0.00020 2.00170 A27 1.95177 0.00000 -0.00001 0.00006 0.00005 1.95182 A28 1.88222 0.00000 0.00007 -0.00001 0.00006 1.88228 A29 1.90888 0.00000 0.00002 0.00002 0.00005 1.90893 A30 1.78365 0.00000 -0.00002 -0.00002 -0.00004 1.78360 A31 2.05634 0.00000 -0.00010 -0.00008 -0.00018 2.05616 A32 1.69658 0.00000 0.00003 -0.00001 0.00002 1.69659 A33 1.87755 0.00002 -0.00003 0.00006 0.00003 1.87758 A34 1.91666 -0.00001 -0.00012 -0.00007 -0.00018 1.91648 D1 0.00039 0.00000 0.00008 -0.00016 -0.00008 0.00031 D2 3.13894 0.00000 0.00014 -0.00021 -0.00007 3.13887 D3 -3.13911 0.00000 -0.00002 0.00000 -0.00002 -3.13914 D4 -0.00056 0.00000 0.00004 -0.00005 -0.00002 -0.00057 D5 -0.00218 0.00000 0.00013 0.00012 0.00025 -0.00193 D6 -3.14107 0.00000 0.00006 0.00008 0.00013 -3.14093 D7 3.13732 0.00000 0.00023 -0.00004 0.00020 3.13752 D8 -0.00157 0.00000 0.00016 -0.00008 0.00008 -0.00149 D9 0.00002 0.00000 -0.00029 0.00014 -0.00015 -0.00013 D10 -3.12166 0.00000 -0.00040 0.00010 -0.00030 -3.12196 D11 -3.13853 0.00000 -0.00035 0.00019 -0.00016 -3.13869 D12 0.02297 0.00000 -0.00046 0.00015 -0.00031 0.02267 D13 0.00136 0.00000 0.00029 -0.00009 0.00020 0.00156 D14 3.11296 0.00000 0.00043 -0.00013 0.00030 3.11326 D15 3.12198 0.00000 0.00040 -0.00004 0.00036 3.12233 D16 -0.04960 0.00000 0.00055 -0.00009 0.00046 -0.04915 D17 1.42849 -0.00001 -0.00092 -0.00016 -0.00108 1.42741 D18 -2.75614 0.00000 -0.00063 -0.00018 -0.00081 -2.75695 D19 -0.61375 0.00000 -0.00058 -0.00007 -0.00065 -0.61440 D20 -1.69239 -0.00001 -0.00104 -0.00020 -0.00124 -1.69363 D21 0.40616 0.00000 -0.00074 -0.00022 -0.00097 0.40519 D22 2.54855 0.00000 -0.00069 -0.00011 -0.00080 2.54775 D23 -0.00319 0.00000 -0.00008 0.00005 -0.00003 -0.00322 D24 3.13615 0.00000 -0.00014 0.00013 -0.00001 3.13614 D25 -3.11689 0.00000 -0.00022 0.00010 -0.00012 -3.11701 D26 0.02245 0.00000 -0.00028 0.00018 -0.00010 0.02236 D27 -1.89808 0.00000 0.00002 0.00051 0.00052 -1.89755 D28 0.23375 0.00000 0.00007 0.00046 0.00052 0.23428 D29 2.25427 -0.00001 -0.00005 0.00041 0.00036 2.25464 D30 1.21432 0.00000 0.00016 0.00046 0.00062 1.21494 D31 -2.93704 0.00000 0.00021 0.00041 0.00062 -2.93642 D32 -0.91652 -0.00001 0.00010 0.00036 0.00046 -0.91606 D33 0.00360 0.00000 -0.00013 -0.00007 -0.00020 0.00340 D34 -3.14070 0.00000 -0.00006 -0.00002 -0.00008 -3.14078 D35 -3.13574 0.00000 -0.00007 -0.00015 -0.00022 -3.13596 D36 0.00314 0.00000 0.00000 -0.00011 -0.00010 0.00304 D37 -0.79734 -0.00001 0.00035 0.00015 0.00051 -0.79683 D38 1.18333 -0.00001 0.00023 0.00009 0.00032 1.18365 D39 1.32281 0.00000 0.00069 0.00010 0.00079 1.32361 D40 -2.97970 0.00000 0.00057 0.00004 0.00061 -2.97909 D41 -2.96206 -0.00001 0.00031 0.00004 0.00036 -2.96171 D42 -0.98139 -0.00001 0.00019 -0.00001 0.00018 -0.98122 D43 -0.84594 -0.00001 -0.00040 -0.00051 -0.00091 -0.84685 D44 1.31086 -0.00001 -0.00035 -0.00053 -0.00088 1.30998 D45 -2.96140 -0.00001 -0.00031 -0.00052 -0.00083 -2.96223 D46 1.06386 0.00002 0.00019 0.00021 0.00041 1.06427 D47 -0.88497 -0.00001 0.00025 0.00017 0.00042 -0.88455 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002039 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.741038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067685 -0.358342 -0.074151 2 6 0 -1.675998 -0.385995 -0.134269 3 6 0 -0.928254 0.807698 -0.101846 4 6 0 -1.602541 2.036438 -0.007788 5 6 0 -3.007474 2.053290 0.054065 6 6 0 -3.738049 0.867180 0.019354 7 1 0 0.855048 0.594170 -1.258716 8 1 0 -3.633437 -1.288323 -0.097799 9 1 0 -1.160193 -1.342337 -0.204343 10 6 0 0.555507 0.703025 -0.195897 11 6 0 -0.906582 3.368883 0.069762 12 1 0 -3.532540 3.005093 0.132217 13 1 0 -4.824967 0.892747 0.067142 14 1 0 -1.005983 3.801512 1.089259 15 8 0 0.482016 3.336077 -0.257959 16 16 0 1.435778 2.152132 0.473875 17 8 0 1.222433 2.168535 1.922126 18 1 0 -1.306882 4.088155 -0.676483 19 1 0 0.922431 -0.204641 0.323180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.436715 1.408927 0.000000 4 C 2.808206 2.426844 1.404746 0.000000 5 C 2.415789 2.785393 2.428778 1.406395 0.000000 6 C 1.400013 2.417872 2.813037 2.434809 1.393485 7 H 4.206935 2.937906 2.136377 3.112025 4.332609 8 H 1.088806 2.155712 3.422183 3.897008 3.403127 9 H 2.150284 1.088832 2.164937 3.413272 3.874211 10 C 3.777412 2.483823 1.490419 2.543726 3.818446 11 C 4.310833 3.838325 2.567019 1.505252 2.478866 12 H 3.401672 3.875208 3.415499 2.163976 1.089830 13 H 2.161765 3.404666 3.901302 3.420186 2.156458 14 H 4.786285 4.413746 3.222995 2.162147 2.851995 15 O 5.126684 4.304201 2.899299 2.469216 3.730877 16 S 5.184977 4.061413 2.779857 3.078435 4.464135 17 O 5.364265 4.376675 3.251737 3.423812 4.625478 18 H 4.820225 4.521975 3.351860 2.178098 2.750707 19 H 4.012795 2.644614 2.151863 3.392265 4.540356 6 7 8 9 10 6 C 0.000000 7 H 4.775409 0.000000 8 H 2.161218 5.003799 0.000000 9 H 3.402550 2.987132 2.476127 0.000000 10 C 4.302081 1.109575 4.639218 2.669683 0.000000 11 C 3.778659 3.545029 5.399387 4.725997 3.052061 12 H 2.150730 5.195977 4.300756 4.964015 4.703116 13 H 1.088268 5.840343 2.490786 4.301147 5.390239 14 H 4.149600 4.389017 5.849704 5.306258 3.700067 15 O 4.897071 2.942571 6.192550 4.958557 2.634808 16 S 5.350343 2.401326 6.153087 4.405719 1.823015 17 O 5.469958 3.568102 6.293603 4.746051 2.660551 18 H 4.095051 4.149803 5.886786 5.452951 3.893399 19 H 4.791784 1.773425 4.701864 2.431041 1.108122 11 12 13 14 15 11 C 0.000000 12 H 2.651773 0.000000 13 H 4.635190 2.477217 0.000000 14 H 1.111946 2.816684 4.908184 0.000000 15 O 1.427124 4.047030 5.851463 2.060526 0.000000 16 S 2.670289 5.052570 6.399094 3.010207 1.687296 17 O 3.066724 5.149114 6.452878 2.885501 2.581499 18 H 1.111068 2.603954 4.810461 1.813988 1.985180 19 H 4.022386 5.494145 5.856825 4.511643 3.615021 16 17 18 19 16 S 0.000000 17 O 1.463972 0.000000 18 H 3.548759 4.103065 0.000000 19 H 2.416736 2.877255 4.939359 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 -2.957988 -0.860497 0.129130 2 6 0 -1.718838 -1.443694 -0.126914 3 6 0 -0.559088 -0.652333 -0.244398 4 6 0 -0.662754 0.741152 -0.100300 5 6 0 -1.917967 1.319744 0.159733 6 6 0 -3.059476 0.528479 0.272242 7 1 0 0.801232 -1.536702 -1.634193 8 1 0 -3.846096 -1.483820 0.219870 9 1 0 -1.645843 -2.524717 -0.234691 10 6 0 0.727564 -1.342220 -0.544281 11 6 0 0.512312 1.679250 -0.170838 12 1 0 -1.999993 2.400140 0.276981 13 1 0 -4.025549 0.987574 0.472897 14 1 0 0.743256 2.090705 0.836034 15 8 0 1.707916 1.099010 -0.690970 16 16 0 2.201756 -0.385648 -0.059400 17 8 0 2.224711 -0.319703 1.402906 18 1 0 0.330729 2.516468 -0.878345 19 1 0 0.770572 -2.333015 -0.049901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486269 0.7369602 0.6156180 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 343.1219360722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 -0.000018 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082628103E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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 -0.000005313 -0.000008997 0.000001710 2 6 0.000009824 0.000002562 -0.000001618 3 6 -0.000006449 