Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7188. 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-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 -0.48951 0.24476 0. C -1.76721 -0.26495 0.22462 C -2.75879 0.68336 0.73782 C -2.68284 1.98684 0.21493 C -1.38979 2.48878 -0.01343 C -0.29932 1.62674 -0.11946 H -4.46952 0.07363 1.67211 H 0.36078 -0.43109 -0.08142 H -1.91127 -1.34021 0.32092 C -4.22067 0.02778 0.58963 C -3.79861 2.99493 0.31791 H -1.23538 3.56387 -0.10602 H 0.69806 2.02684 -0.29367 H -3.60582 3.86584 -0.34406 O -5.11077 2.52748 0.02643 S -5.4132 1.01179 -0.37876 O -6.75894 0.61696 0.03376 H -3.90437 3.35794 1.36638 H -4.30251 -1.04085 0.3252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3938 estimate D2E/DX2 ! ! R2 R(1,6) 1.4001 estimate D2E/DX2 ! ! R3 R(1,8) 1.0892 estimate D2E/DX2 ! ! R4 R(2,3) 1.4649 estimate D2E/DX2 ! ! R5 R(2,9) 1.0891 estimate D2E/DX2 ! ! R6 R(3,4) 1.4065 estimate D2E/DX2 ! ! R7 R(3,10) 1.609 estimate D2E/DX2 ! ! R8 R(4,5) 1.4057 estimate D2E/DX2 ! ! R9 R(4,11) 1.5072 estimate D2E/DX2 ! ! R10 R(5,6) 1.3941 estimate D2E/DX2 ! ! R11 R(5,12) 1.0901 estimate D2E/DX2 ! ! R12 R(6,13) 1.0887 estimate D2E/DX2 ! ! R13 R(7,10) 1.1117 estimate D2E/DX2 ! ! R14 R(10,16) 1.8243 estimate D2E/DX2 ! ! R15 R(10,19) 1.1039 estimate D2E/DX2 ! ! R16 R(11,14) 1.1108 estimate D2E/DX2 ! ! R17 R(11,15) 1.4231 estimate D2E/DX2 ! ! R18 R(11,18) 1.1146 estimate D2E/DX2 ! ! R19 R(15,16) 1.5978 estimate D2E/DX2 ! ! R20 R(16,17) 1.4619 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9485 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0494 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0021 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.1186 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7705 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.2383 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.6677 estimate D2E/DX2 ! ! A8 A(2,3,10) 108.6012 estimate D2E/DX2 ! ! A9 A(4,3,10) 113.1057 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.166 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.6741 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.9506 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.7356 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.7527 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5114 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8414 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0568 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1018 estimate D2E/DX2 ! ! A19 A(3,10,7) 95.5609 estimate D2E/DX2 ! ! A20 A(3,10,16) 115.0263 estimate D2E/DX2 ! ! A21 A(3,10,19) 118.9377 estimate D2E/DX2 ! ! A22 A(7,10,16) 110.3837 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.8672 estimate D2E/DX2 ! ! A24 A(16,10,19) 110.2754 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.8051 estimate D2E/DX2 ! ! A26 A(4,11,15) 116.6717 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.6307 estimate D2E/DX2 ! ! A28 A(14,11,15) 107.1881 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.7664 estimate D2E/DX2 ! ! A30 A(15,11,18) 102.2496 estimate D2E/DX2 ! ! A31 A(11,15,16) 122.5516 estimate D2E/DX2 ! ! A32 A(10,16,15) 104.6742 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.8354 estimate D2E/DX2 ! ! A34 A(15,16,17) 111.0324 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -18.7047 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7644 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 161.2231 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.011 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9232 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9388 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0046 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 37.8535 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 166.2525 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -161.386 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -32.9871 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.7748 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 163.1359 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -163.9181 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 36.9926 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 121.1856 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -123.241 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 10.7961 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -108.9867 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 6.5867 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 140.6238 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 19.339 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -160.4797 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.8751 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0565 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -167.8796 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -44.88 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 71.4042 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 33.1815 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 156.1811 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -87.5347 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.103 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8312 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9221 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0121 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -38.1829 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -156.4759 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 68.5292 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -49.7638 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -176.0625 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 65.6445 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.5496 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 125.4009 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -120.2841 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 34.6767 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 150.7742 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 -0.489510 0.244755 0.000000 2 6 0 -1.767206 -0.264946 0.224615 3 6 0 -2.758791 0.683362 0.737815 4 6 0 -2.682843 1.986844 0.214934 5 6 0 -1.389791 2.488778 -0.013429 6 6 0 -0.299318 1.626736 -0.119464 7 1 0 -4.469521 0.073625 1.672107 8 1 0 0.360785 -0.431093 -0.081418 9 1 0 -1.911270 -1.340214 0.320918 10 6 0 -4.220666 0.027780 0.589625 11 6 0 -3.798614 2.994928 0.317909 12 1 0 -1.235379 3.563874 -0.106021 13 1 0 0.698059 2.026835 -0.293667 14 1 0 -3.605817 3.865843 -0.344056 15 8 0 -5.110767 2.527483 0.026426 16 16 0 -5.413204 1.011794 -0.378761 17 8 0 -6.758936 0.616961 0.033755 18 1 0 -3.904370 3.357936 1.366384 19 1 0 -4.302510 -1.040851 0.325195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393827 0.000000 3 C 2.426187 1.464890 0.000000 4 C 2.809231 2.430852 1.406499 0.000000 5 C 2.417918 2.789642 2.387060 1.405728 0.000000 6 C 1.400113 2.418997 2.770179 2.433658 1.394092 7 H 4.320384 3.084213 2.042371 2.995994 4.261306 8 H 1.089220 2.156295 3.412463 3.898450 3.405112 9 H 2.153257 1.089142 2.233149 3.416998 3.878777 10 C 3.783684 2.497676 1.608983 2.518576 3.799216 11 C 4.314474 3.842148 2.569220 1.507243 2.483627 12 H 3.403544 3.879694 3.366035 2.164529 1.090068 13 H 2.161566 3.405644 3.849505 3.419177 2.156628 14 H 4.789782 4.557114 3.466422 2.166792 2.629903 15 O 5.154373 4.360772 3.072238 2.494522 3.721390 16 S 4.997456 3.909914 2.898365 2.959403 4.301488 17 O 6.280556 5.072628 4.062176 4.303945 5.686268 18 H 4.818731 4.358483 2.976709 2.167454 2.997069 19 H 4.037017 2.653283 2.350794 3.435464 4.588778 6 7 8 9 10 6 C 0.000000 7 H 4.797132 0.000000 8 H 2.161445 5.163472 0.000000 9 H 3.405160 3.220140 2.480042 0.000000 10 C 4.293767 1.111664 4.653016 2.697577 0.000000 11 C 3.782634 3.289070 5.403488 4.728164 3.009306 12 H 2.151487 5.079690 4.302105 4.968821 4.679725 13 H 1.088663 5.863717 2.490023 4.303874 5.382405 14 H 3.999621 4.380847 5.853765 5.515134 3.997565 15 O 4.897210 3.023389 6.221148 5.028179 2.712561 16 S 5.157249 2.444741 5.958967 4.276100 1.824336 17 O 6.539861 2.867199 7.197368 5.235729 2.664384 18 H 4.266286 3.346574 5.885951 5.209420 3.434143 19 H 4.831075 1.756167 4.720536 2.409910 1.103899 11 12 13 14 15 11 C 0.000000 12 H 2.659622 0.000000 13 H 4.640183 2.477071 0.000000 14 H 1.110793 2.401420 4.680580 0.000000 15 O 1.423099 4.013761 5.839141 2.047765 0.000000 16 S 2.650485 4.903236 6.195570 3.378380 1.597798 17 O 3.807752 6.262070 7.596165 4.543142 2.523214 18 H 1.114567 3.055143 5.070498 1.809063 1.985078 19 H 4.067121 5.549480 5.899100 5.000892 3.670906 16 17 18 19 16 S 0.000000 17 O 1.461868 0.000000 18 H 3.290364 4.175810 0.000000 19 H 2.437734 2.977802 4.537832 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 2.969572 -0.988254 -0.215387 2 6 0 1.698210 -1.514235 0.007627 3 6 0 0.714525 -0.598412 0.590320 4 6 0 0.776001 0.731232 0.135888 5 6 0 2.062663 1.249717 -0.091589 6 6 0 3.153259 0.398863 -0.265195 7 1 0 -0.975030 -1.263609 1.525303 8 1 0 3.820000 -1.655440 -0.349689 9 1 0 1.559275 -2.593662 0.049648 10 6 0 -0.748148 -1.251054 0.437110 11 6 0 -0.340376 1.727983 0.314696 12 1 0 2.212020 2.328816 -0.130124 13 1 0 4.145709 0.811608 -0.438031 14 1 0 -0.163645 2.633503 -0.303900 15 8 0 -1.656826 1.271399 0.025380 16 16 0 -1.963033 -0.221894 -0.453443 17 8 0 -3.298924 -0.643395 -0.035365 18 1 0 -0.425807 2.034515 1.382871 19 1 0 -0.832245 -2.304496 0.118076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3648842 0.6876847 0.5570069 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 339.2364549844 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) = -0.829185586952E-02 A.U. after 22 cycles NFock= 21 Conv=0.39D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.15386 -1.11552 -1.08506 -0.99574 -0.98494 Alpha occ. eigenvalues -- -0.91879 -0.86853 -0.80872 -0.78871 -0.70157 Alpha occ. eigenvalues -- -0.65827 -0.62069 -0.60870 -0.58920 -0.57462 Alpha occ. eigenvalues -- -0.54568 -0.52694 -0.52287 -0.51483 -0.50003 Alpha occ. eigenvalues -- -0.48107 -0.46492 -0.45246 -0.43762 -0.40835 Alpha occ. eigenvalues -- -0.40458 -0.36588 -0.36253 -0.30277 Alpha virt. eigenvalues -- -0.01858 -0.01212 0.00704 0.04572 0.05936 Alpha virt. eigenvalues -- 0.06955 0.10307 0.11294 0.12443 0.15039 Alpha virt. eigenvalues -- 0.15752 0.16080 0.16589 0.17239 0.18201 Alpha virt. eigenvalues -- 0.18638 0.18978 0.19347 0.19776 0.20870 Alpha virt. eigenvalues -- 0.21014 0.21393 0.21957 0.22873 0.23956 Alpha virt. eigenvalues -- 0.25409 0.26380 0.29355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147029 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.922891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084674 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.170659 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120509 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 0.809603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848635 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847657 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.644944 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.003243 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848660 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 0.850329 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851147 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.589267 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.761086 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.680261 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852036 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 0.808094 Mulliken charges: 1 1 C -0.159275 2 C -0.147029 3 C 0.077109 4 C -0.084674 5 C -0.170659 6 C -0.120509 7 H 0.190397 8 H 0.151365 9 H 0.152343 10 C -0.644944 11 C -0.003243 12 H 0.151340 13 H 0.149671 14 H 0.148853 15 O -0.589267 16 S 1.238914 17 O -0.680261 18 H 0.147964 19 H 0.191906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007909 2 C 0.005314 3 C 0.077109 4 C -0.084674 5 C -0.019319 6 C 0.029162 10 C -0.262642 11 C 0.293574 15 O -0.589267 16 S 1.238914 17 O -0.680261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3935 Y= 0.4060 Z= -0.2689 Tot= 5.4155 N-N= 3.392364549844D+02 E-N=-6.066871718836D+02 KE=-3.427545504797D+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 -0.003753614 -0.008937850 -0.003387595 2 6 0.002849047 0.026804139 0.054303234 3 6 -0.052618713 -0.062337972 -0.121008239 4 6 0.005773613 0.007829278 0.044343467 5 6 0.010428583 0.003560974 -0.006531079 6 6 -0.002023911 0.007646669 0.002539152 7 1 -0.012884901 -0.006410046 0.001072308 8 1 -0.000124435 -0.000136218 -0.004706716 9 1 -0.004360725 0.003471453 -0.003377847 10 6 0.037558213 0.028284064 0.052355590 11 6 0.004799076 -0.002263234 0.010342237 12 1 0.000046285 -0.000065320 -0.003932782 13 1 0.000267920 0.000094126 -0.000281449 14 1 -0.005792098 -0.001798830 -0.001916155 15 8 0.009802304 0.039381181 0.006849173 16 16 -0.005346302 -0.046280429 -0.032904060 17 8 0.002768818 0.000681110 0.008487733 18 1 0.003567643 0.001731175 0.001086251 19 1 0.009043196 0.008745730 -0.003333225 ------------------------------------------------------------------- Cartesian Forces: Max 0.121008239 RMS 0.025820571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047664960 RMS 0.009616480 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 --- 0.00486 0.01204 0.01686 0.01759 0.01914 Eigenvalues --- 0.02050 0.02082 0.02121 0.02122 0.02143 Eigenvalues --- 0.02930 0.03517 0.05117 0.05478 0.06731 Eigenvalues --- 0.07265 0.09799 0.11948 0.12349 0.12739 Eigenvalues --- 0.14957 0.16000 0.16000 0.16000 0.16617 Eigenvalues --- 0.18819 0.19770 0.21334 0.22006 0.22425 Eigenvalues --- 0.22962 0.23679 0.24002 0.30769 0.32121 Eigenvalues --- 0.32424 0.32516 0.33255 0.34720 0.34805 Eigenvalues --- 0.34903 0.34912 0.34968 0.38982 0.40741 Eigenvalues --- 0.42181 0.44494 0.45587 0.46409 0.49909 Eigenvalues --- 0.90830 RFO step: Lambda=-5.24267179D-02 EMin= 4.86447684D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.04119568 RMS(Int)= 0.00394350 Iteration 2 RMS(Cart)= 0.00598370 RMS(Int)= 0.00255332 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00255329 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00255329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63395 -0.00160 0.00000 -0.00353 -0.00334 2.63061 R2 2.64583 0.00532 0.00000 0.01248 0.01183 2.65766 R3 2.05833 0.00034 0.00000 0.00079 0.00079 2.05912 R4 2.76824 -0.03373 0.00000 -0.08041 -0.07979 2.68845 R5 2.05818 -0.00315 0.00000 -0.00734 -0.00734 2.05084 R6 2.65790 -0.00180 0.00000 -0.01061 -0.00818 2.64971 R7 3.04054 -0.04766 0.00000 -0.16779 -0.16728 2.87326 R8 2.65644 0.00943 0.00000 0.01838 0.01817 2.67461 R9 2.84828 -0.00382 0.00000 -0.01363 -0.01284 2.83544 R10 2.63445 -0.00500 0.00000 -0.00573 -0.00657 2.62788 R11 2.05993 0.00028 0.00000 0.00065 0.00065 2.06057 R12 2.05727 0.00033 0.00000 0.00076 0.00076 2.05803 R13 2.10074 0.00366 0.00000 0.00910 0.00910 2.10984 R14 3.44750 -0.00115 0.00000 -0.00496 -0.00621 3.44129 R15 2.08607 -0.00834 0.00000 -0.02026 -0.02026 2.06581 R16 2.09910 -0.00127 0.00000 -0.00316 -0.00316 2.09594 R17 2.68927 -0.00172 0.00000 0.00323 0.00303 2.69230 R18 2.10623 0.00125 0.00000 0.00312 0.00312 2.10935 R19 3.01940 0.04020 0.00000 0.07378 0.07281 3.09221 R20 2.76253 -0.00034 0.00000 -0.00033 -0.00033 2.76220 A1 2.09350 -0.00089 0.00000 0.00240 0.00126 2.09476 A2 2.09526 0.00095 0.00000 0.00103 0.00158 2.09684 A3 2.09443 -0.00006 0.00000 -0.00342 -0.00287 2.09156 A4 2.02665 0.01219 0.00000 0.04243 0.04020 2.06685 A5 2.09039 -0.00150 0.00000 0.01231 0.00999 2.10038 A6 2.11601 -0.00757 0.00000 -0.01748 -0.02025 2.09576 A7 2.01878 0.00172 0.00000 0.05378 0.04137 2.06015 A8 1.89545 0.00246 0.00000 0.08263 0.07072 1.96617 A9 1.97407 0.01603 0.00000 0.08132 0.07231 2.04638 A10 2.02748 0.00695 0.00000 0.03043 0.02886 2.05634 A11 2.15852 -0.00317 0.00000 -0.01849 -0.01894 2.13958 A12 2.04117 -0.00254 0.00000 0.00989 0.00954 2.05071 A13 2.10723 -0.00489 0.00000 -0.00754 -0.00930 2.09793 A14 2.09008 0.00307 0.00000 0.00652 0.00740 2.09748 A15 2.08587 0.00182 0.00000 0.00104 0.00190 2.08777 A16 2.09163 -0.00324 0.00000 0.00197 -0.00020 2.09143 A17 2.09539 0.00161 0.00000 -0.00105 0.00001 2.09540 A18 2.09617 0.00163 0.00000 -0.00094 0.00010 2.09627 A19 1.66785 0.01484 0.00000 0.11391 0.11367 1.78152 A20 2.00759 -0.00003 0.00000 -0.02412 -0.02576 1.98182 A21 2.07585 -0.01025 0.00000 -0.06553 -0.06715 2.00871 A22 1.92656 -0.00122 0.00000 0.00770 0.00728 