0.000009288 -0.000000741 4 6 -0.000002006 0.000001558 0.000001854 5 6 0.000005266 -0.000000792 -0.000000711 6 6 -0.000009625 0.000000838 -0.000005522 7 1 -0.000005347 0.000000344 0.000000278 8 1 0.000002804 0.000001519 -0.000002857 9 1 -0.000000609 -0.000002076 0.000001976 10 6 0.000017308 0.000017287 -0.000008201 11 6 -0.000004329 -0.000001034 0.000016124 12 1 -0.000001416 0.000002305 0.000001205 13 1 0.000002354 0.000001638 0.000003989 14 1 0.000002028 -0.000003281 -0.000006013 15 8 0.000013528 -0.000016723 0.000000118 16 16 -0.000025282 -0.000005114 -0.000011604 17 8 0.000003163 0.000006993 0.000008688 18 1 0.000001651 0.000000653 -0.000004617 19 1 0.000002449 -0.000006969 0.000005942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025282 RMS 0.000007381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018503 RMS 0.000004040 Search for a local minimum. Step number 44 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 37 38 39 40 41 42 43 44 DE= -4.98D-08 DEPred=-3.74D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.55D-03 DXMaxT set to 4.27D-01 ITU= 0 0 1 -1 1 1 -1 0 0 1 1 -1 1 1 1 1 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00037 0.00373 0.00865 0.01324 0.01485 Eigenvalues --- 0.01679 0.01793 0.02067 0.02598 0.02859 Eigenvalues --- 0.03092 0.04258 0.04991 0.05111 0.06572 Eigenvalues --- 0.07759 0.09698 0.11100 0.12039 0.12724 Eigenvalues --- 0.13935 0.15523 0.15915 0.16000 0.16047 Eigenvalues --- 0.18848 0.20716 0.21487 0.21992 0.22534 Eigenvalues --- 0.23901 0.24681 0.27603 0.31597 0.32756 Eigenvalues --- 0.33354 0.33685 0.33871 0.35371 0.37046 Eigenvalues --- 0.37401 0.37786 0.39542 0.41979 0.45326 Eigenvalues --- 0.47670 0.49768 0.51140 0.52000 0.54035 Eigenvalues --- 0.74386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.04578686D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29313 -0.33116 0.00373 0.01217 0.02213 Iteration 1 RMS(Cart)= 0.00033456 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00001 0.00001 0.00001 0.00002 2.63290 R2 2.64564 0.00001 -0.00002 0.00002 0.00000 2.64564 R3 2.05755 0.00000 -0.00001 0.00000 -0.00001 2.05754 R4 2.66249 0.00000 0.00000 -0.00001 -0.00001 2.66248 R5 2.05759 0.00000 0.00001 0.00000 0.00001 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65459 R7 2.81648 0.00000 0.00001 0.00001 0.00002 2.81650 R8 2.65770 0.00000 -0.00001 -0.00001 -0.00002 2.65768 R9 2.84451 0.00000 -0.00001 0.00000 -0.00001 2.84450 R10 2.63331 0.00001 0.00001 0.00001 0.00002 2.63333 R11 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R12 2.05653 0.00000 -0.00001 0.00000 -0.00001 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09680 R14 3.44500 -0.00002 -0.00001 -0.00005 -0.00006 3.44494 R15 2.09405 0.00001 -0.00001 0.00003 0.00003 2.09407 R16 2.10127 -0.00001 -0.00001 -0.00001 -0.00002 2.10125 R17 2.69687 0.00000 0.00002 0.00001 0.00003 2.69690 R18 2.09961 0.00000 -0.00001 0.00001 0.00000 2.09962 R19 3.18853 -0.00002 -0.00001 -0.00002 -0.00003 3.18850 R20 2.76651 0.00001 0.00003 -0.00001 0.00002 2.76653 A1 2.09271 0.00000 0.00000 0.00000 -0.00001 2.09270 A2 2.09570 0.00000 -0.00001 -0.00001 -0.00002 2.09568 A3 2.09477 0.00000 0.00002 0.00001 0.00003 2.09479 A4 2.10867 0.00000 0.00001 0.00000 0.00001 2.10868 A5 2.08679 0.00000 -0.00002 -0.00001 -0.00003 2.08676 A6 2.08772 0.00000 0.00001 0.00000 0.00002 2.08774 A7 2.08045 0.00000 -0.00001 0.00000 -0.00001 2.08044 A8 2.05714 -0.00001 -0.00003 -0.00002 -0.00005 2.05709 A9 2.14542 0.00000 0.00004 0.00001 0.00005 2.14547 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16013 -0.00001 -0.00003 -0.00002 -0.00005 2.16008 A12 2.03644 0.00001 0.00003 0.00002 0.00005 2.03649 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08852 0.00000 0.00001 -0.00001 0.00000 2.08853 A15 2.08584 0.00000 -0.00002 0.00000 -0.00002 2.08583 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09639 0.00000 0.00002 0.00001 0.00003 2.09642 A18 2.09733 0.00000 -0.00001 -0.00001 -0.00002 2.09731 A19 1.91356 0.00000 0.00000 -0.00003 -0.00003 1.91353 A20 1.98417 0.00000 0.00006 0.00002 0.00008 1.98425 A21 1.93650 0.00000 -0.00001 -0.00002 -0.00002 1.93648 A22 1.87501 0.00000 0.00001 0.00001 0.00002 1.87503 A23 1.85349 0.00000 -0.00006 0.00001 -0.00005 1.85344 A24 1.89559 0.00000 -0.00001 0.00001 0.00000 1.89559 A25 1.92870 0.00000 0.00003 0.00000 0.00004 1.92874 A26 2.00170 0.00000 -0.00010 -0.00001 -0.00011 2.00159 A27 1.95182 0.00000 0.00002 0.00000 0.00002 1.95184 A28 1.88228 0.00000 0.00004 0.00001 0.00005 1.88233 A29 1.90893 0.00000 0.00002 0.00001 0.00003 1.90895 A30 1.78360 0.00000 -0.00002 -0.00001 -0.00003 1.78357 A31 2.05616 0.00000 -0.00013 0.00000 -0.00012 2.05604 A32 1.69659 0.00000 0.00000 0.00001 0.00000 1.69660 A33 1.87758 0.00001 0.00000 0.00005 0.00005 1.87763 A34 1.91648 0.00000 -0.00008 0.00000 -0.00008 1.91640 D1 0.00031 0.00000 -0.00003 0.00000 -0.00002 0.00028 D2 3.13887 0.00000 -0.00003 0.00000 -0.00003 3.13884 D3 -3.13914 0.00000 -0.00001 -0.00006 -0.00007 -3.13920 D4 -0.00057 0.00000 -0.00001 -0.00006 -0.00007 -0.00064 D5 -0.00193 0.00000 0.00007 -0.00003 0.00003 -0.00190 D6 -3.14093 0.00000 0.00004 0.00005 0.00009 -3.14084 D7 3.13752 0.00000 0.00005 0.00003 0.00008 3.13759 D8 -0.00149 0.00000 0.00002 0.00011 0.00014 -0.00135 D9 -0.00013 0.00000 -0.00004 0.00001 -0.00003 -0.00016 D10 -3.12196 0.00000 -0.00006 0.00006 0.00000 -3.12196 D11 -3.13869 0.00000 -0.00003 0.00001 -0.00002 -3.13871 D12 0.02267 0.00000 -0.00006 0.00006 0.00000 0.02267 D13 0.00156 0.00000 0.00005 0.00001 0.00007 0.00163 D14 3.11326 0.00000 0.00007 0.00003 0.00010 3.11337 D15 3.12233 0.00000 0.00008 -0.00004 0.00004 3.12238 D16 -0.04915 0.00000 0.00010 -0.00002 0.00008 -0.04907 D17 1.42741 0.00000 -0.00048 -0.00011 -0.00059 1.42683 D18 -2.75695 0.00000 -0.00043 -0.00011 -0.00053 -2.75749 D19 -0.61440 0.00000 -0.00040 -0.00009 -0.00049 -0.61489 D20 -1.69363 0.00000 -0.00051 -0.00006 -0.00056 -1.69419 D21 0.40519 0.00000 -0.00045 -0.00006 -0.00051 0.40469 D22 2.54775 0.00000 -0.00043 -0.00004 -0.00047 2.54728 D23 -0.00322 0.00000 -0.00001 -0.00005 -0.00006 -0.00328 D24 3.13614 0.00000 -0.00001 -0.00007 -0.00007 3.13607 D25 -3.11701 0.00000 -0.00003 -0.00006 -0.00009 -3.11710 D26 0.02236 0.00000 -0.00002 -0.00008 -0.00010 0.02225 D27 -1.89755 0.00000 0.00044 0.00008 0.00052 -1.89703 D28 0.23428 0.00000 0.00045 0.00008 0.00054 0.23481 D29 2.25464 0.00000 0.00038 0.00006 0.00044 2.25508 D30 1.21494 0.00000 0.00045 0.00010 0.00055 1.21549 D31 -2.93642 0.00000 0.00047 0.00010 0.00057 -2.93585 D32 -0.91606 0.00000 0.00039 0.00008 0.00047 -0.91558 D33 0.00340 0.00000 -0.00005 0.00006 0.00001 0.00341 D34 -3.14078 0.00000 -0.00002 -0.00003 -0.00005 -3.14083 D35 -3.13596 0.00000 -0.00006 0.00008 0.00002 -3.13594 D36 0.00304 0.00000 -0.00003 -0.00001 -0.00004 0.00300 D37 -0.79683 0.00000 0.00028 0.00006 0.00035 -0.79649 D38 1.18365 0.00000 0.00019 0.00008 0.00027 1.18393 D39 1.32361 0.00000 0.00033 0.00004 0.00037 1.32398 D40 -2.97909 0.00000 0.00024 0.00006 0.00030 -2.97879 D41 -2.96171 0.00000 0.00026 0.00006 0.00032 -2.96138 D42 -0.98122 0.00000 0.00017 0.00008 0.00025 -0.98097 D43 -0.84685 -0.00001 -0.00058 -0.00007 -0.00065 -0.84749 D44 1.30998 0.00000 -0.00057 -0.00007 -0.00063 1.30935 D45 -2.96223 0.00000 -0.00054 -0.00006 -0.00060 -2.96282 D46 1.06427 0.00001 0.00022 0.00000 0.00022 1.06449 D47 -0.88455 -0.00001 0.00024 -0.00005 0.00019 -0.88436 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-5.155470D-09 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) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! 