1.93384 A23 1.83028 -0.00119 0.00000 0.00247 0.00478 1.83506 A24 1.92467 0.00031 0.00000 -0.00733 -0.01211 1.91256 A25 1.93391 0.00431 0.00000 0.01439 0.01501 1.94892 A26 2.03630 -0.00467 0.00000 -0.02406 -0.02426 2.01204 A27 1.93087 -0.00038 0.00000 0.00595 0.00498 1.93585 A28 1.87079 -0.00305 0.00000 -0.02753 -0.02910 1.84169 A29 1.89833 -0.00028 0.00000 0.00353 0.00355 1.90188 A30 1.78459 0.00407 0.00000 0.02901 0.03069 1.81528 A31 2.13893 -0.00436 0.00000 0.00687 0.00429 2.14322 A32 1.82691 -0.01009 0.00000 -0.04521 -0.04703 1.77988 A33 1.88208 -0.00696 0.00000 -0.04544 -0.04679 1.83529 A34 1.93788 0.00058 0.00000 -0.02833 -0.03032 1.90756 D1 -0.32646 0.00806 0.00000 0.09724 0.09671 -0.22975 D2 -3.13748 -0.00050 0.00000 -0.01818 -0.01949 3.12621 D3 2.81387 0.00799 0.00000 0.10588 0.10600 2.91987 D4 0.00285 -0.00058 0.00000 -0.00954 -0.01021 -0.00736 D5 -0.00019 0.00043 0.00000 0.01141 0.01115 0.01096 D6 3.14025 -0.00148 0.00000 -0.00296 -0.00201 3.13825 D7 -3.14052 0.00050 0.00000 0.00277 0.00189 -3.13864 D8 -0.00008 -0.00141 0.00000 -0.01160 -0.01127 -0.01135 D9 0.66067 -0.01870 0.00000 -0.19482 -0.19577 0.46490 D10 2.90165 0.00688 0.00000 0.03320 0.03572 2.93737 D11 -2.81672 -0.00869 0.00000 -0.07128 -0.07376 -2.89048 D12 -0.57573 0.01689 0.00000 0.15674 0.15773 -0.41801 D13 -0.65929 0.01721 0.00000 0.18282 0.18355 -0.47575 D14 2.84726 0.01369 0.00000 0.11154 0.11322 2.96048 D15 -2.86091 -0.00232 0.00000 -0.05518 -0.05685 -2.91776 D16 0.64564 -0.00584 0.00000 -0.12646 -0.12718 0.51846 D17 2.11509 -0.00581 0.00000 -0.08815 -0.09202 2.02307 D18 -2.15096 0.00115 0.00000 -0.02301 -0.02698 -2.17794 D19 0.18843 -0.01051 0.00000 -0.14211 -0.14232 0.04610 D20 -1.90218 0.01129 0.00000 0.11793 0.12020 -1.78197 D21 0.11496 0.01825 0.00000 0.18306 0.18524 0.30020 D22 2.45435 0.00659 0.00000 0.06397 0.06990 2.52425 D23 0.33753 -0.00671 0.00000 -0.08048 -0.07860 0.25892 D24 -2.80090 -0.00727 0.00000 -0.08806 -0.08677 -2.88767 D25 3.13941 -0.00375 0.00000 -0.02068 -0.01835 3.12107 D26 0.00099 -0.00431 0.00000 -0.02826 -0.02651 -0.02552 D27 -2.93005 0.00711 0.00000 0.08041 0.07839 -2.85166 D28 -0.78330 0.00295 0.00000 0.03628 0.03304 -0.75027 D29 1.24624 0.00486 0.00000 0.06245 0.06028 1.30652 D30 0.57913 0.00176 0.00000 0.00474 0.00454 0.58367 D31 2.72587 -0.00240 0.00000 -0.03938 -0.04081 2.68506 D32 -1.52777 -0.00050 0.00000 -0.01321 -0.01356 -1.54133 D33 0.00180 -0.00385 0.00000 -0.02797 -0.02639 -0.02459 D34 -3.13865 -0.00193 0.00000 -0.01360 -0.01323 3.13131 D35 3.14023 -0.00329 0.00000 -0.02040 -0.01826 3.12197 D36 -0.00021 -0.00137 0.00000 -0.00602 -0.00510 -0.00531 D37 -0.66642 -0.01417 0.00000 -0.12787 -0.12502 -0.79144 D38 -2.73102 -0.00646 0.00000 -0.05098 -0.05085 -2.78187 D39 1.19606 0.00324 0.00000 0.00336 0.00537 1.20143 D40 -0.86854 0.01095 0.00000 0.08025 0.07954 -0.78900 D41 -3.07287 0.00126 0.00000 0.00657 0.00828 -3.06459 D42 1.14571 0.00897 0.00000 0.08346 0.08245 1.22816 D43 0.00959 0.00175 0.00000 0.03699 0.03413 0.04372 D44 2.18866 0.00158 0.00000 0.01592 0.01410 2.20276 D45 -2.09935 0.00190 0.00000 0.02213 0.01986 -2.07949 D46 0.60522 0.00351 0.00000 0.01919 0.01776 0.62298 D47 2.63151 -0.00999 0.00000 -0.07291 -0.07221 2.55930 Item Value Threshold Converged? Maximum Force 0.047665 0.000450 NO RMS Force 0.009616 0.000300 NO Maximum Displacement 0.188329 0.001800 NO RMS Displacement 0.044434 0.001200 NO Predicted change in Energy=-3.682487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513612 0.239417 0.010964 2 6 0 -1.792269 -0.251286 0.260123 3 6 0 -2.809036 0.669179 0.638155 4 6 0 -2.684732 1.999657 0.213356 5 6 0 -1.381524 2.498379 -0.023549 6 6 0 -0.307484 1.622561 -0.138408 7 1 0 -4.501835 0.097841 1.675700 8 1 0 0.328353 -0.446729 -0.076268 9 1 0 -1.959625 -1.318703 0.362103 10 6 0 -4.198944 0.053828 0.601993 11 6 0 -3.794345 2.999850 0.353770 12 1 0 -1.214755 3.571482 -0.121691 13 1 0 0.693108 2.007364 -0.330244 14 1 0 -3.627964 3.888821 -0.288259 15 8 0 -5.092049 2.520813 0.012786 16 16 0 -5.375205 0.974083 -0.440007 17 8 0 -6.699070 0.568371 0.028316 18 1 0 -3.899136 3.332539 1.414091 19 1 0 -4.229554 -1.007033 0.339934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392061 0.000000 3 C 2.418063 1.422665 0.000000 4 C 2.802350 2.421862 1.402169 0.000000 5 C 2.420201 2.794609 2.412803 1.415344 0.000000 6 C 1.406374 2.423781 2.787427 2.432539 1.390616 7 H 4.324038 3.076929 2.066034 3.009521 4.287933 8 H 1.089639 2.156014 3.405710 3.891962 3.405895 9 H 2.154528 1.085260 2.179307 3.399914 3.879826 10 C 3.737034 2.449908 1.520463 2.496022 3.782193 11 C 4.301245 3.819287 2.546318 1.500448 2.493100 12 H 3.407616 3.884952 3.397419 2.178009 1.090409 13 H 2.167541 3.409858 3.872150 3.421310 2.153893 14 H 4.806961 4.561906 3.448911 2.170311 2.655164 15 O 5.115354 4.316741 3.005293 2.471236 3.710770 16 S 4.937427 3.850862 2.800111 2.952512 4.294927 17 O 6.194223 4.980187 3.938837 4.265880 5.657201 18 H 4.795616 4.314433 2.980584 2.166361 3.016787 19 H 3.933202 2.553013 2.217317 3.382703 4.531148 6 7 8 9 10 6 C 0.000000 7 H 4.817504 0.000000 8 H 2.165666 5.166881 0.000000 9 H 3.410442 3.192956 2.487439 0.000000 10 C 4.260584 1.116480 4.605107 2.637411 0.000000 11 C 3.781186 3.266450 5.390777 4.692139 2.984017 12 H 2.149817 5.108981 4.304563 4.970191 4.669367 13 H 1.089063 5.887064 2.494017 4.310344 5.349536 14 H 4.022932 4.358018 5.873192 5.506781 3.978158 15 O 4.870501 2.997404 6.180210 4.967493 2.689018 16 S 5.117937 2.450875 5.889107 4.191233 1.821050 17 O 6.480084 2.786237 7.101130 5.112221 2.616198 18 H 4.270158 3.300751 5.863079 5.148052 3.391067 19 H 4.746178 1.754751 4.611039 2.291333 1.093177 11 12 13 14 15 11 C 0.000000 12 H 2.684606 0.000000 13 H 4.646519 2.475863 0.000000 14 H 1.109123 2.439678 4.713100 0.000000 15 O 1.424704 4.019377 5.818018 2.026232 0.000000 16 S 2.689411 4.914992 6.156634 3.401702 1.636329 17 O 3.802031 6.254510 7.539467 4.534016 2.528792 18 H 1.116219 3.101874 5.087976 1.811348 2.011367 19 H 4.030472 5.501355 5.811052 4.972517 3.646453 16 17 18 19 16 S 0.000000 17 O 1.461694 0.000000 18 H 3.343467 4.171407 0.000000 19 H 2.417777 2.945762 4.482731 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 2.926921 -1.016630 -0.195328 2 6 0 1.651138 -1.510905 0.061390 3 6 0 0.650239 -0.603231 0.506706 4 6 0 0.773778 0.745013 0.141945 5 6 0 2.074454 1.246576 -0.102754 6 6 0 3.139213 0.370763 -0.284555 7 1 0 -1.021293 -1.212717 1.556947 8 1 0 3.761681 -1.702905 -0.335021 9 1 0 1.478711 -2.580926 0.117173 10 6 0 -0.744460 -1.207914 0.475343 11 6 0 -0.325052 1.744069 0.355964 12 1 0 2.246426 2.322098 -0.154423 13 1 0 4.137636 0.758212 -0.482272 14 1 0 -0.167766 2.661286 -0.247467 15 8 0 -1.633892 1.289355 0.024371 16 16 0 -1.938733 -0.232620 -0.493542 17 8 0 -3.253872 -0.652054 -0.012882 18 1 0 -0.402121 2.027069 1.432958 19 1 0 -0.788835 -2.255054 0.164593 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3433884 0.7020006 0.5666772 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 340.4301346991 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003378 0.000828 0.002840 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) = -0.458690975569E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9987 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 0.000238088 -0.001367121 -0.003766997 2 6 0.013728899 0.010320066 0.031602918 3 6 -0.030770207 -0.026964401 -0.080322833 4 6 0.015131116 0.012369389 0.033463343 5 6 -0.002032158 -0.001135788 -0.004122968 6 6 -0.000032558 -0.000396095 0.003692590 7 1 -0.009336660 -0.004043879 -0.001094041 8 1 -0.000346813 0.000182673 -0.002947283 9 1 -0.000824272 -0.001099911 -0.002027300 10 6 0.015959475 0.017198783 0.036939368 11 6 0.000340796 -0.003280183 0.005827863 12 1 -0.001205488 -0.000710466 -0.002783770 13 1 -0.000067760 -0.000541195 -0.000277337 14 1 -0.003230312 -0.000257794 -0.001314367 15 8 0.002506151 0.026016409 0.003265322 16 16 -0.002606650 -0.026134893 -0.016033341 17 8 -0.000752643 0.001809053 0.003251122 18 1 0.001466143 0.000119090 -0.000857949 19 1 0.001834852 -0.002083739 -0.002494337 ------------------------------------------------------------------- Cartesian Forces: Max 0.080322833 RMS 0.016084815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023024569 RMS 0.004743744 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= -3.76D-02 DEPred=-3.68D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 5.0454D-01 1.8748D+00 Trust test= 1.02D+00 RLast= 6.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.01186 0.01595 0.01704 0.01846 Eigenvalues --- 0.01978 0.02081 0.02101 0.02122 0.02141 Eigenvalues --- 0.02231 0.03994 0.05369 0.05996 0.06553 Eigenvalues --- 0.07231 0.09717 0.11258 0.12277 0.12432 Eigenvalues --- 0.15573 0.15958 0.15999 0.15999 0.16135 Eigenvalues --- 0.19652 0.20628 0.21720 0.21928 0.22528 Eigenvalues --- 0.23144 0.24053 0.24537 0.30781 0.32129 Eigenvalues --- 0.32410 0.32518 0.33393 0.34801 0.34901 Eigenvalues --- 0.34904 0.34967 0.36901 0.39359 0.40715 Eigenvalues --- 0.42566 0.44521 0.45813 0.46306 0.47531 Eigenvalues --- 0.90842 RFO step: Lambda=-1.45863689D-02 EMin= 5.56734517D-03 Quartic linear search produced a step of 0.87835. Iteration 1 RMS(Cart)= 0.04475302 RMS(Int)= 0.01627596 Iteration 2 RMS(Cart)= 0.01256751 RMS(Int)= 0.00788928 Iteration 3 RMS(Cart)= 0.00030490 RMS(Int)= 0.00788636 Iteration 4 RMS(Cart)= 0.00000433 RMS(Int)= 0.00788636 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00788636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63061 -0.00057 -0.00293 0.00178 -0.00078 2.62984 R2 2.65766 -0.00182 0.01039 -0.01508 -0.00707 2.65060 R3 2.05912 -0.00015 0.00069 -0.00147 -0.00078 2.05834 R4 2.68845 -0.00167 -0.07009 0.06462 -0.00315 2.68530 R5 2.05084 0.00102 -0.00644 0.01198 0.00553 2.05638 R6 2.64971 0.00273 -0.00719 0.01210 0.01167 2.66138 R7 2.87326 -0.01092 -0.14693 0.07633 -0.06893 2.80433 R8 2.67461 -0.00222 0.01596 -0.02626 -0.01075 2.66386 R9 2.83544 0.00109 -0.01128 0.01498 0.00493 2.84037 R10 2.62788 -0.00032 -0.00577 0.00679 -0.00164 2.62624 R11 2.06057 -0.00063 0.00057 -0.00372 -0.00315 2.05743 R12 2.05803 -0.00020 0.00066 -0.00172 -0.00106 2.05698 R13 2.10984 0.00132 0.00799 -0.00185 0.00615 2.11599 R14 3.44129 0.00387 -0.00545 0.02713 0.01649 3.45777 R15 2.06581 0.00257 -0.01780 0.03260 0.01480 2.08061 R16 2.09594 0.00007 -0.00277 0.00340 0.00063 2.09657 R17 2.69230 -0.00101 0.00266 0.00181 0.00533 2.69763 R18 2.10935 -0.00092 0.00274 -0.00786 -0.00512 2.10423 R19 3.09221 0.02302 0.06396 0.01855 0.08150 3.17371 R20 2.76220 0.00122 -0.00029 0.00264 0.00235 2.76455 A1 2.09476 -0.00096 0.00111 0.00078 -0.00125 2.09351 A2 2.09684 0.00089 0.00139 0.00143 0.00437 2.10121 A3 2.09156 0.00006 -0.00252 -0.00217 -0.00314 2.08842 A4 2.06685 0.00563 0.03531 0.00469 0.03567 2.10253 A5 2.10038 -0.00226 0.00877 -0.01489 -0.01217 2.08821 A6 2.09576 -0.00220 -0.01778 0.01799 -0.00553 2.09023 A7 2.06015 -0.00347 0.03634 0.01463 0.01088 2.07104 A8 1.96617 0.00726 0.06212 0.09425 0.11967 2.08584 A9 2.04638 0.00624 0.06351 0.01819 0.04617 2.09254 A10 2.05634 0.00358 0.02535 0.00922 0.03013 2.08648 A11 2.13958 -0.00107 -0.01664 0.00579 -0.01322 2.12635 A12 2.05071 -0.00172 0.00838 0.00486 0.00975 2.06046 A13 2.09793 0.00067 -0.00817 0.01927 0.00662 2.10455 A14 2.09748 -0.00102 0.00650 -0.01965 -0.01090 2.08657 A15 2.08777 0.00036 0.00167 0.00042 0.00428 2.09205 A16 2.09143 -0.00033 -0.00017 0.01019 0.00384 2.09527 A17 2.09540 -0.00034 0.00001 -0.01005 -0.00696 2.08844 A18 2.09627 0.00066 0.00009 -0.00002 0.00313 2.09940 A19 1.78152 0.01055 0.09984 0.05444 0.15271 1.93424 A20 1.98182 -0.00272 -0.02263 -0.03219 -0.05413 1.92769 A21 2.00871 -0.00272 -0.05898 0.03013 -0.03382 1.97488 A22 1.93384 -0.00205 0.00640 -0.02514 -0.02161 1.91223 A23 1.83506 -0.00136 0.00420 -0.01641 -0.01033 1.82473 A24 1.91256 -0.00093 -0.01063 -0.00832 -0.02597 1.88659 A25 1.94892 0.00102 0.01318 -0.00453 0.01158 1.96050 A26 2.01204 0.00139 -0.02131 0.03254 0.00802 2.02007 A27 1.93585 -0.00018 0.00438 -0.00137 0.00100 1.93685 A28 1.84169 -0.00288 -0.02556 -0.00960 -0.03997 1.80172 A29 1.90188 0.00010 0.00312 -0.00291 0.00008 1.90196 A30 1.81528 0.00037 0.02695 -0.01620 0.01749 1.83277 A31 2.14322 -0.00440 0.00377 -0.00463 -0.00600 2.13722 A32 1.77988 -0.00254 -0.04131 0.01577 -0.03301 1.74688 A33 1.83529 -0.00072 -0.04110 0.03578 -0.00648 1.82881 A34 1.90756 -0.00211 -0.02663 -0.01431 -0.04146 1.86610 D1 -0.22975 0.00496 0.08495 0.05756 0.14212 -0.08762 D2 3.12621 -0.00090 -0.01712 0.01447 -0.00045 3.12576 D3 2.91987 0.00538 0.09310 0.05260 0.14446 3.06433 D4 -0.00736 -0.00048 -0.00896 0.00952 0.00189 -0.00547 D5 0.01096 0.00046 0.00979 -0.00008 0.00755 0.01850 D6 3.13825 0.00003 -0.00176 0.00934 0.00806 -3.13689 D7 -3.13864 0.00005 0.00166 0.00488 0.00526 -3.13338 D8 -0.01135 -0.00039 -0.00990 0.01430 0.00577 -0.00558 D9 0.46490 -0.01252 -0.17196 -0.13013 -0.29960 0.16530 D10 2.93737 0.00387 0.03137 0.05222 0.09314 3.03051 D11 -2.89048 -0.00669 -0.06479 -0.09132 -0.15769 -3.04817 D12 -0.41801 0.00970 0.13854 0.09103 0.23505 -0.18296 D13 -0.47575 0.01260 0.16122 0.14562 0.30165 -0.17410 D14 2.96048 0.00976 0.09944 0.06665 0.16069 3.12117 D15 -2.91776 -0.00469 -0.04993 -0.07365 -0.12047 -3.03823 D16 0.51846 -0.00752 -0.11171 -0.15262 -0.26142 0.25704 D17 2.02307 -0.00349 -0.08083 -0.04821 -0.13971 1.88336 D18 -2.17794 -0.00074 -0.02370 -0.06030 -0.09938 -2.27732 D19 0.04610 -0.00704 -0.12501 -0.07458 -0.20586 -0.15976 D20 -1.78197 0.00875 0.10558 0.13080 0.24391 -1.53806 D21 0.30020 0.01150 0.16271 0.11870 0.28425 0.58445 D22 2.52425 0.00520 0.06140 0.10443 0.17776 2.70201 D23 0.25892 -0.00483 -0.06904 -0.08685 -0.15027 0.10866 D24 -2.88767 -0.00475 -0.07621 -0.07726 -0.15130 -3.03897 D25 3.12107 -0.00209 -0.01611 -0.01184 -0.01872 3.10235 D26 -0.02552 -0.00201 -0.02328 -0.00225 -0.01976 -0.04528 D27 -2.85166 0.00402 0.06886 0.04894 0.11312 -2.73854 D28 -0.75027 0.00201 0.02902 0.05664 0.07489 -0.67537 D29 1.30652 0.00331 0.05295 0.05678 0.10414 1.41067 D30 0.58367 0.00035 0.00399 -0.03048 -0.02915 0.55452 D31 2.68506 -0.00166 -0.03585 -0.02278 -0.06737 2.61769 D32 -1.54133 -0.00037 -0.01191 -0.02264 -0.03812 -1.57945 D33 -0.02459 -0.00087 -0.02318 0.01678 -0.00452 -0.02911 D34 3.13131 -0.00043 -0.01162 0.00744 -0.00495 3.12636 D35 3.12197 -0.00095 -0.01604 0.00731 -0.00344 3.11853 D36 -0.00531 -0.00051 -0.00448 -0.00204 -0.00387 -0.00918 D37 -0.79144 -0.00701 -0.10981 -0.03357 -0.13738 -0.92882 D38 -2.78187 -0.00344 -0.04467 -0.03672 -0.07817 -2.86004 D39 1.20143 0.00319 0.00472 -0.00149 0.00522 1.20665 D40 -0.78900 0.00676 0.06987 -0.00463 0.06443 -0.72457 D41 -3.06459 -0.00019 0.00728 -0.04083 -0.03337 -3.09795 D42 1.22816 0.00338 0.07242 -0.04397 0.02584 1.25401 D43 0.04372 0.00235 0.02998 0.05024 0.07371 0.11743 D44 2.20276 0.00239 0.01239 0.05832 0.06381 2.26657 D45 -2.07949 0.00149 0.01744 0.04442 0.05487 -2.02462 D46 0.62298 0.00055 0.01560 -0.04099 -0.02683 0.59615 D47 2.55930 -0.00218 -0.06343 0.00109 -0.06132 2.49798 Item Value Threshold Converged? Maximum Force 0.023025 0.000450 NO RMS Force 0.004744 0.000300 NO Maximum Displacement 0.286364 0.001800 NO RMS Displacement 0.049125 0.001200 NO Predicted change in Energy=-2.518442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483291 0.245603 0.018475 2 6 0 -1.753953 -0.257090 0.281924 3 6 0 -2.849399 0.624578 0.486618 4 6 0 -2.671639 1.996008 0.220148 5 6 0 -1.377075 2.492701 -0.033873 6 6 0 -0.297394 1.625516 -0.150838 7 1 0 -4.575215 0.148024 1.683239 8 1 0 0.368778 -0.427517 -0.066985 9 1 0 -1.895041 -1.329861 0.397722 10 6 0 -4.218668 0.069368 0.624707 11 6 0 -3.789005 2.987362 0.387153 12 1 0 -1.225542 3.565153 -0.144528 13 1 0 0.697782 2.013147 -0.361099 14 1 0 -3.636830 3.900868 -0.223786 15 8 0 -5.082592 2.537095 -0.014982 16 16 0 -5.380444 0.951097 -0.480238 17 8 0 -6.709815 0.602757 0.021375 18 1 0 -3.904947 3.281092 1.454948 19 1 0 -4.275385 -1.005466 0.392887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391649 0.000000 3 C 2.441567 1.421000 0.000000 4 C 2.809530 2.433602 1.408342 0.000000 5 C 2.418892 2.793406 2.434858 1.409654 0.000000 6 C 1.402635 2.419308 2.814420 2.431447 1.389749 7 H 4.418688 3.176054 2.153473 3.029733 4.321352 8 H 1.089227 2.157954 3.430750 3.898724 3.402465 9 H 2.149175 1.088188 2.176817 3.419948 3.881564 10 C 3.788353 2.509761 1.483989 2.503780 3.792219 11 C 4.310559 3.831316 2.544701 1.503057 2.497871 12 H 3.405426 3.882090 3.417930 2.164809 1.088743 13 H 2.159450 3.402713 3.902466 3.419230 2.154549 14 H 4.833680 4.592340 3.443661 2.181092 2.669362 15 O 5.138640 4.356083 2.982696 2.482087 3.705831 16 S 4.972780 3.897697 2.729031 2.986637 4.313090 17 O 6.236760 5.036645 3.888411 4.276393 5.658009 18 H 4.794307 4.303661 3.018097 2.167307 3.037810 19 H 4.010653 2.632490 2.167779 3.407447 4.562839 6 7 8 9 10 6 C 0.000000 7 H 4.883295 0.000000 8 H 2.160037 5.276134 0.000000 9 H 3.404063 3.319643 2.480938 0.000000 10 C 4.289459 1.119733 4.665833 2.721876 0.000000 11 C 3.786213 3.218665 5.399519 4.714407 2.959009 12 H 2.150277 5.122286 4.299917 4.970255 4.665945 13 H 1.088505 5.955040 2.480239 4.298167 5.377878 14 H 4.041581 4.312905 5.899525 5.548029 3.967224 15 O 4.873146 2.974735 6.205566 5.028335 2.691699 16 S 5.138165 2.444166 5.926626 4.256949 1.829773 17 O 6.495756 2.743190 7.153723 5.201798 2.618077 18 H 4.281813 3.212085 5.859589 5.139877 3.332100 19 H 4.800221 1.756543 4.702527 2.402352 1.101011 11 12 13 14 15 11 C 0.000000 12 H 2.681021 0.000000 13 H 4.651907 2.480887 0.000000 14 H 1.109458 2.435835 4.729821 0.000000 15 O 1.427522 3.993810 5.814382 1.998425 0.000000 16 S 2.726063 4.920284 6.171464 3.436146 1.679455 17 O 3.788307 6.235429 7.550363 4.514519 2.528012 18 H 1.113510 3.133405 5.107918 1.809464 2.025111 19 H 4.022347 5.520953 5.866252 4.985996 3.656184 16 17 18 19 16 S 0.000000 17 O 1.462938 0.000000 18 H 3.369111 4.134718 0.000000 19 H 2.410734 2.941233 4.431679 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 2.958514 -1.002752 -0.175296 2 6 0 1.692597 -1.511784 0.098618 3 6 0 0.607020 -0.635869 0.369792 4 6 0 0.784526 0.745245 0.158975 5 6 0 2.074549 1.247780 -0.106400 6 6 0 3.146681 0.382552 -0.288919 7 1 0 -1.089888 -1.157956 1.588551 8 1 0 3.804855 -1.674639 -0.312007 9 1 0 1.549338 -2.588066 0.171054 10 6 0 -0.760933 -1.191513 0.518755 11 6 0 -0.323399 1.732471 0.397864 12 1 0 2.228379 2.323480 -0.173984 13 1 0 4.138011 0.775325 -0.507636 14 1 0 -0.182498 2.671278 -0.176318 15 8 0 -1.629013 1.305040 0.009930 16 16 0 -1.946332 -0.257953 -0.516312 17 8 0 -3.264099 -0.622991 0.003713 18 1 0 -0.410556 1.979597 1.480102 19 1 0 -0.828755 -2.254949 0.241755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3427492 0.6949778 0.5627138 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 339.8739664979 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000804 0.000627 -0.000526 Ang= 0.13 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) = -0.692746568774E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-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 -0.001937888 -0.000011672 -0.001601315 2 6 -0.003977590 0.005938386 0.011971290 3 6 0.001680094 -0.005154436 -0.031201436 4 6 0.004116484 0.000719425 0.016035855 5 6 -0.004180293 -0.000668216 -0.001998637 6 6 0.002180884 -0.000420137 0.002128011 7 1 0.001074956 -0.000365253 -0.003753928 8 1 -0.000407323 -0.000450651 -0.000758993 9 1 -0.000926430 0.000155059 -0.000190125 10 6 0.003204353 0.003021335 0.012833351 11 6 -0.001741076 -0.004428035 0.001814195 12 1 0.000002813 0.000526628 -0.001367130 13 1 0.000176390 0.000357649 -0.000168538 14 1 -0.000126134 0.000522625 -0.000475769 15 8 0.000897691 0.009620959 -0.001045901 16 16 -0.001046927 -0.007834538 -0.001969281 17 8 -0.000070520 0.001385527 -0.000187111 18 1 0.000690406 -0.000690769 -0.000398174 19 1 0.000390110 -0.002223885 0.000333635 ------------------------------------------------------------------- Cartesian Forces: Max 0.031201436 RMS 0.005786917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009809507 RMS 0.001921151 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 DE= -2.34D-02 DEPred=-2.52D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-01 DXNew= 8.4853D-01 2.7804D+00 Trust test= 9.29D-01 RLast= 9.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00684 0.01136 0.01500 0.01602 0.01720 Eigenvalues --- 0.01904 0.02054 0.02084 0.02110 0.02132 Eigenvalues --- 0.02228 0.04379 0.05416 0.06225 0.06479 Eigenvalues --- 0.07147 0.09513 0.10767 0.12338 0.12423 Eigenvalues --- 0.15681 0.15965 0.15999 0.16004 0.16056 Eigenvalues --- 0.20342 0.21442 0.21918 0.22021 0.23130 Eigenvalues --- 0.23568 0.24104 0.25075 0.30783 0.32128 Eigenvalues --- 0.32491 0.32528 0.33435 0.34802 0.34903 Eigenvalues --- 0.34908 0.34968 0.37214 0.39862 0.40832 Eigenvalues --- 0.42953 0.44517 0.45664 0.46168 0.47141 Eigenvalues --- 0.90845 RFO step: Lambda=-3.11353839D-03 EMin= 6.84140594D-03 Quartic linear search produced a step of 0.47926. Iteration 1 RMS(Cart)= 0.04300501 RMS(Int)= 0.00525002 Iteration 2 RMS(Cart)= 0.00455342 RMS(Int)= 0.00453984 Iteration 3 RMS(Cart)= 0.00001471 RMS(Int)= 0.00453983 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00453983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62984 -0.00103 -0.00037 -0.00228 -0.00251 2.62732 R2 2.65060 0.00011 -0.00339 0.00383 -0.00057 2.65003 R3 2.05834 0.00002 -0.00037 0.00023 -0.00015 2.05819 R4 2.68530 -0.00981 -0.00151 -0.03661 -0.03699 2.64831 R5 2.05638 -0.00005 0.00265 -0.00115 0.00150 2.05788 R6 2.66138 -0.00349 0.00559 -0.01750 -0.00958 2.65180 R7 2.80433 -0.00266 -0.03303 0.00757 -0.02504 2.77929 R8 2.66386 -0.00234 -0.00515 -0.00659 -0.01186 2.65200 R9 2.84037 -0.00113 0.00236 -0.00580 -0.00267 2.83770 R10 2.62624 0.00100 -0.00079 0.00564 0.00372 2.62996 R11 2.05743 0.00066 -0.00151 0.00352 0.00201 2.05943 R12 2.05698 0.00032 -0.00051 0.00156 0.00106 2.05803 R13 2.11599 -0.00392 0.00295 -0.01981 -0.01687 2.09912 R14 3.45777 0.00172 0.00790 0.00532 0.01032 3.46809 R15 2.08061 0.00208 0.00709 0.00676 0.01386 2.09447 R16 2.09657 0.00068 0.00030 0.00309 0.00339 2.09996 R17 2.69763 -0.00132 0.00255 -0.00278 0.00106 2.69868 R18 2.10423 -0.00064 -0.00245 -0.00182 -0.00428 2.09995 R19 3.17371 0.00657 0.03906 -0.00274 0.03622 3.20993 R20 2.76455 -0.00033 0.00113 -0.00110 0.00002 2.76458 A1 2.09351 -0.00009 -0.00060 0.00458 0.00200 2.09551 A2 2.10121 -0.00043 0.00209 -0.00775 -0.00470 2.09651 A3 2.08842 0.00053 -0.00150 0.00329 0.00274 2.09117 A4 2.10253 0.00076 0.01710 -0.01208 0.00330 2.10583 A5 2.08821 0.00053 -0.00583 0.01304 0.00518 2.09339 A6 2.09023 -0.00120 -0.00265 -0.00186 -0.00643 2.08380 A7 2.07104 0.00204 0.00522 0.02604 0.01031 2.08134 A8 2.08584 -0.00202 0.05735 -0.00783 0.02743 2.11328 A9 2.09254 0.00128 0.02213 -0.00223 -0.00416 2.08839 A10 2.08648 0.00046 0.01444 -0.00402 0.00708 2.09355 A11 2.12635 0.00036 -0.00634 0.00268 -0.00804 2.11832 A12 2.06046 -0.00060 0.00467 0.00842 0.01047 2.07093 A13 2.10455 -0.00083 0.00317 -0.00472 -0.00391 2.10063 A14 2.08657 0.00054 -0.00522 0.00521 0.00115 2.08772 A15 2.09205 0.00028 0.00205 -0.00044 0.00278 2.09483 A16 2.09527 -0.00181 0.00184 -0.00431 -0.00579 2.08947 A17 2.08844 0.00118 -0.00334 0.00608 0.00433 2.09277 A18 2.09940 0.00062 0.00150 -0.00155 0.00153 2.10093 A19 1.93424 0.00069 0.07319 -0.04480 0.02747 1.96170 A20 1.92769 -0.00115 -0.02594 -0.01399 -0.04027 1.88742 A21 1.97488 -0.00031 -0.01621 0.02121 0.00416 1.97904 A22 1.91223 0.00065 -0.01036 0.01158 0.00023 1.91246 A23 1.82473 -0.00036 -0.00495 0.00266 -0.00266 1.82207 A24 1.88659 0.00058 -0.01245 0.02593 0.01301 1.89960 A25 1.96050 -0.00086 0.00555 -0.01169 -0.00431 1.95620 A26 2.02007 0.00179 0.00385 0.01169 0.01254 2.03261 A27 1.93685 -0.00051 0.00048 -0.00548 -0.00564 1.93122 A28 1.80172 -0.00107 -0.01915 0.00648 -0.01428 1.78745 A29 1.90196 0.00041 0.00004 0.00066 0.00055 1.90251 A30 1.83277 0.00027 0.00838 -0.00057 0.01127 1.84404 A31 2.13722 -0.00279 -0.00288 -0.00845 -0.01467 2.12255 A32 1.74688 -0.00040 -0.01582 0.00905 -0.01291 1.73397 A33 1.82881 0.00205 -0.00311 0.02418 0.02145 1.85027 A34 1.86610 -0.00151 -0.01987 -0.00032 -0.01824 1.84786 D1 -0.08762 0.00186 0.06811 0.01117 0.07989 -0.00773 D2 3.12576 0.00051 -0.00022 0.02576 0.02836 -3.12906 D3 3.06433 0.00159 0.06924 -0.00167 0.06691 3.13124 D4 -0.00547 0.00024 0.00091 0.01293 0.01538 0.00991 D5 0.01850 -0.00016 0.00362 -0.01397 -0.01174 0.00676 D6 -3.13689 -0.00005 0.00386 0.00380 0.00731 -3.12957 D7 -3.13338 0.00010 0.00252 -0.00129 0.00115 -3.13222 D8 -0.00558 0.00021 0.00276 0.01648 0.02021 0.01463 D9 0.16530 -0.00342 -0.14358 -0.02253 -0.16375 0.00155 D10 3.03051 0.00198 0.04464 0.04109 0.09235 3.12286 D11 -3.04817 -0.00199 -0.07557 -0.03653 -0.11203 3.12299 D12 -0.18296 0.00340 0.11265 0.02709 0.14408 -0.03888 D13 -0.17410 0.00333 0.14457 0.03854 0.17966 0.00556 D14 3.12117 0.00164 0.07701 -0.01677 0.05620 -3.10582 D15 -3.03823 -0.00155 -0.05774 -0.02444 -0.07783 -3.11605 D16 0.25704 -0.00324 -0.12529 -0.07975 -0.20129 0.05575 D17 1.88336 -0.00243 -0.06696 0.02652 -0.04399 1.83937 D18 -2.27732 -0.00193 -0.04763 0.00160 -0.05308 -2.33041 D19 -0.15976 -0.00224 -0.09866 0.03969 -0.06239 -0.22215 D20 -1.53806 0.00315 0.11690 0.09543 0.21548 -1.32258 D21 0.58445 0.00365 0.13623 0.07051 0.20639 0.79083 D22 2.70201 0.00334 0.08519 0.10860 0.19708 2.89909 D23 0.10866 -0.00195 -0.07202 -0.04604 -0.11518 -0.00652 D24 -3.03897 -0.00196 -0.07251 -0.03726 -0.10917 3.13505 D25 3.10235 -0.00024 -0.00897 0.00675 0.00333 3.10567 D26 -0.04528 -0.00025 -0.00947 0.01552 0.00934 -0.03594 D27 -2.73854 0.00076 0.05421 -0.00537 0.04735 -2.69119 D28 -0.67537 -0.00003 0.03589 0.00272 0.03413 -0.64124 D29 1.41067 0.00121 0.04991 0.00609 0.05373 1.46439 D30 0.55452 -0.00100 -0.01397 -0.05885 -0.07429 0.48023 D31 2.61769 -0.00178 -0.03229 -0.05075 -0.08751 2.53019 D32 -1.57945 -0.00054 -0.01827 -0.04738 -0.06791 -1.64737 D33 -0.02911 0.00012 -0.00217 0.03146 0.02947 0.00035 D34 3.12636 0.00000 -0.00237 0.01351 0.01030 3.13666 D35 3.11853 0.00012 -0.00165 0.02264 0.02343 -3.14122 D36 -0.00918 0.00000 -0.00185 0.00469 0.00427 -0.00491 D37 -0.92882 -0.00118 -0.06584 -0.01110 -0.07411 -1.00293 D38 -2.86004 -0.00001 -0.03746 -0.02092 -0.05599 -2.91603 D39 1.20665 -0.00065 0.00250 -0.06872 -0.06589 1.14076 D40 -0.72457 0.00053 0.03088 -0.07853 -0.04776 -0.77233 D41 -3.09795 -0.00043 -0.01599 -0.04599 -0.06198 3.12325 D42 1.25401 0.00074 0.01238 -0.05580 -0.04385 1.21015 D43 0.11743 0.00172 0.03533 0.06521 0.09783 0.21526 D44 2.26657 0.00091 0.03058 0.06217 0.08935 2.35591 D45 -2.02462 0.00104 0.02630 0.06527 0.08840 -1.93622 D46 0.59615 -0.00148 -0.01286 -0.05596 -0.06880 0.52735 D47 2.49798 0.00015 -0.02939 -0.02635 -0.05561 2.44237 Item Value Threshold Converged? Maximum Force 0.009810 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.200494 0.001800 NO RMS Displacement 0.044751 0.001200 NO Predicted change in Energy=-3.820872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487332 0.247623 0.005871 2 6 0 -1.757416 -0.254008 0.267093 3 6 0 -2.855235 0.608532 0.388798 4 6 0 -2.661030 1.990538 0.242106 5 6 0 -1.379241 2.492979 -0.029993 6 6 0 -0.295221 1.628191 -0.147968 7 1 0 -4.535868 0.253845 1.689416 8 1 0 0.361408 -0.429832 -0.077443 9 1 0 -1.902391 -1.325353 0.397811 10 6 0 -4.206691 0.086395 0.641802 11 6 0 -3.794717 2.961200 0.407967 12 1 0 -1.235701 3.566720 -0.148954 13 1 0 0.698789 2.017393 -0.363666 14 1 0 -3.625707 3.901779 -0.159154 15 8 0 -5.070720 2.537543 -0.073432 16 16 0 -5.366904 0.922489 -0.508388 17 8 0 -6.711116 0.616309 -0.018928 18 1 0 -3.945761 3.207728 1.480944 19 1 0 -4.288822 -1.009636 0.498984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390318 0.000000 3 C 2.425665 1.401425 0.000000 4 C 2.796162 2.419738 1.403274 0.000000 5 C 2.416280 2.788766 2.430038 1.403377 0.000000 6 C 1.402333 2.419290 2.807399 2.424975 1.391717 7 H 4.384633 3.162390 2.154516 2.936976 4.234900 8 H 1.089149 2.153842 3.412091 3.885284 3.402195 9 H 2.151805 1.088984 2.155900 3.405131 3.877675 10 C 3.776775 2.501045 1.470739 2.484872 3.773252 11 C 4.296973 3.808938 2.533386 1.501646 2.499113 12 H 3.405940 3.878562 3.415105 2.160750 1.089805 13 H 2.162296 3.404418 3.896431 3.414098 2.157714 14 H 4.819697 4.576326 3.426274 2.178176 2.654808 15 O 5.124204 4.345882 2.973738 2.491061 3.692003 16 S 4.952790 3.874779 2.685516 3.004285 4.312395 17 O 6.234743 5.037697 3.877386 4.284839 5.652513 18 H 4.785269 4.271523 3.022889 2.160279 3.062813 19 H 4.034252 2.651936 2.164666 3.422973 4.584080 6 7 8 9 10 6 C 0.000000 7 H 4.821606 0.000000 8 H 2.161386 5.250954 0.000000 9 H 3.406507 3.331263 2.480446 0.000000 10 C 4.277904 1.110807 4.653099 2.713368 0.000000 11 C 3.785822 3.085642 5.385916 4.685674 2.913573 12 H 2.154622 5.024525 4.304450 4.967475 4.643785 13 H 1.089064 5.892952 2.486897 4.303479 5.366885 14 H 4.032550 4.189633 5.887836 5.531992 3.941602 15 O 4.861878 2.934105 6.189777 5.018201 2.695595 16 S 5.133214 2.442959 5.901528 4.228101 1.835234 17 O 6.496480 2.789538 7.149715 5.202649 2.643769 18 H 4.298225 3.019455 5.849112 5.088946 3.242679 19 H 4.829651 1.753438 4.721555 2.409350 1.108344 11 12 13 14 15 11 C 0.000000 12 H 2.688007 0.000000 13 H 4.655941 2.487723 0.000000 14 H 1.111251 2.413400 4.721652 0.000000 15 O 1.428080 3.971433 5.800174 1.989108 0.000000 16 S 2.732732 4.918129 6.165419 3.468415 1.698621 17 O 3.766449 6.221093 7.549077 4.509293 2.526858 18 H 1.111247 3.182746 5.137250 1.809437 2.032428 19 H 4.002495 5.539351 5.897740 4.999486 3.677159 16 17 18 19 16 S 0.000000 17 O 1.462950 0.000000 18 H 3.346552 4.075813 0.000000 19 H 2.431083 2.963011 4.343742 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 2.948784 -1.001713 -0.179236 2 6 0 1.684010 -1.505600 0.102599 3 6 0 0.596153 -0.642087 0.289431 4 6 0 0.794897 0.743277 0.187236 5 6 0 2.071042 1.248305 -0.105795 6 6 0 3.145206 0.382485 -0.288558 7 1 0 -1.046168 -1.034917 1.627491 8 1 0 3.790082 -1.680307 -0.313299 9 1 0 1.536035 -2.580200 0.198632 10 6 0 -0.750340 -1.165718 0.564820 11 6 0 -0.326745 1.713418 0.423218 12 1 0 2.217959 2.324878 -0.189953 13 1 0 4.134693 0.773866 -0.520498 14 1 0 -0.168974 2.673180 -0.114224 15 8 0 -1.619661 1.314662 -0.033702 16 16 0 -1.939685 -0.281746 -0.517832 17 8 0 -3.270270 -0.598260 0.001384 18 1 0 -0.443229 1.921338 1.508607 19 1 0 -0.844042 -2.255321 0.384792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3552459 0.6965698 0.5653890 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 340.2873624214 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002653 0.000026 0.000363 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) = -0.734998497333E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 0.003587963 0.002117914 -0.000609271 2 6 0.000768415 -0.005900705 0.001339384 3 6 0.002151161 0.003466763 -0.001305241 4 6 -0.001400975 0.004300325 -0.000811878 5 6 -0.000690006 0.001759192 -0.000130578 6 6 0.001954029 -0.002225038 -0.000546679 7 1 0.001207599 0.000116096 -0.000028742 8 1 0.000127885 -0.000155577 -0.000184425 9 1 0.000344400 -0.000724607 -0.000578578 10 6 -0.007480779 -0.004202675 0.001283691 11 6 -0.002684194 -0.000695833 0.001963767 12 1 0.000542505 0.000126575 -0.000068834 13 1 -0.000249065 0.000098519 0.000320633 14 1 0.000011107 0.000658440 0.000236653 15 8 0.002466058 0.002252505 -0.002835659 16 16 -0.002031640 -0.002204582 0.001561277 17 8 0.001464231 0.000372001 -0.000492833 18 1 0.000078567 -0.000341271 0.000449659 19 1 -0.000167259 0.001181958 0.000437652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480779 RMS 0.002019484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006714463 RMS 0.001263298 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= -4.23D-03 DEPred=-3.82D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 1.4270D+00 1.9316D+00 Trust test= 1.11D+00 RLast= 6.