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(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9036 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0749 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5641 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8653 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9235 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7662 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6795 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8264 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6635 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7172 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1146 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.168 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6388 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6844 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9535 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4303 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1971 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.6093 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5064 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.689 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8309 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8466 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3734 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.1929 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8093 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2077 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5772 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0176 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.844 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8592 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0329 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1105 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9621 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7664 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0852 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.875 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8337 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0892 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3768 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8966 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8158 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7848 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9616 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2024 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0376 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9752 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1845 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6877 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5913 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2809 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7217 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1812 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6109 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.2443 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4862 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.195 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9536 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6774 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1741 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6551 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8183 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.837 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6895 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -169.6932 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -56.2198 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5207 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0563 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -169.7231 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9779 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -50.681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067685 -0.358342 -0.074151 2 6 0 -1.675998 -0.385995 -0.134269 3 6 0 -0.928254 0.807698 -0.101846 4 6 0 -1.602541 2.036438 -0.007788 5 6 0 -3.007474 2.053290 0.054065 6 6 0 -3.738049 0.867180 0.019354 7 1 0 0.855048 0.594170 -1.258716 8 1 0 -3.633437 -1.288323 -0.097799 9 1 0 -1.160193 -1.342337 -0.204343 10 6 0 0.555507 0.703025 -0.195897 11 6 0 -0.906582 3.368883 0.069762 12 1 0 -3.532540 3.005093 0.132217 13 1 0 -4.824967 0.892747 0.067142 14 1 0 -1.005983 3.801512 1.089259 15 8 0 0.482016 3.336077 -0.257959 16 16 0 1.435778 2.152132 0.473875 17 8 0 1.222433 2.168535 1.922126 18 1 0 -1.306882 4.088155 -0.676483 19 1 0 0.922431 -0.204641 0.323180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.436715 1.408927 0.000000 4 C 2.808206 2.426844 1.404746 0.000000 5 C 2.415789 2.785393 2.428778 1.406395 0.000000 6 C 1.400013 2.417872 2.813037 2.434809 1.393485 7 H 4.206935 2.937906 2.136377 3.112025 4.332609 8 H 1.088806 2.155712 3.422183 3.897008 3.403127 9 H 2.150284 1.088832 2.164937 3.413272 3.874211 10 C 3.777412 2.483823 1.490419 2.543726 3.818446 11 C 4.310833 3.838325 2.567019 1.505252 2.478866 12 H 3.401672 3.875208 3.415499 2.163976 1.089830 13 H 2.161765 3.404666 3.901302 3.420186 2.156458 14 H 4.786285 4.413746 3.222995 2.162147 2.851995 15 O 5.126684 4.304201 2.899299 2.469216 3.730877 16 S 5.184977 4.061413 2.779857 3.078435 4.464135 17 O 5.364265 4.376675 3.251737 3.423812 4.625478 18 H 4.820225 4.521975 3.351860 2.178098 2.750707 19 H 4.012795 2.644614 2.151863 3.392265 4.540356 6 7 8 9 10 6 C 0.000000 7 H 4.775409 0.000000 8 H 2.161218 5.003799 0.000000 9 H 3.402550 2.987132 2.476127 0.000000 10 C 4.302081 1.109575 4.639218 2.669683 0.000000 11 C 3.778659 3.545029 5.399387 4.725997 3.052061 12 H 2.150730 5.195977 4.300756 4.964015 4.703116 13 H 1.088268 5.840343 2.490786 4.301147 5.390239 14 H 4.149600 4.389017 5.849704 5.306258 3.700067 15 O 4.897071 2.942571 6.192550 4.958557 2.634808 16 S 5.350343 2.401326 6.153087 4.405719 1.823015 17 O 5.469958 3.568102 6.293603 4.746051 2.660551 18 H 4.095051 4.149803 5.886786 5.452951 3.893399 19 H 4.791784 1.773425 4.701864 2.431041 1.108122 11 12 13 14 15 11 C 0.000000 12 H 2.651773 0.000000 13 H 4.635190 2.477217 0.000000 14 H 1.111946 2.816684 4.908184 0.000000 15 O 1.427124 4.047030 5.851463 2.060526 0.000000 16 S 2.670289 5.052570 6.399094 3.010207 1.687296 17 O 3.066724 5.149114 6.452878 2.885501 2.581499 18 H 1.111068 2.603954 4.810461 1.813988 1.985180 19 H 4.022386 5.494145 5.856825 4.511643 3.615021 16 17 18 19 16 S 0.000000 17 O 1.463972 0.000000 18 H 3.548759 4.103065 0.000000 19 H 2.416736 2.877255 4.939359 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 -2.957988 -0.860497 0.129130 2 6 0 -1.718838 -1.443694 -0.126914 3 6 0 -0.559088 -0.652333 -0.244398 4 6 0 -0.662754 0.741152 -0.100300 5 6 0 -1.917967 1.319744 0.159733 6 6 0 -3.059476 0.528479 0.272242 7 1 0 0.801232 -1.536702 -1.634193 8 1 0 -3.846096 -1.483820 0.219870 9 1 0 -1.645843 -2.524717 -0.234691 10 6 0 0.727564 -1.342220 -0.544281 11 6 0 0.512312 1.679250 -0.170838 12 1 0 -1.999993 2.400140 0.276981 13 1 0 -4.025549 0.987574 0.472897 14 1 0 0.743256 2.090705 0.836034 15 8 0 1.707916 1.099010 -0.690970 16 16 0 2.201756 -0.385648 -0.059400 17 8 0 2.224711 -0.319703 1.402906 18 1 0 0.330729 2.516468 -0.878345 19 1 0 0.770572 -2.333015 -0.049901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486269 0.7369602 0.6156180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20043 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201208 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092866 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 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 0.805168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019414 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852362 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852911 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572268 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784068 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844787 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 0.807130 Mulliken charges: 1 1 C -0.119043 2 C -0.201208 3 C 0.103061 4 C -0.092866 5 C -0.142142 6 C -0.158017 7 H 0.194832 8 H 0.145601 9 H 0.152071 10 C -0.606965 11 C -0.019414 12 H 0.147638 13 H 0.149181 14 H 0.147089 15 O -0.572268 16 S 1.215932 17 O -0.691567 18 H 0.155213 19 H 0.192870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026558 2 C -0.049136 3 C 0.103061 4 C -0.092866 5 C 0.005496 6 C -0.008835 10 C -0.219262 11 C 0.282888 15 O -0.572268 16 S 1.215932 17 O -0.691567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9217 Z= -2.6682 Tot= 3.1697 N-N= 3.431219360722D+02 E-N=-6.145745217032D+02 KE=-3.440785292226D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|WL5015|06-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.067684629,-0.3583420296,-0.0741509551|C,-1.675 9979209,-0.3859949968,-0.1342692303|C,-0.928254166,0.807698065,-0.1018 456511|C,-1.602540675,2.0364377277,-0.0077875254|C,-3.0074740896,2.053 2903785,0.0540649055|C,-3.738049058,0.8671804934,0.0193541784|H,0.8550 475522,0.5941695107,-1.2587159599|H,-3.6334373595,-1.2883226261,-0.097 7991506|H,-1.1601934509,-1.3423372486,-0.2043430069|C,0.5555066182,0.7 030254256,-0.1958973706|C,-0.906582364,3.3688830433,0.0697616342|H,-3. 5325403201,3.0050927033,0.1322168167|H,-4.8249666091,0.8927472499,0.06 71424952|H,-1.0059828531,3.8015119838,1.0892591763|O,0.4820164005,3.33 60767336,-0.257958921|S,1.4357779013,2.1521318651,0.4738751665|O,1.222 4327743,2.1685351651,1.9221257329|H,-1.3068815693,4.0881548005,-0.6764 833057|H,0.922431408,-0.2046414442,0.323180331||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.0780083|RMSD=6.091e-009|RMSF=7.381e-006|Dipole=-0.2 183455,-0.5212104,-1.1116887|PG=C01 [X(C8H8O2S1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 12 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:35:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.067684629,-0.3583420296,-0.0741509551 C,0,-1.6759979209,-0.3859949968,-0.1342692303 C,0,-0.928254166,0.807698065,-0.1018456511 C,0,-1.602540675,2.0364377277,-0.0077875254 C,0,-3.0074740896,2.0532903785,0.0540649055 C,0,-3.738049058,0.8671804934,0.0193541784 H,0,0.8550475522,0.5941695107,-1.2587159599 H,0,-3.6334373595,-1.2883226261,-0.0977991506 H,0,-1.1601934509,-1.3423372486,-0.2043430069 C,0,0.5555066182,0.7030254256,-0.1958973706 C,0,-0.906582364,3.3688830433,0.0697616342 H,0,-3.5325403201,3.0050927033,0.1322168167 H,0,-4.8249666091,0.8927472499,0.0671424952 H,0,-1.0059828531,3.8015119838,1.0892591763 O,0,0.4820164005,3.3360767336,-0.257958921 S,0,1.4357779013,2.1521318651,0.4738751665 O,0,1.2224327743,2.1685351651,1.9221257329 H,0,-1.3068815693,4.0881548005,-0.6764833057 H,0,0.922431408,-0.2046414442,0.323180331 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) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 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(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9036 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0749 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0213 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8179 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5641 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6177 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.201 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8653 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9235 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5336 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7662 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6795 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8264 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6635 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5099 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7172 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1146 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.168 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6388 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6844 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9535 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.4303 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1971 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.6093 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5064 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.689 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8309 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.8466 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3734 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.1929 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8093 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2077 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5772 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.806 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0176 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.844 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8592 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0329 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1105 