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.01111 0.01366 0.01481 0.01666 Eigenvalues --- 0.01892 0.01918 0.02084 0.02108 0.02129 Eigenvalues --- 0.02159 0.04497 0.05438 0.06268 0.06570 Eigenvalues --- 0.07153 0.09235 0.10618 0.12359 0.12508 Eigenvalues --- 0.15576 0.15998 0.16000 0.16024 0.16062 Eigenvalues --- 0.20824 0.21539 0.22005 0.22157 0.23344 Eigenvalues --- 0.23770 0.24087 0.25281 0.30836 0.32135 Eigenvalues --- 0.32470 0.32516 0.33660 0.34805 0.34902 Eigenvalues --- 0.34917 0.34968 0.38157 0.40045 0.41216 Eigenvalues --- 0.43020 0.44546 0.45759 0.46335 0.48203 Eigenvalues --- 0.90864 RFO step: Lambda=-9.88964761D-04 EMin= 7.77868194D-03 Quartic linear search produced a step of 0.04317. Iteration 1 RMS(Cart)= 0.02152272 RMS(Int)= 0.00044742 Iteration 2 RMS(Cart)= 0.00048611 RMS(Int)= 0.00022309 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 0.00373 -0.00011 0.00850 0.00842 2.63574 R2 2.65003 -0.00008 -0.00002 0.00033 0.00028 2.65031 R3 2.05819 0.00021 -0.00001 0.00066 0.00065 2.05884 R4 2.64831 0.00622 -0.00160 0.01555 0.01401 2.66232 R5 2.05788 0.00060 0.00006 0.00157 0.00164 2.05952 R6 2.65180 0.00380 -0.00041 0.00681 0.00645 2.65825 R7 2.77929 0.00671 -0.00108 0.03136 0.03034 2.80964 R8 2.65200 0.00194 -0.00051 0.00389 0.00335 2.65534 R9 2.83770 0.00088 -0.00012 0.00167 0.00153 2.83923 R10 2.62996 0.00311 0.00016 0.00709 0.00719 2.63716 R11 2.05943 0.00020 0.00009 0.00091 0.00099 2.06043 R12 2.05803 -0.00026 0.00005 -0.00063 -0.00058 2.05745 R13 2.09912 -0.00037 -0.00073 -0.00261 -0.00334 2.09578 R14 3.46809 -0.00014 0.00045 -0.00102 -0.00050 3.46759 R15 2.09447 -0.00121 0.00060 -0.00365 -0.00305 2.09141 R16 2.09996 0.00044 0.00015 0.00158 0.00173 2.10169 R17 2.69868 -0.00077 0.00005 -0.00169 -0.00174 2.69694 R18 2.09995 0.00035 -0.00018 0.00111 0.00093 2.10088 R19 3.20993 0.00183 0.00156 0.00236 0.00386 3.21379 R20 2.76458 -0.00159 0.00000 -0.00193 -0.00193 2.76264 A1 2.09551 0.00015 0.00009 0.00119 0.00127 2.09677 A2 2.09651 -0.00009 -0.00020 -0.00111 -0.00131 2.09520 A3 2.09117 -0.00006 0.00012 -0.00007 0.00004 2.09121 A4 2.10583 -0.00138 0.00014 -0.00799 -0.00787 2.09796 A5 2.09339 0.00014 0.00022 0.00115 0.00123 2.09462 A6 2.08380 0.00125 -0.00028 0.00722 0.00680 2.09060 A7 2.08134 0.00058 0.00044 0.00657 0.00642 2.08777 A8 2.11328 0.00028 0.00118 0.00229 0.00277 2.11604 A9 2.08839 -0.00086 -0.00018 -0.00815 -0.00944 2.07894 A10 2.09355 -0.00116 0.00031 -0.00450 -0.00412 2.08943 A11 2.11832 -0.00002 -0.00035 -0.00448 -0.00529 2.11303 A12 2.07093 0.00118 0.00045 0.00899 0.00955 2.08048 A13 2.10063 0.00057 -0.00017 0.00016 -0.00011 2.10052 A14 2.08772 0.00025 0.00005 0.00376 0.00386 2.09158 A15 2.09483 -0.00082 0.00012 -0.00392 -0.00375 2.09108 A16 2.08947 0.00124 -0.00025 0.00459 0.00424 2.09371 A17 2.09277 -0.00043 0.00019 -0.00074 -0.00051 2.09226 A18 2.10093 -0.00080 0.00007 -0.00383 -0.00372 2.09721 A19 1.96170 -0.00086 0.00119 -0.01383 -0.01262 1.94909 A20 1.88742 -0.00097 -0.00174 -0.00914 -0.01109 1.87634 A21 1.97904 0.00076 0.00018 0.00705 0.00736 1.98640 A22 1.91246 0.00116 0.00001 0.01018 0.01012 1.92258 A23 1.82207 -0.00011 -0.00011 0.00220 0.00202 1.82409 A24 1.89960 0.00014 0.00056 0.00485 0.00552 1.90512 A25 1.95620 -0.00040 -0.00019 -0.00191 -0.00198 1.95421 A26 2.03261 -0.00024 0.00054 -0.00317 -0.00324 2.02937 A27 1.93122 0.00040 -0.00024 0.00139 0.00130 1.93252 A28 1.78745 0.00003 -0.00062 0.00044 0.00010 1.78754 A29 1.90251 -0.00006 0.00002 -0.00010 -0.00012 1.90240 A30 1.84404 0.00028 0.00049 0.00362 0.00422 1.84825 A31 2.12255 0.00118 -0.00063 0.00450 0.00288 2.12544 A32 1.73397 0.00053 -0.00056 0.00527 0.00407 1.73804 A33 1.85027 0.00012 0.00093 0.00593 0.00695 1.85721 A34 1.84786 -0.00017 -0.00079 0.00062 -0.00002 1.84785 D1 -0.00773 0.00008 0.00345 0.01058 0.01402 0.00629 D2 -3.12906 -0.00016 0.00122 -0.01105 -0.00972 -3.13878 D3 3.13124 0.00012 0.00289 0.01248 0.01532 -3.13662 D4 0.00991 -0.00012 0.00066 -0.00915 -0.00842 0.00149 D5 0.00676 -0.00008 -0.00051 -0.00250 -0.00306 0.00369 D6 -3.12957 -0.00015 0.00032 -0.00785 -0.00757 -3.13714 D7 -3.13222 -0.00012 0.00005 -0.00439 -0.00435 -3.13658 D8 0.01463 -0.00019 0.00087 -0.00975 -0.00885 0.00578 D9 0.00155 0.00000 -0.00707 -0.01440 -0.02152 -0.01997 D10 3.12286 0.00027 0.00399 0.02621 0.03051 -3.12982 D11 3.12299 0.00023 -0.00484 0.00704 0.00211 3.12510 D12 -0.03888 0.00050 0.00622 0.04765 0.05413 0.01525 D13 0.00556 -0.00009 0.00776 0.01025 0.01808 0.02364 D14 -3.10582 -0.00011 0.00243 0.00953 0.01199 -3.09383 D15 -3.11605 -0.00037 -0.00336 -0.02989 -0.03297 3.13416 D16 0.05575 -0.00039 -0.00869 -0.03061 -0.03906 0.01670 D17 1.83937 -0.00024 -0.00190 -0.00380 -0.00564 1.83373 D18 -2.33041 0.00000 -0.00229 -0.00598 -0.00824 -2.33865 D19 -0.22215 -0.00001 -0.00269 -0.00174 -0.00437 -0.22652 D20 -1.32258 0.00005 0.00930 0.03714 0.04631 -1.27627 D21 0.79083 0.00029 0.00891 0.03496 0.04370 0.83454 D22 2.89909 0.00028 0.00851 0.03920 0.04757 2.94666 D23 -0.00652 0.00008 -0.00497 -0.00240 -0.00731 -0.01383 D24 3.13505 0.00008 -0.00471 -0.00088 -0.00560 3.12945 D25 3.10567 0.00009 0.00014 -0.00193 -0.00159 3.10409 D26 -0.03594 0.00008 0.00040 -0.00041 0.00012 -0.03582 D27 -2.69119 -0.00008 0.00204 -0.02139 -0.01917 -2.71036 D28 -0.64124 -0.00052 0.00147 -0.02455 -0.02287 -0.66411 D29 1.46439 -0.00001 0.00232 -0.02092 -0.01857 1.44582 D30 0.48023 -0.00006 -0.00321 -0.02187 -0.02500 0.45523 D31 2.53019 -0.00050 -0.00378 -0.02503 -0.02870 2.50149 D32 -1.64737 0.00001 -0.00293 -0.02140 -0.02440 -1.67176 D33 0.00035 0.00000 0.00127 -0.00151 -0.00025 0.00010 D34 3.13666 0.00008 0.00044 0.00388 0.00428 3.14093 D35 -3.14122 0.00001 0.00101 -0.00304 -0.00195 3.14001 D36 -0.00491 0.00008 0.00018 0.00235 0.00257 -0.00234 D37 -1.00293 0.00048 -0.00320 0.00419 0.00109 -1.00184 D38 -2.91603 0.00044 -0.00242 -0.00004 -0.00235 -2.91838 D39 1.14076 -0.00048 -0.00284 -0.01230 -0.01520 1.12556 D40 -0.77233 -0.00053 -0.00206 -0.01653 -0.01864 -0.79098 D41 3.12325 0.00007 -0.00268 -0.00172 -0.00435 3.11890 D42 1.21015 0.00003 -0.00189 -0.00595 -0.00778 1.20237 D43 0.21526 0.00185 0.00422 0.07082 0.07507 0.29032 D44 2.35591 0.00123 0.00386 0.06690 0.07078 2.42669 D45 -1.93622 0.00128 0.00382 0.06829 0.07224 -1.86398 D46 0.52735 -0.00047 -0.00297 -0.05153 -0.05449 0.47287 D47 2.44237 -0.00019 -0.00240 -0.04308 -0.04553 2.39684 Item Value Threshold Converged? Maximum Force 0.006714 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.087839 0.001800 NO RMS Displacement 0.021604 0.001200 NO Predicted change in Energy=-5.215645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477153 0.246594 0.000824 2 6 0 -1.749667 -0.263259 0.258037 3 6 0 -2.853149 0.606029 0.365271 4 6 0 -2.660483 1.993401 0.235475 5 6 0 -1.375218 2.496476 -0.028054 6 6 0 -0.288587 1.628682 -0.144903 7 1 0 -4.518965 0.291804 1.701253 8 1 0 0.373619 -0.428393 -0.086200 9 1 0 -1.893471 -1.337390 0.373530 10 6 0 -4.216977 0.088913 0.653586 11 6 0 -3.803266 2.954052 0.404500 12 1 0 -1.225572 3.570637 -0.140326 13 1 0 0.705849 2.021776 -0.349748 14 1 0 -3.626060 3.910444 -0.134783 15 8 0 -5.063214 2.535409 -0.119004 16 16 0 -5.375648 0.909737 -0.508669 17 8 0 -6.722936 0.631765 -0.013916 18 1 0 -3.977930 3.172271 1.480525 19 1 0 -4.310849 -1.008515 0.545467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394776 0.000000 3 C 2.430509 1.408841 0.000000 4 C 2.805945 2.433641 1.406687 0.000000 5 C 2.422669 2.799678 2.431620 1.405148 0.000000 6 C 1.402484 2.424161 2.807681 2.429732 1.395524 7 H 4.385173 3.171746 2.158362 2.915114 4.211203 8 H 1.089493 2.157339 3.418463 3.895425 3.408324 9 H 2.157283 1.089851 2.167471 3.420751 3.889522 10 C 3.799637 2.523509 1.486795 2.494907 3.786369 11 C 4.307703 3.819660 2.533273 1.502455 2.508365 12 H 3.410178 3.890003 3.419581 2.165149 1.090331 13 H 2.161866 3.408863 3.896416 3.416941 2.158626 14 H 4.832991 4.592924 3.430248 2.178184 2.660261 15 O 5.126889 4.353653 2.973452 2.488482 3.689323 16 S 4.969365 3.887350 2.686821 3.016653 4.330378 17 O 6.257666 5.060477 3.888406 4.291826 5.663518 18 H 4.796305 4.273464 3.015712 2.162302 3.083281 19 H 4.070523 2.682848 2.182684 3.439665 4.607800 6 7 8 9 10 6 C 0.000000 7 H 4.805375 0.000000 8 H 2.161833 5.258426 0.000000 9 H 3.412038 3.363085 2.485422 0.000000 10 C 4.294266 1.109039 4.678510 2.740703 0.000000 11 C 3.796237 3.046532 5.397045 4.697313 2.905550 12 H 2.156189 4.998859 4.307271 4.979846 4.658455 13 H 1.088755 5.873507 2.486597 4.308548 5.383015 14 H 4.042928 4.154860 5.901297 5.549776 3.946493 15 O 4.860029 2.939951 6.192282 5.028761 2.701547 16 S 5.150475 2.449388 5.918035 4.237146 1.834968 17 O 6.512438 2.813338 7.175671 5.229859 2.649544 18 H 4.316936 2.939138 5.861347 5.089936 3.201260 19 H 4.859013 1.752137 4.762329 2.445698 1.106729 11 12 13 14 15 11 C 0.000000 12 H 2.705830 0.000000 13 H 4.665849 2.484596 0.000000 14 H 1.112166 2.424426 4.730615 0.000000 15 O 1.427160 3.974877 5.796477 1.989065 0.000000 16 S 2.735961 4.943601 6.184375 3.493579 1.700666 17 O 3.754006 6.234898 7.565168 4.511650 2.527762 18 H 1.111737 3.218901 5.158616 1.810506 2.035173 19 H 3.997430 5.563980 5.928855 5.012767 3.683337 16 17 18 19 16 S 0.000000 17 O 1.461928 0.000000 18 H 3.321080 4.027727 0.000000 19 H 2.434068 2.970117 4.296992 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 2.960222 -1.000068 -0.183086 2 6 0 1.692989 -1.513020 0.093322 3 6 0 0.598963 -0.642889 0.268856 4 6 0 0.796468 0.747498 0.187728 5 6 0 2.076207 1.253861 -0.095651 6 6 0 3.153103 0.385689 -0.280206 7 1 0 -1.026840 -1.000881 1.642585 8 1 0 3.803539 -1.675531 -0.322951 9 1 0 1.545899 -2.590106 0.170949 10 6 0 -0.758625 -1.163849 0.578880 11 6 0 -0.334345 1.706687 0.429785 12 1 0 2.229235 2.330819 -0.170242 13 1 0 4.143259 0.781361 -0.500256 14 1 0 -0.167701 2.682675 -0.076763 15 8 0 -1.612512 1.315613 -0.070352 16 16 0 -1.947284 -0.291764 -0.513671 17 8 0 -3.280433 -0.582001 0.011411 18 1 0 -0.474326 1.883188 1.518459 19 1 0 -0.862856 -2.255651 0.430709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3546791 0.6925005 0.5627220 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 339.8609254255 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 0.000098 -0.000014 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) = -0.740324475939E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705104 0.001421287 0.000146014 2 6 -0.002922132 0.001294730 -0.001595564 3 6 -0.000166587 -0.002190777 0.004137474 4 6 0.000363663 -0.000021276 -0.002155198 5 6 -0.000515187 -0.001136527 0.000050157 6 6 -0.001096993 -0.001085766 0.000198448 7 1 0.000783705 0.000111370 0.000059805 8 1 -0.000175200 0.000030044 0.000115206 9 1 0.000074615 0.000804301 0.000011019 10 6 0.002704030 0.000363876 -0.002143989 11 6 -0.001635323 -0.000514933 0.002336322 12 1 0.000082656 -0.000385963 0.000076252 13 1 -0.000184555 0.000090225 0.000116793 14 1 -0.000389213 0.000233395 0.000405950 15 8 0.002912802 0.001487324 -0.003500559 16 16 -0.001355710 -0.001521137 0.001629093 17 8 0.001135317 -0.000075563 0.000058772 18 1 0.000409894 -0.000382817 0.000143340 19 1 0.000679324 0.001478208 -0.000089336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137474 RMS 0.001340352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005148399 RMS 0.000870295 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.33D-04 DEPred=-5.22D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.4000D+00 6.1443D-01 Trust test= 1.02D+00 RLast= 2.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00550 0.00949 0.01253 0.01462 0.01667 Eigenvalues --- 0.01893 0.02068 0.02100 0.02108 0.02134 Eigenvalues --- 0.02313 0.04465 0.05543 0.06079 0.06641 Eigenvalues --- 0.07160 0.08973 0.10480 0.12341 0.12481 Eigenvalues --- 0.15742 0.15972 0.16000 0.16012 0.16066 Eigenvalues --- 0.20738 0.21904 0.22014 0.22322 0.23427 Eigenvalues --- 0.23886 0.24260 0.27710 0.30875 0.32137 Eigenvalues --- 0.32449 0.32513 0.33433 0.34829 0.34908 Eigenvalues --- 0.34917 0.34967 0.39308 0.40190 0.41886 Eigenvalues --- 0.43055 0.44492 0.45923 0.46375 0.65773 Eigenvalues --- 0.90659 RFO step: Lambda=-8.03767232D-04 EMin= 5.49773892D-03 Quartic linear search produced a step of 0.07599. Iteration 1 RMS(Cart)= 0.03169120 RMS(Int)= 0.00099195 Iteration 2 RMS(Cart)= 0.00116572 RMS(Int)= 0.00035910 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00035909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63574 -0.00119 0.00064 0.00348 0.00420 2.63995 R2 2.65031 -0.00180 0.00002 -0.00379 -0.00364 2.64667 R3 2.05884 -0.00016 0.00005 -0.00005 0.00000 2.05885 R4 2.66232 -0.00408 0.00106 -0.00250 -0.00149 2.66083 R5 2.05952 -0.00080 0.00012 -0.00104 -0.00091 2.05861 R6 2.65825 -0.00078 0.00049 0.00220 0.00259 2.66084 R7 2.80964 -0.00515 0.00231 -0.00649 -0.00403 2.80561 R8 2.65534 -0.00170 0.00025 -0.00171 -0.00153 2.65381 R9 2.83923 -0.00032 0.00012 -0.00155 -0.00156 2.83767 R10 2.63716 -0.00135 0.00055 0.00202 0.00262 2.63977 R11 2.06043 -0.00038 0.00008 -0.00059 -0.00052 2.05991 R12 2.05745 -0.00016 -0.00004 -0.00094 -0.00099 2.05646 R13 2.09578 -0.00014 -0.00025 -0.00206 -0.00232 2.09346 R14 3.46759 -0.00096 -0.00004 -0.00202 -0.00183 3.46575 R15 2.09141 -0.00151 -0.00023 -0.00663 -0.00686 2.08455 R16 2.10169 -0.00006 0.00013 0.00098 0.00111 2.10280 R17 2.69694 -0.00121 -0.00013 -0.00422 -0.00460 2.69235 R18 2.10088 0.00000 0.00007 0.00050 0.00057 2.10145 R19 3.21379 0.00069 0.00029 0.00993 0.01015 3.22394 R20 2.76264 -0.00101 -0.00015 -0.00241 -0.00256 2.76008 A1 2.09677 0.00001 0.00010 0.00057 0.00070 2.09747 A2 2.09520 -0.00011 -0.00010 -0.00113 -0.00125 2.09395 A3 2.09121 0.00010 0.00000 0.00057 0.00055 2.09176 A4 2.09796 -0.00004 -0.00060 -0.00435 -0.00510 2.09286 A5 2.09462 0.00007 0.00009 0.00054 0.00069 2.09531 A6 2.09060 -0.00003 0.00052 0.00381 0.00439 2.09498 A7 2.08777 0.00072 0.00049 0.00512 0.00563 2.09340 A8 2.11604 -0.00134 0.00021 0.00142 0.00217 2.11822 A9 2.07894 0.00063 -0.00072 -0.00671 -0.00812 2.07082 A10 2.08943 -0.00050 -0.00031 -0.00227 -0.00240 2.08702 A11 2.11303 0.00030 -0.00040 -0.00898 -0.01033 2.10270 A12 2.08048 0.00020 0.00073 0.01139 0.01286 2.09334 A13 2.10052 -0.00013 -0.00001 -0.00155 -0.00175 2.09877 A14 2.09158 0.00020 0.00029 0.00395 0.00434 2.09593 A15 2.09108 -0.00006 -0.00028 -0.00240 -0.00259 2.08849 A16 2.09371 -0.00004 0.00032 0.00272 0.00305 2.09676 A17 2.09226 0.00017 -0.00004 0.00048 0.00043 2.09269 A18 2.09721 -0.00014 -0.00028 -0.00319 -0.00349 2.09373 A19 1.94909 -0.00063 -0.00096 -0.00522 -0.00617 1.94292 A20 1.87634 0.00004 -0.00084 -0.00969 -0.01092 1.86542 A21 1.98640 -0.00032 0.00056 -0.00278 -0.00197 1.98443 A22 1.92258 0.00081 0.00077 0.01270 0.01347 1.93604 A23 1.82409 0.00024 0.00015 0.00343 0.00348 1.82757 A24 1.90512 -0.00009 0.00042 0.00283 0.00339 1.90851 A25 1.95421 0.00041 -0.00015 0.00172 0.00189 1.95610 A26 2.02937 -0.00110 -0.00025 -0.01473 -0.01651 2.01286 A27 1.93252 0.00003 0.00010 0.00398 0.00441 1.93693 A28 1.78754 -0.00017 0.00001 -0.00482 -0.00423 1.78331 A29 1.90240 -0.00013 -0.00001 0.00089 0.00078 1.90318 A30 1.84825 0.00099 0.00032 0.01345 0.01413 1.86238 A31 2.12544 -0.00017 0.00022 -0.00130 -0.00330 2.12213 A32 1.73804 0.00007 0.00031 0.00327 0.00249 1.74053 A33 1.85721 -0.00012 0.00053 0.00304 0.00376 1.86097 A34 1.84785 0.00023 0.00000 -0.00048 -0.00012 1.84773 D1 0.00629 -0.00022 0.00107 -0.00107 -0.00001 0.00628 D2 -3.13878 0.00005 -0.00074 -0.00415 -0.00488 3.13952 D3 -3.13662 -0.00025 0.00116 0.00028 0.00144 -3.13518 D4 0.00149 0.00003 -0.00064 -0.00279 -0.00343 -0.00194 D5 0.00369 -0.00008 -0.00023 -0.00848 -0.00871 -0.00501 D6 -3.13714 -0.00004 -0.00057 -0.00521 -0.00577 3.14027 D7 -3.13658 -0.00005 -0.00033 -0.00983 -0.01016 3.13645 D8 0.00578 -0.00001 -0.00067 -0.00656 -0.00723 -0.00145 D9 -0.01997 0.00050 -0.00163 0.01134 0.00969 -0.01028 D10 -3.12982 -0.00004 0.00232 0.01773 0.02006 -3.10976 D11 3.12510 0.00023 0.00016 0.01441 0.01457 3.13967 D12 0.01525 -0.00031 0.00411 0.02081 0.02493 0.04018 D13 0.02364 -0.00049 0.00137 -0.01210 -0.01069 0.01294 D14 -3.09383 -0.00030 0.00091 -0.01897 -0.01809 -3.11191 D15 3.13416 0.00000 -0.00251 -0.01822 -0.02060 3.11356 D16 0.01670 0.00019 -0.00297 -0.02509 -0.02799 -0.01129 D17 1.83373 0.00018 -0.00043 0.03379 0.03343 1.86716 D18 -2.33865 0.00083 -0.00063 0.03999 0.03925 -2.29940 D19 -0.22652 0.00054 -0.00033 0.03498 0.03466 -0.19186 D20 -1.27627 -0.00036 0.00352 0.03994 0.04343 -1.23285 D21 0.83454 0.00028 0.00332 0.04615 0.04924 0.88378 D22 2.94666 -0.00001 0.00361 0.04113 0.04466 2.99131 D23 -0.01383 0.00021 -0.00056 0.00274 0.00213 -0.01170 D24 3.12945 0.00021 -0.00043 0.00123 0.00075 3.13020 D25 3.10409 0.00002 -0.00012 0.00920 0.00916 3.11325 D26 -0.03582 0.00003 0.00001 0.00769 0.00778 -0.02804 D27 -2.71036 -0.00016 -0.00146 -0.04328 -0.04444 -2.75480 D28 -0.66411 -0.00085 -0.00174 -0.05877 -0.06009 -0.72420 D29 1.44582 -0.00031 -0.00141 -0.04845 -0.04992 1.39590 D30 0.45523 0.00004 -0.00190 -0.04993 -0.05165 0.40359 D31 2.50149 -0.00065 -0.00218 -0.06542 -0.06730 2.43419 D32 -1.67176 -0.00011 -0.00185 -0.05510 -0.05713 -1.72890 D33 0.00010 0.00010 -0.00002 0.00765 0.00764 0.00775 D34 3.14093 0.00006 0.00032 0.00437 0.00471 -3.13754 D35 3.14001 0.00009 -0.00015 0.00916 0.00902 -3.13415 D36 -0.00234 0.00005 0.00020 0.00589 0.00609 0.00375 D37 -1.00184 0.00015 0.00008 0.00434 0.00476 -0.99708 D38 -2.91838 -0.00009 -0.00018 0.00277 0.00286 -2.91551 D39 1.12556 -0.00010 -0.00116 -0.00050 -0.00166 1.12390 D40 -0.79098 -0.00034 -0.00142 -0.00208 -0.00356 -0.79453 D41 3.11890 0.00058 -0.00033 0.01212 0.01195 3.13085 D42 1.20237 0.00033 -0.00059 0.01055 0.01005 1.21242 D43 0.29032 0.00094 0.00570 0.11555 0.12097 0.41130 D44 2.42669 0.00070 0.00538 0.10575 0.11107 2.53776 D45 -1.86398 0.00086 0.00549 0.10972 0.11540 -1.74858 D46 0.47287 -0.00122 -0.00414 -0.08397 -0.08813 0.38473 D47 2.39684 -0.00126 -0.00346 -0.07964 -0.08320 2.31363 Item Value Threshold Converged? Maximum Force 0.005148 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.152740 0.001800 NO RMS Displacement 0.031955 0.001200 NO Predicted change in Energy=-4.270341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481293 0.244439 -0.013561 2 6 0 -1.755555 -0.266933 0.244042 3 6 0 -2.851866 0.608182 0.366052 4 6 0 -2.659581 1.997390 0.240552 5 6 0 -1.374104 2.498369 -0.021616 6 6 0 -0.290054 1.625798 -0.143309 7 1 0 -4.502601 0.346135 1.720273 8 1 0 0.366675 -0.432198 -0.114110 9 1 0 -1.902338 -1.341853 0.342665 10 6 0 -4.212517 0.103317 0.679053 11 6 0 -3.813438 2.943988 0.406253 12 1 0 -1.217652 3.571587 -0.130919 13 1 0 0.704708 2.019397 -0.342752 14 1 0 -3.626140 3.922497 -0.089389 15 8 0 -5.034192 2.528930 -0.199831 16 16 0 -5.359425 0.885018 -0.519735 17 8 0 -6.711604 0.641659 -0.024091 18 1 0 -4.033857 3.118521 1.482166 19 1 0 -4.304844 -0.993810 0.611123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396999 0.000000 3 C 2.428175 1.408052 0.000000 4 C 2.807552 2.438121 1.408056 0.000000 5 C 2.424329 2.804099 2.430406 1.404337 0.000000 6 C 1.400557 2.424906 2.803190 2.429009 1.396908 7 H 4.380347 3.178266 2.151164 2.883217 4.177772 8 H 1.089494 2.158575 3.416424 3.897038 3.409851 9 H 2.159303 1.089369 2.169053 3.425549 3.893460 10 C 3.797586 2.522495 1.484664 2.488254 3.779391 11 C 4.308944 3.817225 2.526307 1.501630 2.516347 12 H 3.409678 3.894120 3.420439 2.166852 1.090056 13 H 2.159963 3.409476 3.891420 3.414552 2.157314 14 H 4.839827 4.600173 3.433892 2.179251 2.665409 15 O 5.097302 4.331667 2.961764 2.472903 3.664552 16 S 4.945981 3.859822 2.673782 3.017377 4.328257 17 O 6.242970 5.045776 3.879550 4.280997 5.651220 18 H 4.808145 4.264377 2.990754 2.164988 3.117729 19 H 4.067313 2.676186 2.176599 3.433874 4.602706 6 7 8 9 10 6 C 0.000000 7 H 4.780798 0.000000 8 H 2.160438 5.261237 0.000000 9 H 3.412123 3.392415 2.486873 0.000000 10 C 4.287184 1.107812 4.678128 2.745651 0.000000 11 C 3.801826 2.991727 5.398403 4.693057 2.881509 12 H 2.155617 4.961990 4.305887 4.983470 4.653404 13 H 1.088232 5.845677 2.485329 4.308653 5.375365 14 H 4.050581 4.102856 5.908177 5.556217 3.939604 15 O 4.829668 2.955331 6.159951 5.008570 2.707617 16 S 5.137020 2.458084 5.889636 4.201683 1.833998 17 O 6.497619 2.830165 7.159840 5.215158 2.651351 18 H 4.345854 2.821797 5.875405 5.073143 3.125438 19 H 4.852840 1.750650 4.760720 2.442384 1.103099 11 12 13 14 15 11 C 0.000000 12 H 2.724067 0.000000 13 H 4.672208 2.479846 0.000000 14 H 1.112754 2.434272 4.737323 0.000000 15 O 1.424728 3.957002 5.763248 1.984146 0.000000 16 S 2.736217 4.952082 6.171860 3.523599 1.706037 17 O 3.726296 6.227311 7.549927 4.504248 2.531085 18 H 1.112041 3.276938 5.195421 1.811738 2.043869 19 H 3.973626 5.560956 5.923251 5.012129 3.687723 16 17 18 19 16 S 0.000000 17 O 1.460574 0.000000 18 H 3.279218 3.946389 0.000000 19 H 2.433306 2.978381 4.212294 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 2.948756 -1.001980 -0.199226 2 6 0 1.679750 -1.515380 0.079432 3 6 0 0.595172 -0.639000 0.275029 4 6 0 0.794283 0.752975 0.201677 5 6 0 2.074261 1.256110 -0.082354 6 6 0 3.146617 0.382340 -0.277114 7 1 0 -1.011468 -0.947225 1.671888 8 1 0 3.787445 -1.679334 -0.356673 9 1 0 1.527735 -2.592519 0.137635 10 6 0 -0.758269 -1.147673 0.612190 11 6 0 -0.345776 1.699303 0.445848 12 1 0 2.235570 2.331937 -0.151620 13 1 0 4.137286 0.777457 -0.493233 14 1 0 -0.167300 2.696653 -0.014218 15 8 0 -1.589374 1.318325 -0.135676 16 16 0 -1.938269 -0.308396 -0.513316 17 8 0 -3.275050 -0.563588 0.016939 18 1 0 -0.528739 1.829601 1.534968 19 1 0 -0.861600 -2.240310 0.501313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3499740 0.6961520 0.5663194 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 340.1500460247 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001658 0.000424 0.000387 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) = -0.747419803155E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 -0.001853530 -0.000061139 0.000387001 2 6 -0.001736175 0.002932925 -0.002209600 3 6 0.001924390 -0.001917306 0.004766761 4 6 0.002473452 -0.000639880 -0.002332019 5 6 -0.000871121 -0.001527221 0.000101822 6 6 -0.001285518 -0.000009828 -0.000052023 7 1 -0.000326956 0.000141962 0.000334051 8 1 -0.000169145 -0.000004687 0.000243404 9 1 0.000056599 0.000871318 0.000340344 10 6 0.002423650 0.000646210 -0.002829132 11 6 -0.000886416 0.000681209 0.002746918 12 1 -0.000252310 -0.000283271 0.000205608 13 1 0.000213339 0.000148251 -0.000005040 14 1 -0.000371381 0.000150704 0.000726812 15 8 0.001763401 -0.000787801 -0.004491176 16 16 -0.001878821 0.001054936 0.002180205 17 8 0.000348666 -0.000589483 0.000344120 18 1 0.000489246 -0.000437349 -0.000338067 19 1 -0.000061372 -0.000369551 -0.000119989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004766761 RMS 0.001491110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004419019 RMS 0.000744987 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.10D-04 DEPred=-4.27D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.4000D+00 8.9625D-01 Trust test= 1.66D+00 RLast= 2.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00972 0.01290 0.01497 0.01673 Eigenvalues --- 0.01889 0.02061 0.02088 0.02124 0.02135 Eigenvalues --- 0.02261 0.04526 0.05792 0.06010 0.06691 Eigenvalues --- 0.07166 0.09680 0.10617 0.12214 0.12409 Eigenvalues --- 0.15908 0.15986 0.16001 0.16065 0.16260 Eigenvalues --- 0.20304 0.21911 0.22033 0.22572 0.23782 Eigenvalues --- 0.23869 0.24284 0.28740 0.31189 0.32169 Eigenvalues --- 0.32510 0.32675 0.34820 0.34865 0.34907 Eigenvalues --- 0.34911 0.35871 0.39459 0.40453 0.42467 Eigenvalues --- 0.43498 0.45836 0.45970 0.47769 0.68951 Eigenvalues --- 0.91216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.18871564D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.97123 -2.97123 Iteration 1 RMS(Cart)= 0.10240939 RMS(Int)= 0.12063991 Iteration 2 RMS(Cart)= 0.06952103 RMS(Int)= 0.06044664 Iteration 3 RMS(Cart)= 0.05255386 RMS(Int)= 0.01985565 Iteration 4 RMS(Cart)= 0.01218254 RMS(Int)= 0.01742498 Iteration 5 RMS(Cart)= 0.00032136 RMS(Int)= 0.01742280 Iteration 6 RMS(Cart)= 0.00001056 RMS(Int)= 0.01742280 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.01742280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63995 -0.00220 0.01248 0.00672 0.02256 2.66251 R2 2.64667 -0.00089 -0.01082 -0.00633 -0.01157 2.63509 R3 2.05885 -0.00015 0.00001 0.00014 0.00015 2.05899 R4 2.66083 -0.00442 -0.00443 -0.01006 -0.01686 2.64397 R5 2.05861 -0.00084 -0.00271 -0.00492 -0.00762 2.05098 R6 2.66084 -0.00097 0.00769 0.00810 0.01283 2.67367 R7 2.80561 -0.00208 -0.01196 0.04088 0.03558 2.84119 R8 2.65381 -0.00245 -0.00455 -0.01098 -0.01884 2.63497 R9 2.83767 0.00042 -0.00464 0.00038 -0.01073 2.82694 R10 2.63977 -0.00160 0.00777 0.00702 0.01714 2.65691 R11 2.05991 -0.00034 -0.00154 -0.00154 -0.00308 2.05682 R12 2.05646 0.00025 -0.00294 0.00072 -0.00222 2.05424 R13 2.09346 0.00043 -0.00689 -0.00163 -0.00852 2.08494 R14 3.46575 -0.00031 -0.00544 0.00281 0.01242 3.47817 R15 2.08455 0.00038 -0.02038 -0.00702 -0.02740 2.05715 R16 2.10280 -0.00025 0.00330 0.00155 0.00485 2.10765 R17 2.69235 0.00068 -0.01366 -0.00362 -0.03387 2.65848 R18 2.10145 -0.00049 0.00171 -0.00301 -0.00130 2.10015 R19 3.22394 -0.00078 0.03016 0.01773 0.04303 3.26697 R20 2.76008 -0.00011 -0.00761 -0.00619 -0.01380 2.74629 A1 2.09747 0.00000 0.00209 0.00317 0.00741 2.10488 A2 2.09395 -0.00015 -0.00372 -0.00626 -0.01106 2.08289 A3 2.09176 0.00015 0.00163 0.00309 0.00365 2.09541 A4 2.09286 0.00056 -0.01515 -0.00973 -0.03078 2.06208 A5 2.09531 -0.00015 0.00205 0.00008 0.00495 2.10026 A6 2.09498 -0.00041 0.01303 0.00963 0.02556 2.12054 A7 2.09340 -0.00009 0.01674 0.00861 0.02664 2.12004 A8 2.11822 -0.00035 0.00646 0.00784 0.03751 2.15573 A9 2.07082 0.00046 -0.02414 -0.01678 -0.06586 2.00496 A10 2.08702 0.00024 -0.00714 -0.00034 0.00061 2.08763 A11 2.10270 -0.00011 -0.03070 -0.03704 -0.11000 1.99270 A12 2.09334 -0.00013 0.03822 0.03774 0.10890 2.20225 A13 2.09877 -0.00017 -0.00519 -0.00537 -0.01864 2.08013 A14 2.09593 -0.00016 0.01290 0.00771 0.02464 2.12057 A15 2.08849 0.00033 -0.00770 -0.00234 -0.00602 2.08247 A16 2.09676 -0.00054 0.00907 0.00379 0.01378 2.11054 A17 2.09269 0.00033 0.00127 0.00377 0.00457 2.09726 A18 2.09373 0.00021 -0.01036 -0.00752 -0.01834 2.07538 A19 1.94292 -0.00020 -0.01832 -0.01873 -0.04164 1.90128 A20 1.86542 0.00057 -0.03244 -0.00386 -0.04285 1.82257 A21 1.98443 0.00005 -0.00586 0.00785 0.01142 1.99585 A22 1.93604 -0.00027 0.04001 0.01465 0.04969 1.98573 A23 1.82757 0.00010 0.01034 0.00024 0.00875 1.83632 A24 1.90851 -0.00029 0.01007 0.00083 0.01789 1.92640 A25 1.95610 0.00035 0.00561 0.00974 0.03550 1.99160 A26 2.01286 -0.00065 -0.04905 -0.05479 -0.17014 1.84272 A27 1.93693 -0.00010 0.01309 0.00983 0.03114 1.96807 A28 1.78331 -0.00004 -0.01258 -0.00436 0.01490 1.79821 A29 1.90318 -0.00021 0.00232 -0.00352 -0.00607 1.89711 A30 1.86238 0.00068 0.04199 0.04472 0.09715 1.95953 A31 2.12213 0.00015 -0.00981 -0.00248 -0.11778 2.00436 A32 1.74053 0.00002 0.00740 0.02677 -0.02269 1.71785 A33 1.86097 -0.00030 0.01117 0.01169 0.02076 1.88173 A34 1.84773 0.00077 -0.00035 0.01880 0.03855 1.88628 D1 0.00628 -0.00026 -0.00004 0.00027 -0.00136 0.00493 D2 3.13952 0.00009 -0.01451 -0.00272 -0.01911 3.12041 D3 -3.13518 -0.00031 0.00429 -0.00313 0.00096 -3.13422 D4 -0.00194 0.00005 -0.01018 -0.00611 -0.01679 -0.01873 D5 -0.00501 0.00003 -0.02587 -0.00876 -0.03406 -0.03908 D6 3.14027 -0.00001 -0.01715 -0.02178 -0.03736 3.10292 D7 3.13645 0.00008 -0.03018 -0.00537 -0.03640 3.10005 D8 -0.00145 0.00003 -0.02147 -0.01839 -0.03969 -0.04114 D9 -0.01028 0.00045 0.02880 0.01297 0.04172 0.03144 D10 -3.10976 -0.00032 0.05959 0.02251 0.07877 -3.03099 D11 3.13967 0.00010 0.04329 0.01600 0.05979 -3.08373 D12 0.04018 -0.00068 0.07409 0.02554 0.09684 0.13702 D13 0.01294 -0.00041 -0.03178 -0.01765 -0.04693 -0.03399 D14 -3.11191 -0.00027 -0.05374 -0.04337 -0.09885 3.07243 D15 3.11356 0.00033 -0.06121 -0.02636 -0.07869 3.03487 D16 -0.01129 0.00047 -0.08317 -0.05209 -0.13061 -0.14190 D17 1.86716 0.00050 0.09934 0.06891 0.17003 2.03720 D18 -2.29940 0.00042 0.11662 0.07331 0.18082 -2.11858 D19 -0.19186 0.00047 0.10300 0.07650 0.18047 -0.01139 D20 -1.23285 -0.00025 0.12903 0.07775 0.20287 -1.02998 D21 0.88378 -0.00034 0.14631 0.08215 0.21365 1.09743 D22 2.99131 -0.00028 0.13268 0.08534 0.21330 -3.07857 D23 -0.01170 0.00018 0.00633 0.00937 0.01139 -0.00031 D24 3.13020 0.00020 0.00223 0.00605 0.00415 3.13434 D25 3.11325 0.00004 0.02722 0.03424 0.06780 -3.10214 D26 -0.02804 0.00006 0.02312 0.03091 0.06056 0.03251 D27 -2.75480 -0.00026 -0.13204 -0.17454 -0.28967 -3.04447 D28 -0.72420 -0.00051 -0.17855 -0.21075 -0.35836 -1.08256 D29 1.39590 -0.00017 -0.14834 -0.18399 -0.33283 1.06307 D30 0.40359 -0.00013 -0.15346 -0.19999 -0.34436 0.05923 D31 2.43419 -0.00038 -0.19997 -0.23621 -0.41305 2.02114 D32 -1.72890 -0.00003 -0.16976 -0.20944 -0.38752 -2.11641 D33 0.00775 0.00001 0.02271 0.00389 0.02868 0.03643 D34 -3.13754 0.00006 0.01399 0.01695 0.03198 -3.10556 D35 -3.13415 -0.00001 0.02682 0.00720 0.03577 -3.09838 D36 0.00375 0.00003 0.01810 0.02026 0.03907 0.04282 D37 -0.99708 0.00069 0.01413 0.11054 0.13948 -0.85760 D38 -2.91551 -0.00007 0.00850 0.07662 0.10050 -2.81502 D39 1.12390 0.00064 -0.00494 0.09384 0.08933 1.21322 D40 -0.79453 -0.00011 -0.01057 0.05992 0.05034 -0.74419 D41 3.13085 0.00045 0.03550 0.10290 0.14188 -3.01046 D42 1.21242 -0.00031 0.02987 0.06898 0.10289 1.31531 D43 0.41130 0.00087 0.35944 0.44705 0.77752 1.18882 D44 2.53776 0.00091 0.33001 0.42605 0.74524 -3.00018 D45 -1.74858 0.00091 0.34289 0.43698 0.78633 -0.96224 D46 0.38473 -0.00131 -0.26187 -0.36674 -0.60358 -0.21885 D47 2.31363 -0.00140 -0.24721 -0.33885 -0.57871 1.73492 Item Value Threshold Converged? Maximum Force 0.004419 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.849976 0.001800 NO RMS Displacement 0.199933 0.001200 NO Predicted change in Energy=-6.668905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491676 0.242540 -0.089439 2 6 0 -1.771482 -0.280599 0.181723 3 6 0 -2.824966 0.619479 0.375622 4 6 0 -2.631995 2.016883 0.266978 5 6 0 -1.358331 2.517874 0.000424 6 6 0 -0.287348 1.620351 -0.155206 7 1 0 -4.422550 0.650773 1.790220 8 1 0 0.341367 -0.441019 -0.250536 9 1 0 -1.929715 -1.353895 0.212511 10 6 0 -4.204101 0.203037 0.805797 11 6 0 -3.884646 2.821469 0.413208 12 1 0 -1.176318 3.586627 -0.096030 13 1 0 0.709696 2.017003 -0.329167 14 1 0 -3.748766 3.913312 0.230578 15 8 0 -4.715811 2.423137 -0.649619 16 16 0 -5.305150 0.801430 -0.542279 17 8 0 -6.661019 0.847951 -0.021267 18 1 0 -4.371144 2.683639 1.402868 19 1 0 -4.325722 -0.869559 0.946482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408938 0.000000 3 C 2.408860 1.399130 0.000000 4 C 2.802908 2.454826 1.414843 0.000000 5 C 2.436455 2.834609 2.428106 1.394369 0.000000 6 C 1.394432 2.435115 2.779034 2.415129 1.405977 7 H 4.376248 3.237727 2.134090 2.718936 4.009848 8 H 1.089571 2.162572 3.397410 3.892298 3.421549 9 H 2.169731 1.085334 2.173081 3.443589 3.919445 10 C 3.819046 2.557540 1.503492 2.460057 3.755730 11 C 4.291360 3.760567 2.443991 1.495953 2.577756 12 H 3.413459 3.922602 3.427020 2.171375 1.088424 13 H 2.156267 3.419975 3.865701 3.394450 2.153192 14 H 4.917887 4.636908 3.424000 2.201123 2.777481 15 O 4.786661 4.082938 2.807062 2.312462 3.421141 16 S 4.866925 3.765870 2.650842 3.045977 4.337982 17 O 6.199352 5.022191 3.863292 4.205059 5.559462 18 H 4.820396 4.127486 2.776087 2.181616 3.327367 19 H 4.124295 2.730544 2.189836 3.414965 4.601645 6 7 8 9 10 6 C 0.000000 7 H 4.671687 0.000000 8 H 2.157225 5.296377 0.000000 9 H 3.417415 3.566803 2.491098 0.000000 10 C 4.274724 1.103302 4.710832 2.819372 0.000000 11 C 3.834883 2.626294 5.379922 4.614725 2.666901 12 H 2.158706 4.766047 4.306875 5.007151 4.629195 13 H 1.087057 5.718246 2.486709 4.315421 5.359480 14 H 4.169881 3.678400 5.993401 5.572498 3.782108 15 O 4.527714 3.029866 5.825608 4.771956 2.703502 16 S 5.098901 2.498446 5.788951 4.075377 1.840568 17 O 6.421700 2.886366 7.123723 5.223793 2.671403 18 H 4.498396 2.070079 5.891095 4.866128 2.556909 19 H 4.870507 1.741459 4.837171 2.552282 1.088599 11 12 13 14 15 11 C 0.000000 12 H 2.860040 0.000000 13 H 4.722951 2.464776 0.000000 14 H 1.115320 2.613596 4.877211 0.000000 15 O 1.406807 3.766721 5.450116 1.982560 0.000000 16 S 2.647894 5.000372 6.140147 3.564189 1.728807 17 O 3.433918 6.130896 7.469199 4.235691 2.580672 18 H 1.111352 3.642664 5.409186 1.809340 2.097465 19 H 3.755345 5.555464 5.942639 4.870447 3.679885 16 17 18 19 16 S 0.000000 17 O 1.453272 0.000000 18 H 2.863333 3.262122 0.000000 19 H 2.442928 3.056140 3.582676 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 2.899910 -0.984566 -0.275441 2 6 0 1.627198 -1.520675 0.003659 3 6 0 0.587759 -0.632717 0.301420 4 6 0 0.786383 0.768051 0.288144 5 6 0 2.052970 1.281762 0.012243 6 6 0 3.111306 0.393473 -0.247832 7 1 0 -0.957066 -0.698309 1.772322 8 1 0 3.721761 -1.658048 -0.516582 9 1 0 1.462716 -2.592654 -0.038257 10 6 0 -0.777687 -1.073643 0.750450 11 6 0 -0.454485 1.565122 0.538743 12 1 0 2.238797 2.353920 -0.012493 13 1 0 4.104103 0.797527 -0.428900 14 1 0 -0.317734 2.666819 0.431503 15 8 0 -1.326508 1.249302 -0.519057 16 16 0 -1.922837 -0.373369 -0.508891 17 8 0 -3.258505 -0.359337 0.063642 18 1 0 -0.905619 1.357236 1.532909 19 1 0 -0.901581 -2.153134 0.816767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3970985 0.7110770 0.5911416 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 342.5800504856 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003270 0.004243 0.003045 Ang= 0.71 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) = -0.701450696827E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-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 -0.005401239 -0.003678692 0.000849852 2 6 0.002527514 0.009738238 -0.003910311 3 6 -0.004847014 -0.009191395 0.010444252 4 6 0.012589053 -0.005570865 0.004324094 5 6 -0.000455083 -0.002964479 -0.000175483 6 6 -0.002090134 0.002408624 0.000215510 7 1 -0.004588951 -0.000587346 0.001847982 8 1 -0.000048944 0.000243973 0.000611134 9 1 -0.000173698 0.000258241 0.001724178 10 6 0.012576363 0.000888151 -0.010722282 11 6 0.010618616 0.022421208 0.003372146 12 1 -0.001564090 0.000081117 0.000704577 13 1 0.001201703 -0.000237238 -0.000996856 14 1 0.001076115 -0.001679939 0.001737248 15 8 -0.019332305 -0.012795566 -0.006557502 16 16 0.002416587 0.004272346 -0.006104873 17 8 -0.003941123 -0.000312603 0.004452991 18 1 0.000254516 0.002660622 -0.001333415 19 1 -0.000817884 -0.005954398 -0.000483241 ------------------------------------------------------------------- Cartesian Forces: Max 0.022421208 RMS 0.006308650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019365319 RMS 0.003622246 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 4 5 7 6 DE= 4.60D-03 DEPred=-6.67D-04 R=-6.89D+00 Trust