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9621 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7664 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0852 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0074 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.875 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8337 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2987 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0892 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3768 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8966 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8158 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7848 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -157.9616 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2024 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.0376 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 23.2159 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9752 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1845 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6877 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5913 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2809 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7217 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 13.4231 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.1812 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6109 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -168.2443 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4862 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.195 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9536 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6774 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1741 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -45.6551 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 67.8183 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 75.837 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -170.6895 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -169.6932 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) -56.2198 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -48.5207 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 75.0563 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -169.7231 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 60.9779 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -50.681 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 -3.067685 -0.358342 -0.074151 2 6 0 -1.675998 -0.385995 -0.134269 3 6 0 -0.928254 0.807698 -0.101846 4 6 0 -1.602541 2.036438 -0.007788 5 6 0 -3.007474 2.053290 0.054065 6 6 0 -3.738049 0.867180 0.019354 7 1 0 0.855048 0.594170 -1.258716 8 1 0 -3.633437 -1.288323 -0.097799 9 1 0 -1.160193 -1.342337 -0.204343 10 6 0 0.555507 0.703025 -0.195897 11 6 0 -0.906582 3.368883 0.069762 12 1 0 -3.532540 3.005093 0.132217 13 1 0 -4.824967 0.892747 0.067142 14 1 0 -1.005983 3.801512 1.089259 15 8 0 0.482016 3.336077 -0.257959 16 16 0 1.435778 2.152132 0.473875 17 8 0 1.222433 2.168535 1.922126 18 1 0 -1.306882 4.088155 -0.676483 19 1 0 0.922431 -0.204641 0.323180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.436715 1.408927 0.000000 4 C 2.808206 2.426844 1.404746 0.000000 5 C 2.415789 2.785393 2.428778 1.406395 0.000000 6 C 1.400013 2.417872 2.813037 2.434809 1.393485 7 H 4.206935 2.937906 2.136377 3.112025 4.332609 8 H 1.088806 2.155712 3.422183 3.897008 3.403127 9 H 2.150284 1.088832 2.164937 3.413272 3.874211 10 C 3.777412 2.483823 1.490419 2.543726 3.818446 11 C 4.310833 3.838325 2.567019 1.505252 2.478866 12 H 3.401672 3.875208 3.415499 2.163976 1.089830 13 H 2.161765 3.404666 3.901302 3.420186 2.156458 14 H 4.786285 4.413746 3.222995 2.162147 2.851995 15 O 5.126684 4.304201 2.899299 2.469216 3.730877 16 S 5.184977 4.061413 2.779857 3.078435 4.464135 17 O 5.364265 4.376675 3.251737 3.423812 4.625478 18 H 4.820225 4.521975 3.351860 2.178098 2.750707 19 H 4.012795 2.644614 2.151863 3.392265 4.540356 6 7 8 9 10 6 C 0.000000 7 H 4.775409 0.000000 8 H 2.161218 5.003799 0.000000 9 H 3.402550 2.987132 2.476127 0.000000 10 C 4.302081 1.109575 4.639218 2.669683 0.000000 11 C 3.778659 3.545029 5.399387 4.725997 3.052061 12 H 2.150730 5.195977 4.300756 4.964015 4.703116 13 H 1.088268 5.840343 2.490786 4.301147 5.390239 14 H 4.149600 4.389017 5.849704 5.306258 3.700067 15 O 4.897071 2.942571 6.192550 4.958557 2.634808 16 S 5.350343 2.401326 6.153087 4.405719 1.823015 17 O 5.469958 3.568102 6.293603 4.746051 2.660551 18 H 4.095051 4.149803 5.886786 5.452951 3.893399 19 H 4.791784 1.773425 4.701864 2.431041 1.108122 11 12 13 14 15 11 C 0.000000 12 H 2.651773 0.000000 13 H 4.635190 2.477217 0.000000 14 H 1.111946 2.816684 4.908184 0.000000 15 O 1.427124 4.047030 5.851463 2.060526 0.000000 16 S 2.670289 5.052570 6.399094 3.010207 1.687296 17 O 3.066724 5.149114 6.452878 2.885501 2.581499 18 H 1.111068 2.603954 4.810461 1.813988 1.985180 19 H 4.022386 5.494145 5.856825 4.511643 3.615021 16 17 18 19 16 S 0.000000 17 O 1.463972 0.000000 18 H 3.548759 4.103065 0.000000 19 H 2.416736 2.877255 4.939359 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 -2.957988 -0.860497 0.129130 2 6 0 -1.718838 -1.443694 -0.126914 3 6 0 -0.559088 -0.652333 -0.244398 4 6 0 -0.662754 0.741152 -0.100300 5 6 0 -1.917967 1.319744 0.159733 6 6 0 -3.059476 0.528479 0.272242 7 1 0 0.801232 -1.536702 -1.634193 8 1 0 -3.846096 -1.483820 0.219870 9 1 0 -1.645843 -2.524717 -0.234691 10 6 0 0.727564 -1.342220 -0.544281 11 6 0 0.512312 1.679250 -0.170838 12 1 0 -1.999993 2.400140 0.276981 13 1 0 -4.025549 0.987574 0.472897 14 1 0 0.743256 2.090705 0.836034 15 8 0 1.707916 1.099010 -0.690970 16 16 0 2.201756 -0.385648 -0.059400 17 8 0 2.224711 -0.319703 1.402906 18 1 0 0.330729 2.516468 -0.878345 19 1 0 0.770572 -2.333015 -0.049901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486269 0.7369602 0.6156180 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 343.1219360722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\TUTORIAL3\product-endo-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082628183E-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=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-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 -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34801 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20043 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119043 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201208 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092866 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158017 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 0.805168 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606965 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019414 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852362 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852911 