test=-6.89D+00 RLast= 1.93D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57782. Iteration 1 RMS(Cart)= 0.09071582 RMS(Int)= 0.04221127 Iteration 2 RMS(Cart)= 0.03874470 RMS(Int)= 0.00442333 Iteration 3 RMS(Cart)= 0.00230625 RMS(Int)= 0.00406534 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00406534 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00406534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 -0.00568 -0.01304 0.00000 -0.01381 2.64869 R2 2.63509 0.00001 0.00669 0.00000 0.00535 2.64044 R3 2.05899 -0.00028 -0.00008 0.00000 -0.00008 2.05891 R4 2.64397 -0.00564 0.00974 0.00000 0.01032 2.65429 R5 2.05098 -0.00018 0.00441 0.00000 0.00441 2.05539 R6 2.67367 0.00514 -0.00741 0.00000 -0.00653 2.66714 R7 2.84119 -0.00546 -0.02056 0.00000 -0.02206 2.81913 R8 2.63497 -0.00370 0.01088 0.00000 0.01165 2.64662 R9 2.82694 0.00984 0.00620 0.00000 0.00745 2.83439 R10 2.65691 -0.00277 -0.00990 0.00000 -0.01048 2.64643 R11 2.05682 -0.00024 0.00178 0.00000 0.00178 2.05860 R12 2.05424 0.00118 0.00128 0.00000 0.00128 2.05552 R13 2.08494 0.00232 0.00492 0.00000 0.00492 2.08986 R14 3.47817 0.00389 -0.00717 0.00000 -0.01026 3.46791 R15 2.05715 0.00590 0.01583 0.00000 0.01583 2.07299 R16 2.10765 -0.00180 -0.00280 0.00000 -0.00280 2.10485 R17 2.65848 0.01937 0.01957 0.00000 0.02293 2.68141 R18 2.10015 -0.00163 0.00075 0.00000 0.00075 2.10090 R19 3.26697 -0.00111 -0.02486 0.00000 -0.02376 3.24321 R20 2.74629 0.00526 0.00797 0.00000 0.00797 2.75426 A1 2.10488 0.00057 -0.00428 0.00000 -0.00475 2.10013 A2 2.08289 -0.00021 0.00639 0.00000 0.00663 2.08952 A3 2.09541 -0.00036 -0.00211 0.00000 -0.00187 2.09354 A4 2.06208 0.00367 0.01779 0.00000 0.01926 2.08134 A5 2.10026 -0.00131 -0.00286 0.00000 -0.00358 2.09668 A6 2.12054 -0.00235 -0.01477 0.00000 -0.01549 2.10505 A7 2.12004 -0.00435 -0.01539 0.00000 -0.01593 2.10412 A8 2.15573 -0.00026 -0.02168 0.00000 -0.02755 2.12818 A9 2.00496 0.00480 0.03806 0.00000 0.04455 2.04951 A10 2.08763 0.00130 -0.00035 0.00000 -0.00215 2.08548 A11 1.99270 0.00149 0.06356 0.00000 0.07322 2.06592 A12 2.20225 -0.00285 -0.06293 0.00000 -0.07048 2.13177 A13 2.08013 0.00038 0.01077 0.00000 0.01266 2.09278 A14 2.12057 -0.00189 -0.01424 0.00000 -0.01518 2.10539 A15 2.08247 0.00151 0.00348 0.00000 0.00254 2.08501 A16 2.11054 -0.00154 -0.00796 0.00000 -0.00821 2.10233 A17 2.09726 0.00006 -0.00264 0.00000 -0.00252 2.09475 A18 2.07538 0.00149 0.01060 0.00000 0.01072 2.08611 A19 1.90128 0.00037 0.02406 0.00000 0.02526 1.92655 A20 1.82257 0.00464 0.02476 0.00000 0.02662 1.84919 A21 1.99585 -0.00009 -0.00660 0.00000 -0.00912 1.98673 A22 1.98573 -0.00504 -0.02871 0.00000 -0.02793 1.95780 A23 1.83632 0.00028 -0.00506 0.00000 -0.00463 1.83169 A24 1.92640 -0.00043 -0.01034 0.00000 -0.01181 1.91459 A25 1.99160 0.00285 -0.02051 0.00000 -0.02440 1.96720 A26 1.84272 0.00009 0.09831 0.00000 0.11533 1.95806 A27 1.96807 -0.00252 -0.01799 0.00000 -0.02170 1.94637 A28 1.79821 0.00506 -0.00861 0.00000 -0.01588 1.78233 A29 1.89711 -0.00123 0.00350 0.00000 0.00518 1.90229 A30 1.95953 -0.00370 -0.05613 0.00000 -0.05968 1.89985 A31 2.00436 0.00329 0.06805 0.00000 0.09366 2.09802 A32 1.71785 0.00296 0.01311 0.00000 0.02566 1.74351 A33 1.88173 -0.00450 -0.01199 0.00000 -0.01217 1.86956 A34 1.88628 0.00231 -0.02227 0.00000 -0.02708 1.85920 D1 0.00493 -0.00083 0.00078 0.00000 0.00106 0.00599 D2 3.12041 -0.00066 0.01104 0.00000 0.01124 3.13165 D3 -3.13422 -0.00033 -0.00056 0.00000 -0.00047 -3.13469 D4 -0.01873 -0.00016 0.00970 0.00000 0.00970 -0.00903 D5 -0.03908 0.00071 0.01968 0.00000 0.01965 -0.01943 D6 3.10292 0.00086 0.02159 0.00000 0.02130 3.12422 D7 3.10005 0.00021 0.02103 0.00000 0.02120 3.12125 D8 -0.04114 0.00036 0.02294 0.00000 0.02285 -0.01829 D9 0.03144 -0.00009 -0.02411 0.00000 -0.02415 0.00729 D10 -3.03099 -0.00328 -0.04551 0.00000 -0.04534 -3.07633 D11 -3.08373 -0.00028 -0.03455 0.00000 -0.03457 -3.11830 D12 0.13702 -0.00347 -0.05596 0.00000 -0.05575 0.08127 D13 -0.03399 0.00103 0.02712 0.00000 0.02678 -0.00721 D14 3.07243 -0.00071 0.05711 0.00000 0.05735 3.12978 D15 3.03487 0.00379 0.04547 0.00000 0.04409 3.07895 D16 -0.14190 0.00205 0.07547 0.00000 0.07466 -0.06724 D17 2.03720 0.00106 -0.09825 0.00000 -0.09865 1.93855 D18 -2.11858 -0.00206 -0.10448 0.00000 -0.10262 -2.22119 D19 -0.01139 0.00051 -0.10428 0.00000 -0.10443 -0.11582 D20 -1.02998 -0.00157 -0.11722 0.00000 -0.11682 -1.14680 D21 1.09743 -0.00470 -0.12345 0.00000 -0.12078 0.97664 D22 -3.07857 -0.00212 -0.12325 0.00000 -0.12260 3.08202 D23 -0.00031 -0.00106 -0.00658 0.00000 -0.00582 -0.00613 D24 3.13434 -0.00074 -0.00240 0.00000 -0.00154 3.13280 D25 -3.10214 0.00080 -0.03918 0.00000 -0.04080 3.14025 D26 0.03251 0.00112 -0.03499 0.00000 -0.03652 -0.00401 D27 -3.04447 0.00111 0.16737 0.00000 0.16338 -2.88109 D28 -1.08256 0.00861 0.20706 0.00000 0.20189 -0.88067 D29 1.06307 0.00255 0.19231 0.00000 0.19269 1.25576 D30 0.05923 -0.00066 0.19898 0.00000 0.19654 0.25577 D31 2.02114 0.00684 0.23867 0.00000 0.23505 2.25619 D32 -2.11641 0.00078 0.22391 0.00000 0.22585 -1.89057 D33 0.03643 0.00021 -0.01657 0.00000 -0.01699 0.01944 D34 -3.10556 0.00005 -0.01848 0.00000 -0.01863 -3.12419 D35 -3.09838 -0.00009 -0.02067 0.00000 -0.02114 -3.11952 D36 0.04282 -0.00025 -0.02258 0.00000 -0.02279 0.02003 D37 -0.85760 0.00389 -0.08060 0.00000 -0.08451 -0.94211 D38 -2.81502 0.00148 -0.05807 0.00000 -0.06169 -2.87671 D39 1.21322 0.00463 -0.05161 0.00000 -0.05208 1.16114 D40 -0.74419 0.00221 -0.02909 0.00000 -0.02926 -0.77345 D41 -3.01046 0.00139 -0.08198 0.00000 -0.08322 -3.09368 D42 1.31531 -0.00102 -0.05945 0.00000 -0.06040 1.25492 D43 1.18882 -0.00939 -0.44926 0.00000 -0.44587 0.74295 D44 -3.00018 -0.00385 -0.43061 0.00000 -0.42932 2.85368 D45 -0.96224 -0.00411 -0.45435 0.00000 -0.45741 -1.41966 D46 -0.21885 0.00063 0.34876 0.00000 0.34428 0.12543 D47 1.73492 -0.00239 0.33439 0.00000 0.33322 2.06815 Item Value Threshold Converged? Maximum Force 0.019365 0.000450 NO RMS Force 0.003622 0.000300 NO Maximum Displacement 0.511489 0.001800 NO RMS Displacement 0.121635 0.001200 NO Predicted change in Energy=-4.838903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486475 0.241823 -0.047340 2 6 0 -1.763304 -0.272705 0.216342 3 6 0 -2.842205 0.613493 0.369627 4 6 0 -2.648880 2.006576 0.251464 5 6 0 -1.366819 2.504769 -0.012385 6 6 0 -0.288880 1.621288 -0.149203 7 1 0 -4.471899 0.464733 1.755185 8 1 0 0.354662 -0.438991 -0.174026 9 1 0 -1.915209 -1.347469 0.285795 10 6 0 -4.208884 0.137679 0.732007 11 6 0 -3.838046 2.906993 0.408982 12 1 0 -1.197975 3.576037 -0.115326 13 1 0 0.707027 2.015922 -0.337892 14 1 0 -3.645715 3.941359 0.043293 15 8 0 -4.928453 2.501684 -0.403508 16 16 0 -5.339044 0.840225 -0.531678 17 8 0 -6.695527 0.707410 -0.015350 18 1 0 -4.176433 2.954308 1.466925 19 1 0 -4.307617 -0.954698 0.749957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401628 0.000000 3 C 2.421047 1.404590 0.000000 4 C 2.807069 2.445527 1.411388 0.000000 5 C 2.428405 2.814939 2.428914 1.400533 0.000000 6 C 1.397262 2.427912 2.793619 2.424579 1.400433 7 H 4.379770 3.201303 2.144248 2.821676 4.114313 8 H 1.089527 2.160050 3.409288 3.896551 3.413993 9 H 2.162894 1.087666 2.170651 3.433522 3.902484 10 C 3.804544 2.532822 1.491820 2.481393 3.772872 11 C 4.306320 3.801598 2.500677 1.499893 2.538956 12 H 3.409961 3.904154 3.422767 2.168609 1.089367 13 H 2.157844 3.412846 3.881293 3.407277 2.155403 14 H 4.865756 4.618632 3.439013 2.186412 2.694487 15 O 4.996498 4.254364 2.918121 2.422926 3.583046 16 S 4.913258 3.818909 2.664200 3.034908 4.338081 17 O 6.226566 5.033998 3.873643 4.258447 5.623668 18 H 4.823522 4.219095 2.909233 2.170014 3.206926 19 H 4.082705 2.687636 2.179749 3.430605 4.604060 6 7 8 9 10 6 C 0.000000 7 H 4.739405 0.000000 8 H 2.158590 5.275818 0.000000 9 H 3.412871 3.461191 2.487786 0.000000 10 C 4.282996 1.105908 4.688218 2.768703 0.000000 11 C 3.815913 2.859836 5.395768 4.670431 2.812644 12 H 2.156072 4.888517 4.305181 4.991616 4.648209 13 H 1.087736 5.797277 2.485480 4.310163 5.370163 14 H 4.085111 3.962333 5.936136 5.570024 3.906337 15 O 4.729207 3.002926 6.050746 4.936675 2.719503 16 S 5.124500 2.474404 5.846588 4.144504 1.835139 17 O 6.472883 2.852754 7.144549 5.211973 2.658295 18 H 4.416094 2.523564 5.893897 5.001349 2.911109 19 H 4.857411 1.747071 4.780852 2.468468 1.096977 11 12 13 14 15 11 C 0.000000 12 H 2.773535 0.000000 13 H 4.691430 2.472353 0.000000 14 H 1.113837 2.479929 4.774827 0.000000 15 O 1.418944 3.892781 5.656757 1.979321 0.000000 16 S 2.722015 4.980609 6.162369 3.579803 1.716234 17 O 3.630898 6.201781 7.524230 4.445584 2.548066 18 H 1.111750 3.429472 5.290190 1.811811 2.066137 19 H 3.905050 5.562926 5.929136 4.990878 3.696282 16 17 18 19 16 S 0.000000 17 O 1.457491 0.000000 18 H 3.132958 3.686668 0.000000 19 H 2.434785 3.008390 3.976378 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 2.928572 -0.999723 -0.235059 2 6 0 1.657186 -1.518919 0.045248 3 6 0 0.592615 -0.634878 0.286149 4 6 0 0.794486 0.761194 0.238733 5 6 0 2.070944 1.264052 -0.042835 6 6 0 3.135161 0.381810 -0.267120 7 1 0 -0.988298 -0.849011 1.718860 8 1 0 3.758375 -1.678470 -0.429477 9 1 0 1.497921 -2.594756 0.060265 10 6 0 -0.764709 -1.120285 0.670312 11 6 0 -0.379995 1.659993 0.488603 12 1 0 2.245918 2.338147 -0.092070 13 1 0 4.127362 0.779147 -0.469185 14 1 0 -0.191193 2.711755 0.174304 15 8 0 -1.502182 1.308620 -0.305521 16 16 0 -1.932374 -0.340066 -0.511022 17 8 0 -3.270891 -0.491693 0.045449 18 1 0 -0.680257 1.650575 1.558997 19 1 0 -0.872824 -2.211215 0.631053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3555508 0.7013613 0.5742399 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 340.8256900329 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001638 0.001245 0.001401 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001791 -0.003163 -0.001653 Ang= -0.46 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) = -0.758541617846E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003327819 -0.002073624 0.000654239 2 6 -0.000009564 0.005754617 -0.002993851 3 6 -0.001008771 -0.003962003 0.006777543 4 6 0.005362474 -0.002914940 -0.001522815 5 6 -0.000873959 -0.002104624 -0.000001931 6 6 -0.001435836 0.001539645 0.000101599 7 1 -0.002024300 -0.000028651 0.000615199 8 1 -0.000091685 0.000053633 0.000371405 9 1 -0.000066781 0.000580545 0.000927808 10 6 0.006889444 0.002961787 -0.005417569 11 6 0.001540461 0.005408362 0.003325083 12 1 -0.000827640 -0.000060053 0.000386690 13 1 0.000666307 0.000014602 -0.000430749 14 1 -0.000217959 -0.000600619 0.001076098 15 8 -0.002273041 -0.005858461 -0.005200441 16 16 -0.000994085 0.005270606 0.000881357 17 8 -0.001277481 -0.001311944 0.001840113 18 1 0.000467855 0.000163079 -0.001034314 19 1 -0.000497621 -0.002831957 -0.000355463 ------------------------------------------------------------------- Cartesian Forces: Max 0.006889444 RMS 0.002712523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005211061 RMS 0.001345074 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 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00997 0.01209 0.01552 0.01676 Eigenvalues --- 0.01881 0.02033 0.02078 0.02123 0.02136 Eigenvalues --- 0.02199 0.04656 0.05912 0.06309 0.06729 Eigenvalues --- 0.07108 0.09571 0.10509 0.11858 0.12129 Eigenvalues --- 0.15948 0.16000 0.16021 0.16064 0.16401 Eigenvalues --- 0.19172 0.21873 0.22069 0.22679 0.23467 Eigenvalues --- 0.23906 0.24390 0.29540 0.31284 0.32170 Eigenvalues --- 0.32525 0.32658 0.34823 0.34866 0.34908 Eigenvalues --- 0.34910 0.35900 0.39483 0.40168 0.42631 Eigenvalues --- 0.43652 0.45877 0.46194 0.50557 0.60838 Eigenvalues --- 0.91269 RFO step: Lambda=-9.45282804D-04 EMin= 2.13436132D-03 Quartic linear search produced a step of -0.01777. Iteration 1 RMS(Cart)= 0.02087006 RMS(Int)= 0.00055258 Iteration 2 RMS(Cart)= 0.00069015 RMS(Int)= 0.00018642 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64869 -0.00350 -0.00016 -0.00118 -0.00132 2.64738 R2 2.64044 0.00009 0.00011 -0.00277 -0.00265 2.63780 R3 2.05891 -0.00015 0.00000 -0.00019 -0.00019 2.05872 R4 2.65429 -0.00484 0.00012 -0.00541 -0.00529 2.64900 R5 2.05539 -0.00051 0.00006 -0.00122 -0.00116 2.05423 R6 2.66714 -0.00091 -0.00011 0.00353 0.00353 2.67067 R7 2.81913 -0.00403 -0.00024 -0.01026 -0.01044 2.80869 R8 2.64662 -0.00304 0.00013 -0.00411 -0.00400 2.64263 R9 2.83439 0.00252 0.00006 0.00414 0.00426 2.83865 R10 2.64643 -0.00199 -0.00012 -0.00041 -0.00053 2.64590 R11 2.05860 -0.00022 0.00002 -0.00079 -0.00077 2.05783 R12 2.05552 0.00069 0.00002 0.00050 0.00052 2.05604 R13 2.08986 0.00104 0.00006 0.00138 0.00144 2.09131 R14 3.46791 0.00040 -0.00004 0.00162 0.00151 3.46942 R15 2.07299 0.00286 0.00021 0.00012 0.00032 2.07331 R16 2.10485 -0.00095 -0.00004 -0.00153 -0.00157 2.10328 R17 2.68141 0.00521 0.00019 0.00388 0.00405 2.68547 R18 2.10090 -0.00112 0.00001 -0.00170 -0.00169 2.09921 R19 3.24321 -0.00304 -0.00034 0.00057 0.00010 3.24331 R20 2.75426 0.00196 0.00010 -0.00033 -0.00023 2.75403 A1 2.10013 -0.00001 -0.00005 0.00001 -0.00002 2.10010 A2 2.08952 -0.00007 0.00008 -0.00058 -0.00051 2.08900 A3 2.09354 0.00008 -0.00003 0.00057 0.00054 2.09408 A4 2.08134 0.00166 0.00020 0.00232 0.00250 2.08384 A5 2.09668 -0.00051 -0.00002 -0.00171 -0.00177 2.09491 A6 2.10505 -0.00114 -0.00018 -0.00041 -0.00062 2.10443 A7 2.10412 -0.00145 -0.00019 -0.00262 -0.00293 2.10119 A8 2.12818 0.00049 -0.00018 -0.00386 -0.00413 2.12405 A9 2.04951 0.00102 0.00038 0.00821 0.00825 2.05776 A10 2.08548 0.00114 0.00003 0.00058 0.00063 2.08612 A11 2.06592 -0.00016 0.00065 -0.00310 -0.00263 2.06330 A12 2.13177 -0.00098 -0.00068 0.00246 0.00187 2.13364 A13 2.09278 -0.00010 0.00011 0.00057 0.00065 2.09344 A14 2.10539 -0.00083 -0.00017 -0.00144 -0.00159 2.10379 A15 2.08501 0.00093 0.00006 0.00086 0.00094 2.08595 A16 2.10233 -0.00124 -0.00010 -0.00098 -0.00109 2.10124 A17 2.09475 0.00038 -0.00004 0.00064 0.00060 2.09535 A18 2.08611 0.00086 0.00014 0.00034 0.00048 2.08659 A19 1.92655 0.00042 0.00029 -0.00134 -0.00096 1.92558 A20 1.84919 0.00201 0.00029 0.01730 0.01715 1.86634 A21 1.98673 -0.00015 -0.00004 -0.00526 -0.00515 1.98158 A22 1.95780 -0.00210 -0.00039 -0.00332 -0.00371 1.95409 A23 1.83169 0.00016 -0.00007 -0.00255 -0.00270 1.82899 A24 1.91459 -0.00050 -0.00011 -0.00557 -0.00545 1.90914 A25 1.96720 0.00066 -0.00020 0.00480 0.00474 1.97194 A26 1.95806 -0.00072 0.00097 -0.01827 -0.01763 1.94043 A27 1.94637 -0.00020 -0.00017 0.00336 0.00323 1.94959 A28 1.78233 0.00088 0.00002 0.00379 0.00401 1.78634 A29 1.90229 -0.00047 0.00002 -0.00271 -0.00274 1.89956 A30 1.89985 -0.00010 -0.00067 0.00940 0.00876 1.90861 A31 2.09802 -0.00002 0.00043 -0.00288 -0.00354 2.09448 A32 1.74351 0.00062 -0.00005 0.01116 0.01001 1.75352 A33 1.86956 -0.00159 -0.00015 -0.00655 -0.00652 1.86304 A34 1.85920 0.00158 -0.00020 0.00816 0.00823 1.86743 D1 0.00599 -0.00036 0.00001 -0.01127 -0.01128 -0.00529 D2 3.13165 0.00005 0.00014 0.00292 0.00307 3.13472 D3 -3.13469 -0.00032 -0.00001 -0.01040 -0.01043 3.13806 D4 -0.00903 0.00008 0.00013 0.00379 0.00392 -0.00511 D5 -0.01943 0.00022 0.00026 0.00051 0.00074 -0.01869 D6 3.12422 0.00023 0.00029 0.00284 0.00312 3.12734 D7 3.12125 0.00019 0.00027 -0.00036 -0.00011 3.12114 D8 -0.01829 0.00019 0.00030 0.00197 0.00227 -0.01602 D9 0.00729 0.00030 -0.00031 0.01920 0.01888 0.02617 D10 -3.07633 -0.00099 -0.00059 -0.01711 -0.01761 -3.09394 D11 -3.11830 -0.00011 -0.00045 0.00495 0.00446 -3.11383 D12 0.08127 -0.00140 -0.00073 -0.03136 -0.03203 0.04924 D13 -0.00721 -0.00011 0.00036 -0.01631 -0.01594 -0.02315 D14 3.12978 -0.00026 0.00074 -0.02932 -0.02863 3.10115 D15 3.07895 0.00111 0.00061 0.01803 0.01881 3.09776 D16 -0.06724 0.00096 0.00099 0.00502 0.00612 -0.06113 D17 1.93855 0.00077 -0.00127 0.00505 0.00384 1.94239 D18 -2.22119 -0.00030 -0.00139 0.01090 0.00942 -2.21177 D19 -0.11582 0.00036 -0.00135 0.01266 0.01127 -0.10455 D20 -1.14680 -0.00041 -0.00153 -0.02984 -0.03143 -1.17823 D21 0.97664 -0.00147 -0.00165 -0.02399 -0.02585 0.95079 D22 3.08202 -0.00081 -0.00161 -0.02223 -0.02401 3.05801 D23 -0.00613 -0.00004 -0.00010 0.00537 0.00528 -0.00085 D24 3.13280 0.00003 -0.00005 0.00323 0.00317 3.13597 D25 3.14025 0.00011 -0.00048 0.01890 0.01851 -3.12442 D26 -0.00401 0.00018 -0.00043 0.01677 0.01640 0.01240 D27 -2.88109 -0.00008 0.00224 -0.02292 -0.02056 -2.90165 D28 -0.88067 0.00098 0.00278 -0.02689 -0.02391 -0.90458 D29 1.25576 0.00019 0.00249 -0.02546 -0.02295 1.23281 D30 0.25577 -0.00023 0.00263 -0.03630 -0.03362 0.22215 D31 2.25619 0.00083 0.00316 -0.04027 -0.03697 2.21922 D32 -1.89057 0.00004 0.00287 -0.03884 -0.03601 -1.92658 D33 0.01944 -0.00003 -0.00021 0.00246 0.00226 0.02170 D34 -3.12419 -0.00003 -0.00024 0.00014 -0.00011 -3.12430 