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572268 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784068 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691567 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844787 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 0.807130 Mulliken charges: 1 1 C -0.119043 2 C -0.201208 3 C 0.103061 4 C -0.092866 5 C -0.142142 6 C -0.158017 7 H 0.194832 8 H 0.145601 9 H 0.152071 10 C -0.606965 11 C -0.019414 12 H 0.147638 13 H 0.149181 14 H 0.147089 15 O -0.572268 16 S 1.215932 17 O -0.691567 18 H 0.155213 19 H 0.192870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026558 2 C -0.049136 3 C 0.103061 4 C -0.092866 5 C 0.005496 6 C -0.008835 10 C -0.219262 11 C 0.282888 15 O -0.572268 16 S 1.215932 17 O -0.691567 APT charges: 1 1 C -0.133470 2 C -0.242674 3 C 0.192388 4 C -0.109826 5 C -0.124400 6 C -0.241844 7 H 0.200773 8 H 0.180705 9 H 0.178502 10 C -0.813760 11 C 0.083886 12 H 0.170475 13 H 0.188373 14 H 0.113356 15 O -0.781191 16 S 1.564318 17 O -0.775147 18 H 0.131697 19 H 0.217849 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047235 2 C -0.064171 3 C 0.192388 4 C -0.109826 5 C 0.046075 6 C -0.053471 10 C -0.395137 11 C 0.328939 15 O -0.781191 16 S 1.564318 17 O -0.775147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4417 Y= -0.9217 Z= -2.6682 Tot= 3.1697 N-N= 3.431219360722D+02 E-N=-6.145745217121D+02 KE=-3.440785292336D+01 Exact polarizability: 119.839 0.595 102.533 -1.179 0.672 50.096 Approx polarizability: 87.921 -0.840 93.857 -3.000 0.603 44.296 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1499 -0.5654 -0.0967 0.1902 0.9678 1.5470 Low frequencies --- 27.8952 97.2123 141.2879 Diagonal vibrational polarizability: 184.6323694 48.9763322 59.0535432 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 -- 27.8950 97.2123 141.2879 Red. masses -- 4.1156 5.3660 2.9700 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6982 9.0863 11.3883 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 0.12 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 0.15 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 -- 225.4754 254.8710 294.3536 Red. masses -- 3.1023 3.3811 7.3390 Frc consts -- 0.0929 0.1294 0.3747 IR Inten -- 5.3540 3.3125 19.6227 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 -0.16 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 -0.13 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 -- 338.9577 393.0034 410.1079 Red. masses -- 5.8805 9.0018 2.4859 Frc consts -- 0.3981 0.8192 0.2463 IR Inten -- 20.3370 26.3154 12.1025 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 -0.09 -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 0.09 -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 -- 437.0440 454.7990 568.7201 Red. masses -- 6.2564 2.7001 6.2541 Frc consts -- 0.7041 0.3291 1.1918 IR Inten -- 21.7322 1.4292 1.5826 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 -0.13 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 0.12 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 -- 613.9222 639.1625 663.1399 Red. masses -- 6.2171 3.4226 5.8146 Frc consts -- 1.3806 0.8238 1.5065 IR Inten -- 36.0478 26.3248 68.1056 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 0.07 0.02 -0.11 0.34 0.00 0.13 -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 0.01 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 -- 746.9072 792.7606 828.0843 Red. masses -- 4.9303 1.2673 4.6003 Frc consts -- 1.6205 0.4692 1.8586 IR Inten -- 22.7647 47.8283 13.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -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 0.16 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8407 873.4626 897.4952 Red. masses -- 1.9678 2.7175 1.4065 Frc consts -- 0.8472 1.2216 0.6675 IR Inten -- 41.2988 16.5983 10.1506 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 -0.16 0.12 -0.26 -0.11 0.10 0.32 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.31 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 -- 943.8417 971.1539 984.4314 Red. masses -- 1.6089 1.7347 1.7160 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2855 8.7273 0.4691 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 -- 1057.9823 1070.2512 1092.8532 Red. masses -- 2.3370 5.3169 1.7078 Frc consts -- 1.5412 3.5882 1.2017 IR Inten -- 94.4124 125.1180 40.1618 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 -0.01 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 -- 1114.5692 1151.5125 1155.4054 Red. masses -- 5.7744 1.2208 1.3541 Frc consts -- 4.2264 0.9537 1.0650 IR Inten -- 37.1383 4.8592 4.0936 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 -- 1162.5195 1204.4006 1235.0052 Red. masses -- 1.3674 1.1580 1.1517 Frc consts -- 1.0888 0.9897 1.0350 IR Inten -- 22.2107 39.4045 44.0449 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 -0.08 -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 -- 1242.6988 1245.3245 1275.8400 Red. masses -- 1.1655 1.2201 1.4343 Frc consts -- 1.0605 1.1148 1.3755 IR Inten -- 19.1829 4.0726 45.4558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 0.05 -0.04 -0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 0.05 0.01 -0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 -0.07 -0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.08 -0.03 0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 0.05 -0.01 -0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 0.24 -0.11 0.05 8 1 -0.24 0.32 0.07 0.22 -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 -0.04 -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 -0.25 0.04 0.11 0.27 -0.08 -0.21 0.35 -0.03 -0.12 37 38 39 A A A Frequencies -- 1282.1420 1304.3130 1347.8032 Red. masses -- 2.0812 1.3125 4.2167 Frc consts -- 2.0158 1.3156 4.5131 IR Inten -- 33.1515 16.4743 1.8359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.01 -0.10 0.05 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 0.17 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 -0.05 -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 -- 1477.8582 1535.3329 1645.1156 Red. masses -- 4.6886 4.9088 10.4013 Frc consts -- 6.0333 6.8176 16.5855 IR Inten -- 18.5057 35.5188 0.9270 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.01 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 0.02 -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 -- 1647.6686 2647.9467 2663.5612 Red. masses -- 10.6702 1.0840 1.0861 Frc consts -- 17.0672 4.4782 4.5398 IR Inten -- 16.7555 51.2078 102.2606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 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 0.06 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 0.16 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 0.14 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 -- 2711.6248 2732.1606 2747.7588 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6096 4.7578 IR Inten -- 65.6013 102.7907 25.8619 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 -- 2752.4902 2757.7607 2767.2859 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.4703 206.1809 130.4659 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 -0.34 -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 -- 839.950962448.899022931.59266 X 0.99998 0.00115 -0.00655 Y -0.00098 0.99966 0.02610 Z 0.00657 -0.02609 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10312 0.03537 0.02954 Rotational constants (GHZ): 2.14863 0.73696 0.61562 Zero-point vibrational energy 355782.0 (Joules/Mol) 85.03395 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.13 139.87 203.28 324.41 366.70 (Kelvin) 423.51 487.68 565.44 590.05 628.81 654.35 818.26 883.30 919.61 954.11 1074.63 1140.60 1191.43 1229.92 1256.72 1291.29 1357.98 1397.27 1416.38 1522.20 1539.85 1572.37 1603.61 1656.77 1662.37 1672.60 1732.86 1776.89 1787.96 1791.74 1835.65 1844.71 1876.61 1939.19 2126.31 2209.00 2366.95 2370.62 3809.80 3832.27 3901.42 3930.96 3953.41 3960.21 3967.80 3981.50 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= 0.099705 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= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.631 25.897 Vibration 1 0.593 1.984 5.974 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 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137674D-45 -45.861149 -105.599198 Total V=0 0.294507D+17 16.469095 37.921493 Vib (Bot) 0.182947D-59 -59.737674 -137.551077 Vib (Bot) 1 0.742315D+01 0.870588 2.004603 Vib (Bot) 2 0.211225D+01 0.324746 0.747755 Vib (Bot) 3 0.143866D+01 0.157957 0.363710 Vib (Bot) 4 0.875239D+00 -0.057873 -0.133258 Vib (Bot) 5 0.763985D+00 -0.116915 -0.269207 Vib (Bot) 6 0.648121D+00 -0.188344 -0.433678 Vib (Bot) 7 0.548172D+00 -0.261083 -0.601165 Vib (Bot) 8 0.455834D+00 -0.341193 -0.785626 Vib (Bot) 9 0.431369D+00 -0.365151 -0.840791 Vib (Bot) 10 0.396475D+00 -0.401784 -0.925142 Vib (Bot) 11 0.375589D+00 -0.425287 -0.979259 Vib (Bot) 12 0.270959D+00 -0.567096 -1.305787 Vib (Bot) 13 0.239734D+00 -0.620271 -1.428226 Vib (V=0) 0.391354D+03 2.592570 5.969614 Vib (V=0) 1 0.793997D+01 0.899819 2.071909 Vib (V=0) 2 0.267062D+01 0.426613 0.982312 Vib (V=0) 3 0.202307D+01 0.306010 0.704615 Vib (V=0) 4 0.150799D+01 0.178398 0.410778 Vib (V=0) 5 0.141306D+01 0.150160 0.345756 Vib (V=0) 6 0.131857D+01 0.120104 0.276550 Vib (V=0) 7 0.124195D+01 0.094105 0.216684 Vib (V=0) 8 0.117660D+01 0.070628 0.162627 Vib (V=0) 9 0.116036D+01 0.064594 0.148733 Vib (V=0) 10 0.113812D+01 0.056187 0.129375 Vib (V=0) 11 0.112535D+01 0.051289 0.118097 Vib (V=0) 12 0.106870D+01 0.028856 0.066442 Vib (V=0) 13 0.105450D+01 0.023047 0.053068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879044D+06 5.944011 13.686590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005313 -0.000008997 0.000001709 2 6 0.000009824 0.000002561 -0.000001619 3 6 -0.000006449 0.000009288 -0.000000740 4 6 -0.000002004 0.000001559 0.000001855 5 6 0.000005266 -0.000000793 -0.000000710 6 6 -0.000009626 0.000000839 -0.000005521 7 1 -0.000005348 0.000000343 0.000000278 8 1 0.000002804 0.000001519 -0.000002858 9 1 -0.000000609 -0.000002076 0.000001976 10 6 0.000017309 0.000017288 -0.000008203 11 6 -0.000004330 -0.000001034 0.000016124 12 1 -0.000001416 0.000002306 0.000001206 13 1 0.000002355 0.000001638 0.000003989 14 1 0.000002029 -0.000003281 -0.000006014 15 8 0.000013529 -0.000016724 0.000000119 16 16 -0.000025285 -0.000005111 -0.000011600 17 8 0.000003164 0.000006992 0.000008686 18 1 0.000001651 0.000000653 -0.000004618 19 1 0.000002449 -0.000006969 0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025285 RMS 0.000007381 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018504 RMS 0.000004040 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04578 Eigenvalues --- 0.05347 0.07471 0.08148 0.08911 0.09104 Eigenvalues --- 0.09385 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19255 0.20704 0.24243 0.24997 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35815 0.37867 0.40883 Eigenvalues --- 0.48205 0.49707 0.52469 0.53127 0.53998 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 80.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037251 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00001 0.00000 0.00002 0.00002 2.63290 R2 2.64564 0.00001 0.00000 0.00001 0.00001 2.64565 R3 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05753 R4 2.66249 0.00000 0.00000 -0.00001 -0.00001 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81648 0.00000 0.00000 0.00004 0.00004 2.81652 R8 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65769 R9 2.84451 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63331 0.00001 0.00000 0.00001 0.00001 2.63332 R11 2.05948 0.00000 0.00000 0.00001 0.00001 2.05949 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R14 3.44500 -0.00002 0.00000 -0.00010 -0.00010 3.44490 R15 2.09405 0.00001 0.00000 0.00005 0.00005 2.09409 R16 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R17 2.69687 0.00000 0.00000 0.00003 0.00003 2.69690 R18 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 R19 3.18853 -0.00002 0.00000 -0.00005 -0.00005 3.18848 R20 2.76651 0.00001 0.00000 0.00003 0.00003 2.76654 A1 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A3 2.09477 0.00000 0.00000 0.00002 0.00002 2.09479 A4 2.10867 0.00000 0.00000 0.00001 0.00001 2.10868 A5 2.08679 0.00000 0.00000 -0.00003 -0.00003 2.08676 A6 2.08772 0.00000 0.00000 0.00002 0.00002 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05714 -0.00001 0.00000 -0.00006 -0.00006 2.05707 A9 2.14542 0.00000 0.00000 0.00006 0.00006 2.14548 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16013 -0.00001 0.00000 -0.00006 -0.00006 2.16006 A12 2.03644 0.00001 0.00000 0.00006 0.00006 2.03651 A13 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09639 0.00000 0.00000 0.00002 0.00002 2.09642 A18 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09731 A19 1.91356 0.00000 0.00000 -0.00007 -0.00007 1.91348 A20 1.98417 0.00000 0.00000 0.00008 0.00008 1.98425 A21 1.93650 0.00000 0.00000 -0.00006 -0.00006 1.93645 A22 1.87501 0.00000 0.00000 0.00002 0.00002 1.87503 A23 1.85349 0.00000 0.00000 0.00003 0.00003 1.85352 A24 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A25 1.92870 0.00000 0.00000 0.00005 0.00005 1.92875 A26 2.00170 0.00000 0.00000 -0.00013 -0.00013 2.00157 A27 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.88228 0.00000 0.00000 0.00006 0.00006 1.88234 A29 1.90893 0.00000 0.00000 0.00004 0.00004 1.90897 A30 1.78360 0.00000 0.00000 -0.00004 -0.00004 1.78357 A31 2.05616 0.00000 0.00000 -0.00013 -0.00013 2.05603 A32 1.69659 0.00000 0.00000 0.00000 0.00000 1.69659 A33 1.87758 0.00001 0.00000 0.00010 0.00010 1.87767 A34 1.91648 0.00000 0.00000 -0.00009 -0.00009 1.91639 D1 0.00031 0.00000 0.00000 -0.00007 -0.00007 0.00024 D2 3.13887 0.00000 0.00000 -0.00010 -0.00010 3.13877 D3 -3.13914 0.00000 0.00000 -0.00010 -0.00010 -3.13924 D4 -0.00057 0.00000 0.00000 -0.00013 -0.00013 -0.00070 D5 -0.00193 0.00000 0.00000 0.00007 0.00007 -0.00185 D6 -3.14093 0.00000 0.00000 0.00015 0.00015 -3.14078 D7 3.13752 0.00000 0.00000 0.00010 0.00010 3.13762 D8 -0.00149 0.00000 0.00000 0.00018 0.00018 -0.00131 D9 -0.00013 0.00000 0.00000 -0.00001 -0.00001 -0.00014 D10 -3.12196 0.00000 0.00000 0.00001 0.00001 -3.12195 D11 -3.13869 0.00000 0.00000 0.00002 0.00002 -3.13867 D12 0.02267 0.00000 0.00000 0.00003 0.00003 0.02270 D13 0.00156 0.00000 0.00000 0.00008 0.00008 0.00164 D14 3.11326 0.00000 0.00000 0.00014 0.00014 3.11340 D15 3.12233 0.00000 0.00000 0.00007 0.00007 3.12240 D16 -0.04915 0.00000 0.00000 0.00012 0.00012 -0.04902 D17 1.42741 0.00000 0.00000 -0.00062 -0.00062 1.42680 D18 -2.75695 0.00000 0.00000 -0.00059 -0.00059 -2.75754 D19 -0.61440 0.00000 0.00000 -0.00057 -0.00057 -0.61497 D20 -1.69363 0.00000 0.00000 -0.00060 -0.00060 -1.69423 D21 0.40519 0.00000 0.00000 -0.00058 -0.00058 0.40462 D22 2.54775 0.00000 0.00000 -0.00056 -0.00056 2.54719 D23 -0.00322 0.00000 0.00000 -0.00008 -0.00008 -0.00330 D24 3.13614 0.00000 0.00000 -0.00008 -0.00008 3.13606 D25 -3.11701 0.00000 0.00000 -0.00013 -0.00013 -3.11714 D26 0.02236 0.00000 0.00000 -0.00013 -0.00013 0.02222 D27 -1.89755 0.00000 0.00000 0.00054 0.00054 -1.89702 D28 0.23428 0.00000 0.00000 0.00056 0.00056 0.23484 D29 2.25464 0.00000 0.00000 0.00044 0.00044 2.25507 D30 1.21494 0.00000 0.00000 0.00059 0.00059 1.21553 D31 -2.93642 0.00000 0.00000 0.00061 0.00061 -2.93580 D32 -0.91606 0.00000 0.00000 0.00049 0.00049 -0.91557 D33 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D34 -3.14078 0.00000 0.00000 -0.00007 -0.00007 -3.14086 D35 -3.13596 0.00000 0.00000 0.00000 0.00000 -3.13596 D36 0.00304 0.00000 0.00000 -0.00007 -0.00007 0.00297 D37 -0.79683 0.00000 0.00000 0.00037 0.00037 -0.79646 D38 1.18365 0.00000 0.00000 0.00030 0.00030 1.18395 D39 1.32361 0.00000 0.00000 0.00034 0.00034 1.32395 D40 -2.97909 0.00000 0.00000 0.00027 0.00027 -2.97883 D41 -2.96171 0.00000 0.00000 0.00038 0.00038 -2.96132 D42 -0.98122 0.00000 0.00000 0.00031 0.00031 -0.98091 D43 -0.84685 -0.00001 0.00000 -0.00072 -0.00072 -0.84757 D44 1.30998 0.00000 0.00000 -0.00070 -0.00070 1.30928 D45 -2.96223 0.00000 0.00000 -0.00065 -0.00065 -2.96287 D46 1.06427 0.00001 0.00000 0.00027 0.00027 1.06454 D47 -0.88455 -0.00001 0.00000 0.00020 0.00020 -0.88435 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-8.101795D-09 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) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! 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(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9036 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0749 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0213 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8179 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5641 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6177 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8653 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9235 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7662 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6795 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8264 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6635 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5099 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7172 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1146 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.168 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6388 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6844 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9535 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.4303 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1971 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.6093 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5064 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.689 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8309 -DE/DX = 0.0 ! ! A28 A(14,11,15) 107.8466 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3734 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.1929 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8093 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2077 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5772 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.806 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0176 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.844 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8592 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0329 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1105 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9621 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7664 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0852 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0074 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.875 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8337 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0892 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3768 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8966 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8158 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7848 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -157.9616 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2024 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.0376 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9752 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1845 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6877 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5913 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2809 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7217 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 13.4231 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1812 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6109 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -168.2443 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4862 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.195 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9536 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6774 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1741 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -45.6551 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 67.8183 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 75.837 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -170.6895 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -169.6932 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) -56.2198 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -48.5207 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 75.0563 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -169.7231 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 60.9779 -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 Tue Feb 06 16:36:03 2018.