D35 -3.11952 -0.00009 -0.00026 0.00458 0.00435 -3.11517 D36 0.02003 -0.00010 -0.00029 0.00226 0.00198 0.02201 D37 -0.94211 0.00138 -0.00098 0.06374 0.06276 -0.87935 D38 -2.87671 -0.00011 -0.00069 0.05241 0.05185 -2.82486 D39 1.16114 0.00198 -0.00066 0.07130 0.07051 1.23166 D40 -0.77345 0.00049 -0.00037 0.05998 0.05960 -0.71385 D41 -3.09368 0.00061 -0.00104 0.06265 0.06159 -3.03208 D42 1.25492 -0.00088 -0.00076 0.05133 0.05068 1.30559 D43 0.74295 -0.00074 -0.00589 0.08186 0.07580 0.81875 D44 2.85368 0.00021 -0.00561 0.08082 0.07513 2.92881 D45 -1.41966 0.00007 -0.00584 0.08331 0.07751 -1.34215 D46 0.12543 -0.00146 0.00461 -0.09557 -0.09102 0.03441 D47 2.06815 -0.00246 0.00436 -0.09589 -0.09163 1.97651 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.103745 0.001800 NO RMS Displacement 0.020813 0.001200 NO Predicted change in Energy=-5.064556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488926 0.243665 -0.046765 2 6 0 -1.765841 -0.268608 0.217197 3 6 0 -2.840426 0.615509 0.386367 4 6 0 -2.645811 2.009645 0.260635 5 6 0 -1.365885 2.505466 -0.006805 6 6 0 -0.289103 1.621522 -0.146827 7 1 0 -4.473528 0.435300 1.756439 8 1 0 0.350273 -0.438935 -0.175792 9 1 0 -1.917174 -1.342757 0.287779 10 6 0 -4.203790 0.131509 0.727035 11 6 0 -3.840989 2.908984 0.399170 12 1 0 -1.198152 3.576265 -0.112103 13 1 0 0.706872 2.015167 -0.338777 14 1 0 -3.646155 3.947627 0.049825 15 8 0 -4.897629 2.493966 -0.455677 16 16 0 -5.349799 0.839578 -0.520353 17 8 0 -6.691823 0.742551 0.039549 18 1 0 -4.208048 2.945924 1.446979 19 1 0 -4.293742 -0.961944 0.724989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400932 0.000000 3 C 2.419798 1.401790 0.000000 4 C 2.804520 2.442677 1.413258 0.000000 5 C 2.426190 2.811695 2.429155 1.398418 0.000000 6 C 1.395862 2.426078 2.793851 2.422960 1.400151 7 H 4.377821 3.193168 2.139298 2.838405 4.129414 8 H 1.089425 2.159025 3.407116 3.893910 3.412222 9 H 2.160682 1.087052 2.167238 3.430780 3.898657 10 C 3.796256 2.522623 1.486295 2.484396 3.771989 11 C 4.305706 3.799532 2.502262 1.502149 2.540429 12 H 3.407857 3.900481 3.422223 2.165398 1.088959 13 H 2.157179 3.411604 3.881778 3.405850 2.155672 14 H 4.867932 4.619549 3.444630 2.191097 2.698642 15 O 4.966661 4.229973 2.910279 2.412126 3.560173 16 S 4.920110 3.823194 2.677555 3.048041 4.348619 17 O 6.223525 5.031829 3.869067 4.245541 5.610315 18 H 4.833771 4.220184 2.902778 2.173618 3.222636 19 H 4.065185 2.669992 2.171440 3.429526 4.596826 6 7 8 9 10 6 C 0.000000 7 H 4.747521 0.000000 8 H 2.157574 5.269427 0.000000 9 H 3.409757 3.442876 2.484574 0.000000 10 C 4.278849 1.106671 4.677606 2.755907 0.000000 11 C 3.817272 2.891608 5.394981 4.668059 2.820193 12 H 2.156061 4.907667 4.303895 4.987352 4.648049 13 H 1.088011 5.807104 2.485225 4.307417 5.366445 14 H 4.088917 3.991682 5.938374 5.570832 3.915652 15 O 4.700538 3.051463 6.018366 4.914905 2.731561 16 S 5.134355 2.472868 5.851850 4.147117 1.835939 17 O 6.465458 2.821869 7.143767 5.216072 2.652605 18 H 4.433102 2.543517 5.904994 4.998463 2.905042 19 H 4.844739 1.745996 4.759394 2.446273 1.097149 11 12 13 14 15 11 C 0.000000 12 H 2.773310 0.000000 13 H 4.693242 2.473364 0.000000 14 H 1.113006 2.481300 4.778522 0.000000 15 O 1.421088 3.869824 5.626131 1.983645 0.000000 16 S 2.721117 4.989218 6.172378 3.589913 1.716288 17 O 3.598613 6.183312 7.516872 4.421392 2.555746 18 H 1.110856 3.447832 5.311467 1.808639 2.073617 19 H 3.910911 5.556865 5.916159 4.997910 3.701617 16 17 18 19 16 S 0.000000 17 O 1.457372 0.000000 18 H 3.100111 3.606223 0.000000 19 H 2.431381 3.020914 3.974927 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 2.926807 -0.994285 -0.239741 2 6 0 1.655310 -1.515465 0.032798 3 6 0 0.593837 -0.638215 0.294943 4 6 0 0.795113 0.760032 0.253802 5 6 0 2.069375 1.265006 -0.023378 6 6 0 3.134006 0.386011 -0.256515 7 1 0 -0.994602 -0.898279 1.704136 8 1 0 3.755930 -1.671742 -0.440874 9 1 0 1.497979 -2.591057 0.038322 10 6 0 -0.761312 -1.135704 0.648709 11 6 0 -0.387774 1.655156 0.490410 12 1 0 2.241927 2.339429 -0.064291 13 1 0 4.126168 0.785706 -0.455578 14 1 0 -0.196430 2.713280 0.203107 15 8 0 -1.475221 1.302854 -0.353884 16 16 0 -1.942216 -0.341190 -0.510984 17 8 0 -3.265783 -0.466979 0.085908 18 1 0 -0.719813 1.625653 1.550071 19 1 0 -0.859841 -2.226161 0.578494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3583782 0.7020446 0.5751495 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 340.9575937111 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001564 0.000140 0.000248 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) = -0.766295398849E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.002090235 -0.002389102 0.000351825 2 6 0.001399883 0.003927173 -0.001085406 3 6 -0.000367147 -0.000748954 0.002405241 4 6 0.002991227 -0.002941262 -0.000333274 5 6 -0.000671499 -0.001023798 0.000034512 6 6 -0.000383752 0.001855387 -0.000057240 7 1 -0.002189680 0.000092092 0.000601169 8 1 0.000009398 -0.000023328 0.000214344 9 1 -0.000100620 -0.000007347 0.000605006 10 6 0.003959846 0.002897268 -0.002932807 11 6 0.001934906 0.003735543 0.002742141 12 1 -0.000598289 0.000239539 0.000302135 13 1 0.000557874 0.000021423 -0.000369159 14 1 -0.000135574 -0.000830457 0.000702684 15 8 -0.001974838 -0.006623698 -0.003563953 16 16 -0.000256593 0.006177278 -0.000302918 17 8 -0.001419923 -0.001161806 0.002180154 18 1 0.000230879 0.000015561 -0.001118531 19 1 -0.000895863 -0.003211514 -0.000375924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006623698 RMS 0.002065400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326896 RMS 0.001070956 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= -7.75D-04 DEPred=-5.06D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.2000D+00 7.8738D-01 Trust test= 1.53D+00 RLast= 2.62D-01 DXMaxT set to 7.87D-01 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00702 0.01215 0.01423 0.01684 Eigenvalues --- 0.01865 0.02041 0.02073 0.02111 0.02132 Eigenvalues --- 0.02242 0.04353 0.06027 0.06108 0.06654 Eigenvalues --- 0.07096 0.08831 0.10474 0.11741 0.11993 Eigenvalues --- 0.14508 0.15980 0.16000 0.16056 0.16090 Eigenvalues --- 0.19104 0.21712 0.22074 0.22340 0.23327 Eigenvalues --- 0.23757 0.24396 0.29986 0.31586 0.32164 Eigenvalues --- 0.32504 0.32593 0.34804 0.34862 0.34908 Eigenvalues --- 0.34920 0.35571 0.39160 0.41044 0.42997 Eigenvalues --- 0.43119 0.45351 0.46234 0.47386 0.62217 Eigenvalues --- 0.90870 RFO step: Lambda=-9.35831679D-04 EMin= 1.80893914D-03 Quartic linear search produced a step of 1.78020. Iteration 1 RMS(Cart)= 0.05825985 RMS(Int)= 0.00516164 Iteration 2 RMS(Cart)= 0.00650096 RMS(Int)= 0.00177339 Iteration 3 RMS(Cart)= 0.00004884 RMS(Int)= 0.00177280 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64738 -0.00194 -0.00234 -0.00099 -0.00313 2.64424 R2 2.63780 0.00109 -0.00471 0.00249 -0.00190 2.63589 R3 2.05872 0.00000 -0.00034 0.00028 -0.00007 2.05865 R4 2.64900 -0.00171 -0.00942 0.00247 -0.00708 2.64192 R5 2.05423 0.00006 -0.00207 0.00182 -0.00025 2.05398 R6 2.67067 -0.00180 0.00629 -0.00761 -0.00080 2.66987 R7 2.80869 -0.00026 -0.01859 0.00451 -0.01383 2.79486 R8 2.64263 -0.00153 -0.00711 -0.00136 -0.00867 2.63396 R9 2.83865 0.00089 0.00759 -0.00515 0.00300 2.84165 R10 2.64590 -0.00085 -0.00095 -0.00002 -0.00085 2.64505 R11 2.05783 0.00011 -0.00137 0.00124 -0.00014 2.05770 R12 2.05604 0.00058 0.00093 0.00093 0.00185 2.05790 R13 2.09131 0.00112 0.00257 0.00310 0.00567 2.09697 R14 3.46942 0.00041 0.00269 0.00012 0.00237 3.47179 R15 2.07331 0.00327 0.00058 0.01022 0.01080 2.08411 R16 2.10328 -0.00102 -0.00280 -0.00446 -0.00726 2.09602 R17 2.68547 0.00388 0.00721 0.00454 0.01160 2.69706 R18 2.09921 -0.00113 -0.00301 -0.00407 -0.00708 2.09214 R19 3.24331 -0.00433 0.00018 -0.01519 -0.01579 3.22752 R20 2.75403 0.00222 -0.00040 0.00278 0.00238 2.75641 A1 2.10010 -0.00018 -0.00004 -0.00101 -0.00087 2.09924 A2 2.08900 0.00005 -0.00091 0.00021 -0.00080 2.08820 A3 2.09408 0.00014 0.00095 0.00081 0.00167 2.09575 A4 2.08384 0.00132 0.00445 0.00508 0.00910 2.09294 A5 2.09491 -0.00045 -0.00314 -0.00206 -0.00522 2.08969 A6 2.10443 -0.00087 -0.00111 -0.00302 -0.00415 2.10028 A7 2.10119 -0.00139 -0.00521 -0.00627 -0.01159 2.08960 A8 2.12405 0.00133 -0.00736 0.00038 -0.00587 2.11817 A9 2.05776 0.00007 0.01469 0.00564 0.01730 2.07506 A10 2.08612 0.00141 0.00112 0.00496 0.00637 2.09249 A11 2.06330 -0.00036 -0.00468 0.00357 -0.00336 2.05994 A12 2.13364 -0.00105 0.00333 -0.00848 -0.00351 2.13013 A13 2.09344 -0.00002 0.00116 0.00195 0.00268 2.09611 A14 2.10379 -0.00068 -0.00284 -0.00374 -0.00637 2.09743 A15 2.08595 0.00070 0.00167 0.00180 0.00368 2.08963 A16 2.10124 -0.00114 -0.00194 -0.00431 -0.00615 2.09509 A17 2.09535 0.00038 0.00107 0.00153 0.00255 2.09790 A18 2.08659 0.00077 0.00085 0.00279 0.00359 2.09018 A19 1.92558 0.00061 -0.00171 0.00383 0.00347 1.92906 A20 1.86634 0.00180 0.03053 0.02578 0.05153 1.91787 A21 1.98158 0.00016 -0.00917 0.00323 -0.00426 1.97731 A22 1.95409 -0.00218 -0.00660 -0.02029 -0.02687 1.92722 A23 1.82899 0.00013 -0.00481 -0.00301 -0.00890 1.82009 A24 1.90914 -0.00067 -0.00970 -0.01141 -0.01913 1.89001 A25 1.97194 0.00008 0.00844 -0.00285 0.00686 1.97881 A26 1.94043 0.00034 -0.03138 0.00170 -0.03319 1.90723 A27 1.94959 -0.00009 0.00574 0.00324 0.00935 1.95894 A28 1.78634 0.00055 0.00714 0.00186 0.01109 1.79743 A29 1.89956 -0.00016 -0.00487 0.00109 -0.00414 1.89542 A30 1.90861 -0.00071 0.01560 -0.00539 0.01045 1.91906 A31 2.09448 0.00038 -0.00630 0.00666 -0.00977 2.08471 A32 1.75352 -0.00011 0.01782 0.00448 0.01208 1.76559 A33 1.86304 -0.00196 -0.01160 -0.01928 -0.02957 1.83347 A34 1.86743 0.00153 0.01465 0.00657 0.02380 1.89123 D1 -0.00529 -0.00010 -0.02007 0.00625 -0.01400 -0.01929 D2 3.13472 0.00000 0.00547 0.00718 0.01255 -3.13592 D3 3.13806 -0.00008 -0.01857 0.00198 -0.01670 3.12136 D4 -0.00511 0.00002 0.00698 0.00291 0.00985 0.00474 D5 -0.01869 0.00021 0.00132 0.00503 0.00626 -0.01242 D6 3.12734 0.00016 0.00556 0.00243 0.00806 3.13541 D7 3.12114 0.00019 -0.00019 0.00932 0.00897 3.13011 D8 -0.01602 0.00013 0.00405 0.00672 0.01077 -0.00524 D9 0.02617 -0.00014 0.03361 -0.01444 0.01915 0.04532 D10 -3.09394 -0.00067 -0.03135 0.00011 -0.03114 -3.12508 D11 -3.11383 -0.00024 0.00794 -0.01537 -0.00756 -3.12139 D12 0.04924 -0.00076 -0.05702 -0.00083 -0.05785 -0.00861 D13 -0.02315 0.00025 -0.02838 0.01134 -0.01687 -0.04002 D14 3.10115 0.00015 -0.05097 0.01455 -0.03689 3.06426 D15 3.09776 0.00077 0.03348 -0.00273 0.03191 3.12967 D16 -0.06113 0.00067 0.01089 0.00049 0.01189 -0.04923 D17 1.94239 0.00059 0.00684 -0.04154 -0.03429 1.90811 D18 -2.21177 -0.00058 0.01677 -0.04785 -0.03198 -2.24375 D19 -0.10455 -0.00009 0.02006 -0.04242 -0.02268 -0.12723 D20 -1.17823 0.00010 -0.05596 -0.02720 -0.08383 -1.26206 D21 0.95079 -0.00108 -0.04602 -0.03351 -0.08153 0.86926 D22 3.05801 -0.00059 -0.04274 -0.02808 -0.07223 2.98579 D23 -0.00085 -0.00012 0.00940 0.00005 0.00934 0.00849 D24 3.13597 -0.00003 0.00564 0.00302 0.00846 -3.13875 D25 -3.12442 -0.00003 0.03296 -0.00343 0.03018 -3.09424 D26 0.01240 0.00006 0.02920 -0.00046 0.02930 0.04170 D27 -2.90165 0.00000 -0.03660 0.01027 -0.02518 -2.92683 D28 -0.90458 0.00096 -0.04257 0.01193 -0.02843 -0.93301 D29 1.23281 0.00022 -0.04086 0.00850 -0.03218 1.20063 D30 0.22215 -0.00007 -0.05985 0.01372 -0.04555 0.17660 D31 2.21922 0.00089 -0.06582 0.01538 -0.04880 2.17042 D32 -1.92658 0.00015 -0.06411 0.01194 -0.05255 -1.97913 D33 0.02170 -0.00010 0.00402 -0.00815 -0.00398 0.01772 D34 -3.12430 -0.00005 -0.00020 -0.00557 -0.00578 -3.13008 D35 -3.11517 -0.00019 0.00775 -0.01108 -0.00307 -3.11824 D36 0.02201 -0.00014 0.00353 -0.00849 -0.00487 0.01714 D37 -0.87935 0.00107 0.11173 0.06020 0.17209 -0.70726 D38 -2.82486 0.00006 0.09230 0.05737 0.15105 -2.67381 D39 1.23166 0.00169 0.12553 0.06964 0.19350 1.42515 D40 -0.71385 0.00069 0.10609 0.06681 0.17246 -0.54139 D41 -3.03208 0.00016 0.10965 0.04705 0.15673 -2.87535 D42 1.30559 -0.00085 0.09021 0.04422 0.13569 1.44129 D43 0.81875 -0.00029 0.13494 0.03077 0.16426 0.98301 D44 2.92881 0.00030 0.13375 0.02933 0.16254 3.09136 D45 -1.34215 0.00009 0.13798 0.02928 0.16776 -1.17438 D46 0.03441 -0.00073 -0.16204 -0.05956 -0.22064 -0.18623 D47 1.97651 -0.00243 -0.16313 -0.07675 -0.24042 1.73610 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.373544 0.001800 NO RMS Displacement 0.060628 0.001200 NO Predicted change in Energy=-1.055696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485002 0.251502 -0.033958 2 6 0 -1.762806 -0.258188 0.221775 3 6 0 -2.839352 0.615826 0.399741 4 6 0 -2.640841 2.008204 0.265650 5 6 0 -1.365419 2.506030 0.004442 6 6 0 -0.284227 1.628122 -0.135086 7 1 0 -4.482652 0.343820 1.739611 8 1 0 0.354191 -0.432844 -0.153103 9 1 0 -1.908204 -1.332191 0.304085 10 6 0 -4.199084 0.112737 0.691967 11 6 0 -3.843075 2.906048 0.364317 12 1 0 -1.206721 3.578489 -0.097146 13 1 0 0.711782 2.023712 -0.328420 14 1 0 -3.643108 3.946846 0.037211 15 8 0 -4.837584 2.465019 -0.559487 16 16 0 -5.405234 0.856269 -0.477495 17 8 0 -6.676759 0.853597 0.237220 18 1 0 -4.263537 2.932297 1.388142 19 1 0 -4.282043 -0.984862 0.623401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399274 0.000000 3 C 2.421527 1.398043 0.000000 4 C 2.797036 2.430927 1.412835 0.000000 5 C 2.420641 2.801081 2.429323 1.393830 0.000000 6 C 1.394855 2.423162 2.799901 2.420471 1.399702 7 H 4.374388 3.172349 2.137679 2.887040 4.171702 8 H 1.089390 2.157015 3.406474 3.886424 3.408645 9 H 2.155890 1.086921 2.161239 3.420010 3.887974 10 C 3.786902 2.508808 1.478975 2.490515 3.772294 11 C 4.299057 3.789489 2.500766 1.503737 2.535409 12 H 3.404954 3.889863 3.419028 2.157340 1.088886 13 H 2.158640 3.410773 3.888820 3.404885 2.158285 14 H 4.861509 4.609980 3.445743 2.194324 2.695346 15 O 4.911294 4.180967 2.886618 2.390651 3.517901 16 S 4.977062 3.872760 2.722334 3.085626 4.390225 17 O 6.226870 5.038178 3.848199 4.197923 5.567320 18 H 4.846272 4.218206 2.893315 2.178779 3.239663 19 H 4.047004 2.652530 2.166468 3.432197 4.590875 6 7 8 9 10 6 C 0.000000 7 H 4.773959 0.000000 8 H 2.157657 5.251726 0.000000 9 H 3.404941 3.390800 2.477151 0.000000 10 C 4.278611 1.109670 4.663059 2.736128 0.000000 11 C 3.814170 2.977500 5.388224 4.659401 2.834904 12 H 2.157861 4.956660 4.304691 4.976730 4.646329 13 H 1.088992 5.837888 2.488629 4.304239 5.367460 14 H 4.085125 4.072444 5.932648 5.563213 3.929149 15 O 4.649040 3.148223 5.959638 4.872968 2.739899 16 S 5.190155 2.455467 5.910839 4.198742 1.837193 17 O 6.450036 2.707611 7.158320 5.246070 2.625745 18 H 4.456007 2.621403 5.918025 4.990854 2.904950 19 H 4.835858 1.746872 4.733113 2.420271 1.102863 11 12 13 14 15 11 C 0.000000 12 H 2.759617 0.000000 13 H 4.690962 2.480216 0.000000 14 H 1.109165 2.467736 4.774641 0.000000 15 O 1.427224 3.825800 5.571680 1.994652 0.000000 16 S 2.711196 5.018233 6.229208 3.594674 1.707930 17 O 3.501210 6.120307 7.501977 4.337192 2.571767 18 H 1.107112 3.459447 5.340966 1.799794 2.083540 19 H 3.924155 5.549862 5.907265 5.007355 3.689109 16 17 18 19 16 S 0.000000 17 O 1.458630 0.000000 18 H 3.015620 3.386629 0.000000 19 H 2.421423 3.043637 3.991153 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 2.941409 -0.972890 -0.232229 2 6 0 1.668953 -1.504622 0.004591 3 6 0 0.597562 -0.651096 0.284126 4 6 0 0.794653 0.747868 0.271600 5 6 0 2.064594 1.268275 0.028312 6 6 0 3.141470 0.407415 -0.213403 7 1 0 -1.016228 -1.044024 1.629845 8 1 0 3.777010 -1.643015 -0.430906 9 1 0 1.524184 -2.581797 -0.006945 10 6 0 -0.755993 -1.179609 0.559676 11 6 0 -0.404109 1.632159 0.477082 12 1 0 2.222235 2.345660 0.020222 13 1 0 4.133440 0.819652 -0.392173 14 1 0 -0.210197 2.698350 0.240688 15 8 0 -1.419160 1.275241 -0.460601 16 16 0 -1.986689 -0.334840 -0.511319 17 8 0 -3.242217 -0.402929 0.228015 18 1 0 -0.801960 1.565770 1.508103 19 1 0 -0.841678 -2.266648 0.394417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3864411 0.6994190 0.5747834 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 341.2685362426 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004748 0.000023 -0.000079 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) = -0.779343785433E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012119 -0.002036591 0.000027057 2 6 0.003276601 -0.000684058 0.002020593 3 6 -0.000395565 0.001843882 -0.003818572 4 6 -0.002085251 -0.001489510 0.001822038 5 6 0.002177873 0.001433117 -0.000423210 6 6 0.000746347 0.001914237 -0.000108113 7 1 -0.001142375 0.000197953 0.000425142 8 1 0.000073273 0.000004183 -0.000179913 9 1 -0.000169322 -0.000721942 -0.000213966 10 6 -0.001001382 -0.000314583 0.001334999 11 6 0.001409060 0.001134233 0.000915100 12 1 0.000098071 0.000457779 -0.000050891 13 1 -0.000076649 -0.000124384 -0.000096045 14 1 -0.000060967 -0.000109267 -0.000396352 15 8 -0.001926886 -0.005933766 -0.000548679 16 16 0.001489696 0.006262507 -0.002335729 17 8 -0.001824469 -0.000447230 0.002138529 18 1 -0.000336632 -0.000108538 -0.000080798 19 1 -0.000263542 -0.001278020 -0.000431190 ------------------------------------------------------------------- Cartesian Forces: Max 0.006262507 RMS 0.001698738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004791506 RMS 0.000969615 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.30D-03 DEPred=-1.06D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.33D-01 DXNew= 1.3242D+00 1.9004D+00 Trust test= 1.24D+00 RLast= 6.33D-01 DXMaxT set to 1.32D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00529 0.01231 0.01445 0.01685 Eigenvalues --- 0.01878 0.02074 0.02090 0.02110 0.02131 Eigenvalues --- 0.02389 0.04025 0.06124 0.06206 0.06512 Eigenvalues --- 0.07092 0.08895 0.10764 0.11526 0.11794 Eigenvalues --- 0.13798 0.15976 0.16000 0.16052 0.16107 Eigenvalues --- 0.19007 0.21744 0.22067 0.22311 0.23386 Eigenvalues --- 0.23815 0.24477 0.30079 0.31605 0.32181 Eigenvalues --- 0.32497 0.32574 0.34791 0.34849 0.34906 Eigenvalues --- 0.34920 0.35524 0.38718 0.40970 0.42464 Eigenvalues --- 0.43258 0.44530 0.46124 0.48000 0.65771 Eigenvalues --- 0.90723 RFO step: Lambda=-5.91309123D-04 EMin= 1.81585748D-03 Quartic linear search produced a step of 0.41911. Iteration 1 RMS(Cart)= 0.05253802 RMS(Int)= 0.00232909 Iteration 2 RMS(Cart)= 0.00248709 RMS(Int)= 0.00113869 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00113869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64424 0.00050 -0.00131 -0.00154 -0.00273 2.64152 R2 2.63589 0.00219 -0.00080 0.00266 0.00214 2.63803 R3 2.05865 0.00007 -0.00003 -0.00016 -0.00018 2.05846 R4 2.64192 0.00334 -0.00297 0.00608 0.00297 2.64489 R5 2.05398 0.00072 -0.00010 0.00170 0.00159 2.05558 R6 2.66987 -0.00022 -0.00034 0.00048 0.00030 2.67017 R7 2.79486 0.00350 -0.00580 0.00434 -0.00154 2.79332 R8 2.63396 0.00301 -0.00363 0.00661 0.00284 2.63680 R9 2.84165 0.00009 0.00126 0.00146 0.00323 2.84488 R10 2.64505 0.00048 -0.00036 -0.00131 -0.00152 2.64354 R11 2.05770 0.00047 -0.00006 0.00113 0.00107 2.05877 R12 2.05790 -0.00010 0.00078 -0.00077 0.00001 2.05791 R13 2.09697 0.00073 0.00238 0.00151 0.00388 2.10086 R14 3.47179 0.00124 0.00099 0.00453 0.00500 3.47679 R15 2.08411 0.00132 0.00453 0.00308 0.00761 2.09172 R16 2.09602 0.00000 -0.00304 0.00009 -0.00295 2.09306 R17 2.69706 0.00150 0.00486 0.00374 0.00879 2.70585 R18 2.09214 0.00005 -0.00297 0.00046 -0.00250 2.08964 R19 3.22752 -0.00479 -0.00662 -0.01553 -0.02248 3.20504 R20 2.75641 0.00264 0.00100 0.00364 0.00463 2.76104 A1 2.09924 0.00009 -0.00036 0.00049 0.00022 2.09946 A2 2.08820 0.00003 -0.00033 0.00014 -0.00024 2.08796 A3 2.09575 -0.00012 0.00070 -0.00063 0.00002 2.09577 A4 2.09294 0.00016 0.00381 0.00170 0.00514 2.09808 A5 2.08969 -0.00005 -0.00219 -0.00015 -0.00221 2.08748 A6 2.10028 -0.00010 -0.00174 -0.00131 -0.00293 2.09735 A7 2.08960 -0.00053 -0.00486 -0.00189 -0.00651 2.08309 A8 2.11817 0.00163 -0.00246 -0.00340 -0.00450 2.11368 A9 2.07506 -0.00108 0.00725 0.00600 0.01116 2.08622 A10 2.09249 0.00053 0.00267 -0.00003 0.00275 2.09524 A11 2.05994 -0.00025 -0.00141 0.00860 0.00571 2.06564 A12 2.13013 -0.00029 -0.00147 -0.00856 -0.00877 2.12136 A13 2.09611 -0.00023 0.00112 0.00071 0.00152 2.09764 A14 2.09743 0.00015 -0.00267 -0.00010 -0.00261 2.09481 A15 2.08963 0.00008 0.00154 -0.00060 0.00110 2.09073 A16 2.09509 0.00001 -0.00258 -0.00028 -0.00275 2.09234 A17 2.09790 -0.00010 0.00107 -0.00047 0.00055 2.09845 A18 2.09018 0.00009 0.00151 0.00074 0.00219 2.09237 A19 1.92906 0.00049 0.00146 -0.00240 0.00029 1.92934 A20 1.91787 0.00059 0.02160 0.01568 0.03344 1.95131 A21 1.97731 0.00000 -0.00179 -0.00292 -0.00353 1.97378 A22 1.92722 -0.00132 -0.01126 -0.01013 -0.02109 1.90613 A23 1.82009 0.00013 -0.00373 0.00086 -0.00365 1.81645 A24 1.89001 0.00002 -0.00802 -0.00244 -0.00900 1.88101 A25 1.97881 -0.00032 0.00288 -0.00112 0.00251 1.98132 A26 1.90723 0.00097 -0.01391 0.00594 -0.00978 1.89746 A27 1.95894 0.00013 0.00392 0.00112 0.00509 1.96403 A28 1.79743 0.00000 0.00465 -0.00238 0.00342 1.80085 A29 1.89542 0.00022 -0.00174 0.00228 0.00037 1.89578 A30 1.91906 -0.00106 0.00438 -0.00643 -0.00198 1.91708 A31 2.08471 0.00079 -0.00409 0.00656 -0.00325 2.08145 A32 1.76559 -0.00002 0.00506 0.00754 0.00584 1.77143 A33 1.83347 -0.00141 -0.01239 -0.00797 -0.01947 1.81400 A34 1.89123 0.00063 0.00997 0.00475 0.01628 1.90751 D1 -0.01929 0.00023 -0.00587 0.00830 0.00231 -0.01698 D2 -3.13592 -0.00020 0.00526 -0.00267 0.00246 -3.13346 D3 3.12136 0.00034 -0.00700 0.00990 0.00286 3.12422 D4 0.00474 -0.00009 0.00413 -0.00106 0.00301 0.00775 D5 -0.01242 0.00010 0.00262 0.00221 0.00483 -0.00759 D6 3.13541 0.00008 0.00338 0.00348 0.00693 -3.14084 D7 3.13011 -0.00001 0.00376 0.00060 0.00428 3.13439 D8 -0.00524 -0.00003 0.00452 0.00187 0.00638 0.00113 D9 0.04532 -0.00059 0.00803 -0.01804 -0.00994 0.03538 D10 -3.12508 -0.00008 -0.01305 0.01107 -0.00226 -3.12734 D11 -3.12139 -0.00016 -0.00317 -0.00700 -0.01008 -3.13147 D12 -0.00861 0.00036 -0.02425 0.02212 -0.00240 -0.01101 D13 -0.04002 0.00062 -0.00707 0.01743 0.01039 -0.02963 D14 3.06426 0.00043 -0.01546 0.01744 0.00163 3.06589 D15 3.12967 0.00008 0.01337 -0.01081 0.00309 3.13276 D16 -0.04923 -0.00011 0.00499 -0.01080 -0.00567 -0.05491 D17 1.90811 -0.00016 -0.01437 -0.05772 -0.07183 1.83628 D18 -2.24375 -0.00110 -0.01340 -0.06155 -0.07564 -2.31940 D19 -0.12723 -0.00065 -0.00950 -0.05535 -0.06520 -0.19243 D20 -1.26206 0.00036 -0.03514 -0.02897 -0.06442 -1.32648 D21 0.86926 -0.00058 -0.03417 -0.03280 -0.06823 0.80103 D22 2.98579 -0.00013 -0.03027 -0.02660 -0.05779 2.92800 D23 0.00849 -0.00027 0.00391 -0.00690 -0.00311 0.00538 D24 -3.13875 -0.00021 0.00354 -0.00440 -0.00098 -3.13974 D25 -3.09424 -0.00008 0.01265 -0.00730 0.00560 -3.08864 D26 0.04170 -0.00002 0.01228 -0.00480 0.00774 0.04943 D27 -2.92683 0.00048 -0.01055 0.03152 0.02158 -2.90525 D28 -0.93301 0.00092 -0.01192 0.03169 0.02106 -0.91195 D29 1.20063 0.00034 -0.01349 0.02845 0.01507 1.21569 D30 0.17660 0.00031 -0.01909 0.03174 0.01295 0.18955 D31 2.17042 0.00074 -0.02045 0.03191 0.01243 2.18284 D32 -1.97913 0.00017 -0.02203 0.02867 0.00643 -1.97270 D33 0.01772 -0.00007 -0.00167 -0.00286 -0.00441 0.01331 D34 -3.13008 -0.00005 -0.00242 -0.00413 -0.00652 -3.13660 D35 -3.11824 -0.00013 -0.00129 -0.00535 -0.00653 -3.12477 D36 0.01714 -0.00011 -0.00204 -0.00662 -0.00863 0.00851 D37 -0.70726 0.00036 0.07212 0.05371 0.12594 -0.58133 D38 -2.67381 0.00015 0.06331 0.04833 0.11254 -2.56127 D39 1.42515 0.00049 0.08110 0.05446 0.13432 1.55947 D40 -0.54139 0.00028 0.07228 0.04908 0.12092 -0.42047 D41 -2.87535 -0.00003 0.06569 0.04884 0.11456 -2.76079 D42 1.44129 -0.00024 0.05687 0.04346 0.10117 1.54245 D43 0.98301 0.00028 0.06884 0.00516 0.07307 1.05608 D44 3.09136 0.00038 0.06812 0.00540 0.07317 -3.11866 D45 -1.17438 0.00017 0.07031 0.00404 0.07449 -1.09989 D46 -0.18623 0.00002 -0.09247 -0.04182 -0.13342 -0.31965 D47 1.73610 -0.00134 -0.10076 -0.04583 -0.14701 1.58909 Item Value Threshold Converged? Maximum Force 0.004792 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.326387 0.001800 NO RMS Displacement 0.052261 0.001200 NO Predicted change in Energy=-4.697167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477077 0.256616 -0.012371 2 6 0 -1.755670 -0.255640 0.225798 3 6 0 -2.843487 0.610879 0.383016 4 6 0 -2.643447 2.003837 0.255734 5 6 0 -1.365042 2.506626 0.011104 6 6 0 -0.278567 1.634570 -0.115413 7 1 0 -4.476402 0.255459 1.717731 8 1 0 0.365571 -0.425689 -0.117072 9 1 0 -1.896375 -1.330842 0.311658 10 6 0 -4.200711 0.091411 0.653299 11 6 0 -3.844545 2.908357 0.330351 12 1 0 -1.210973 3.580820 -0.085240 13 1 0 0.717826 2.032593 -0.301671 14 1 0 -3.641116 3.942315 -0.010723 15 8 0 -4.827617 2.444548 -0.601698 16 16 0 -5.462572 0.881513 -0.427651 17 8 0 -6.658460 0.936794 0.409937 18 1 0 -4.280556 2.950843 1.345662 19 1 0 -4.280456 -1.004575 0.520415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397831 0.000000 3 C 2.425228 1.399614 0.000000 4 C 2.796036 2.427814 1.412993 0.000000 5 C 2.419004 2.797999 2.432689 1.395335 0.000000 6 C 1.395987 2.423045 2.806277 2.422140 1.398899 7 H 4.357506 3.144753 2.138738 2.924720 4.202487 8 H 1.089292 2.155490 3.409196 3.885327 3.407334 9 H 2.153932 1.087764 2.161573 3.417796 3.885719 10 C 3.786273 2.506278 1.478160 2.498100 3.779775 11 C 4.299887 3.792784 2.506650 1.505444 2.532042 12 H 3.405032 3.887398 3.421245 2.157573 1.089454 13 H 2.159995 3.410632 3.895256 3.407298 2.158906 14 H 4.857522 4.608001 3.448145 2.196370 2.691132 15 O 4.905257 4.172843 2.875547 2.387470 3.516931 16 S 5.041639 3.932078 2.755001 3.110321 4.429814 17 O 6.233016 5.049075 3.828964 4.157246 5.535677 18 H 4.854850 4.232101 2.909860 2.182863 3.237066 19 H 4.042296 2.649952 2.166437 3.435171 4.592120 6 7 8 9 10 6 C 0.000000 7 H 4.783741 0.000000 8 H 2.158607 5.222563 0.000000 9 H 3.404902 3.339152 2.473764 0.000000 10 C 4.284328 1.111725 4.659591 2.729375 0.000000 11 C 3.812799 3.059729 5.388982 4.665461 2.857680 12 H 2.158282 4.997176 4.305649 4.975111 4.654025 13 H 1.088996 5.849461 2.490243 4.303825 5.373282 14 H 4.079630 4.156701 5.928264 5.563653 3.947598 15 O 4.646115 3.208615 5.953345 4.866207 2.739577 16 S 5.247713 2.442773 5.981011 4.261321 1.839839 17 O 6.439404 2.633614 7.174337 5.275348 2.610446 18 H 4.459062 2.727983 5.926808 5.008624 2.943143 19 H 4.835749 1.749184 4.725152 2.415341 1.106889 11 12 13 14 15 11 C 0.000000 12 H 2.749659 0.000000 13 H 4.688458 2.482763 0.000000 14 H 1.107602 2.458013 4.767815 0.000000 15 O 1.431875 3.825958 5.568811 2.000085 0.000000 16 S 2.701977 5.047733 6.287939 3.586090 1.696036 17 O 3.436789 6.075459 7.491112 4.279542 2.578511 18 H 1.105788 3.444807 5.342351 1.797687 2.085143 19 H 3.941723 5.551071 5.906186 5.016232 3.668102 16 17 18 19 16 S 0.000000 17 O 1.461081 0.000000 18 H 2.970510 3.253676 0.000000 19 H 2.419413 3.071811 4.040590 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 2.965017 -0.954190 -0.209482 2 6 0 1.692552 -1.498370 -0.012930 3 6 0 0.601088 -0.661515 0.246490 4 6 0 0.790729 0.738575 0.264687 5 6 0 2.062992 1.274021 0.060715 6 6 0 3.153502 0.428414 -0.168748 7 1 0 -1.014069 -1.167988 1.553761 8 1 0 3.810757 -1.615255 -0.394617 9 1 0 1.559731 -2.577668 -0.039440 10 6 0 -0.749586 -1.216847 0.475061 11 6 0 -0.415199 1.621065 0.447199 12 1 0 2.209063 2.353522 0.076549 13 1 0 4.145119 0.851390 -0.322694 14 1 0 -0.222329 2.686722 0.214909 15 8 0 -1.405929 1.250630 -0.517941 16 16 0 -2.028821 -0.326811 -0.502897 17 8 0 -3.215333 -0.369176 0.348664 18 1 0 -0.839775 1.553005 1.465958 19 1 0 -0.823833 -2.293298 0.228192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4057826 0.6944982 0.5715698 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 341.1900179666 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002961 -0.000583 -0.001143 Ang= -0.37 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) = -0.785475547788E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474871 -0.001240563 -0.000104201 2 6 0.002097705 -0.001556684 0.002172563 3 6 0.000268425 0.003288074 -0.004130914 4 6 -0.003309057 -0.000806636 0.001351946 5 6 0.001756016 0.001297642 -0.000092909 6 6 0.000321204 0.001400191 -0.000101385 7 1 -0.000203886 0.000222899 0.000255340 8 1 0.000166110 0.000048403 -0.000200956 9 1 -0.000189934 -0.000457322 -0.000377328 10 6 -0.002280389 -0.001885574 0.002056396 11 6 0.001235443 -0.001048305 -0.000129868 12 1 0.000154138 0.000131347 -0.000142908 13 1 -0.000183371 -0.000151188 0.000117031 14 1 0.000078343 0.000067384 -0.000721618 15 8 -0.000862292 -0.003555916 0.000964248 16 16 0.001631592 0.003763473 -0.002304656 17 8 -0.001118745 0.000128710 0.001426983 18 1 -0.000217327 -0.000153698 0.000417314 19 1 0.000181156 0.000507764 -0.000455077 ------------------------------------------------------------------- Cartesian Forces: Max 0.004130914 RMS 0.001444599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003528191 RMS 0.000729494 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -6.13D-04 DEPred=-4.70D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.16D-01 DXNew= 2.2270D+00 1.2493D+00 Trust test= 1.31D+00 RLast= 4.16D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00426 0.01223 0.01480 0.01682 Eigenvalues --- 0.01879 0.02073 0.02091 0.02109 0.02133 Eigenvalues --- 0.02279 0.03897 0.06193 0.06272 0.06479 Eigenvalues --- 0.07050 0.09346 0.10982 0.11445 0.11776 Eigenvalues --- 0.13560 0.15982 0.16001 0.16051 0.16090 Eigenvalues --- 0.19071 0.21798 0.22049 0.22213 0.23444 Eigenvalues --- 0.23918 0.24443 0.30281 0.31988 0.32163 Eigenvalues --- 0.32445 0.32545 0.34815 0.34867 0.34907 Eigenvalues --- 0.34920 0.35832 0.37370 0.40276 0.41779 Eigenvalues --- 0.43320 0.43751 0.45933 0.47674 0.62241 Eigenvalues --- 0.89852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.09076078D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81375 -0.81375 Iteration 1 RMS(Cart)= 0.05699868 RMS(Int)= 0.00238140 Iteration 2 RMS(Cart)= 0.00269692 RMS(Int)= 0.00095262 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00095261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64152 0.00080 -0.00222 -0.00003 -0.00214 2.63938 R2 2.63803 0.00152 0.00174 0.00143 0.00342 2.64145 R3 2.05846 0.00012 -0.00015 0.00020 0.00005 2.05852 R4 2.64489 0.00288 0.00242 0.00412 0.00640 2.65129 R5 2.05558 0.00045 0.00130 0.00029 0.00159 2.05716 R6 2.67017 -0.00105 0.00024 -0.00412 -0.00387 2.66630 R7 2.79332 0.00292 -0.00125 0.00846 0.00700 2.80032 R8 2.63680 0.00229 0.00231 0.00215 0.00436 2.64116 R9 2.84488 -0.00161 0.00263 -0.00819 -0.00508 2.83979 R10 2.64354 0.00025 -0.00124 -0.00147 -0.00256 2.64097 R11 2.05877 0.00016 0.00087 -0.00044 0.00044 2.05921 R12 2.05791 -0.00024 0.00001 -0.00088 -0.00088 2.05703 R13 2.10086 0.00033 0.00316 -0.00029 0.00287 2.10372 R14 3.47679 0.00067 0.00407 0.00155 0.00502 3.48181 R15 2.09172 -0.00046 0.00619 -0.00431 0.00188 2.09360 R16 2.09306 0.00030 -0.00240 0.00163 -0.00077 2.09229 R17 2.70585 -0.00028 0.00715 -0.00241 0.00513 2.71098 R18 2.08964 0.00046 -0.00204 0.00213 0.00010 2.08974 R19 3.20504 -0.00353 -0.01829 -0.00854 -0.02698 3.17806 R20 2.76104 0.00174 0.00377 0.00167 0.00544 2.76648 A1 2.09946 -0.00014 0.00018 -0.00068 -0.00044 2.09902 A2 2.08796 0.00024 -0.00020 0.00170 0.00147 2.08943 A3 2.09577 -0.00010 0.00002 -0.00102 -0.00103 2.09473 A4 2.09808 -0.00031 0.00418 -0.00183 0.00201 2.10008 A5 2.08748 0.00022 -0.00180 0.00200 0.00036 2.08784 A6 2.09735 0.00010 -0.00238 0.00003 -0.00220 2.09516 A7 2.08309 0.00016 -0.00529 0.00228 -0.00279 2.08030 A8 2.11368 0.00064 -0.00366 -0.00403 -0.00641 2.10727 A9 2.08622 -0.00079 0.00908 0.00227 0.00932 2.09554 A10 2.09524 0.00021 0.00224 -0.00068 0.00166 2.09690 A11 2.06564 -0.00005 0.00464 0.00413 0.00746 2.07311 A12 2.12136 -0.00017 -0.00714 -0.00302 -0.00900 2.11236 A13 2.09764 -0.00017 0.00124 -0.00036 0.00060 2.09823 A14 2.09481 0.00024 -0.00213 0.00093 -0.00106 2.09375 A15 2.09073 -0.00007 0.00089 -0.00056 0.00047 2.09120 A16 2.09234 0.00027 -0.00224 0.00147 -0.00068 2.09166 A17 2.09845 -0.00021 0.00044 -0.00130 -0.00091 2.09754 A18 2.09237 -0.00006 0.00178 -0.00014 0.00159 2.09396 A19 1.92934 0.00011 0.00023 -0.00464 -0.00317 1.92617 A20 1.95131 -0.00019 0.02721 0.00019 0.02371 1.97502 A21 1.97378 -0.00003 -0.00287 -0.00395 -0.00584 1.96794 A22 1.90613 -0.00026 -0.01716 0.00379 -0.01282 1.89331 A23 1.81645 0.00022 -0.00297 0.00568 0.00210 1.81855 A24 1.88101 0.00017 -0.00732 -0.00041 -0.00622 1.87479 A25 1.98132 -0.00045 0.00204 -0.00344 -0.00082 1.98049 A26 1.89746 0.00079 -0.00796 0.00452 -0.00453 1.89293 A27 1.96403 0.00001 0.00415 -0.00139 0.00264 1.96667 A28 1.80085 -0.00023 0.00278 -0.00427 -0.00074 1.80012 A29 1.89578 0.00037 0.00030 0.00430 0.00450 1.90029 A30 1.91708 -0.00053 -0.00161 0.00013 -0.00152 1.91556 A31 2.08145 0.00072 -0.00265 0.00371 -0.00311 2.07834 A32 1.77143 -0.00027 0.00475 0.00184 0.00089 1.77232 A33 1.81400 -0.00068 -0.01584 0.00110 -0.01386 1.80013 A34 1.90751 0.00008 0.01325 -0.00322 0.01109 1.91860 D1 -0.01698 0.00024 0.00188 0.00671 0.00846 -0.00853 D2 -3.13346 -0.00015 0.00200 -0.00278 -0.00096 -3.13442 D3 3.12422 0.00029 0.00233 0.00485 0.00715 3.13137 D4 0.00775 -0.00011 0.00245 -0.00464 -0.00227 0.00548 D5 -0.00759 0.00001 0.00393 -0.00284 0.00111 -0.00648 D6 -3.14084 -0.00004 0.00564 -0.00552 0.00020 -3.14064 D7 3.13439 -0.00003 0.00348 -0.00097 0.00242 3.13681 D8 0.00113 -0.00008 0.00519 -0.00365 0.00151 0.00265 D9 0.03538 -0.00045 -0.00809 -0.00818 -0.01611 0.01927 D10 -3.12734 0.00015 -0.00184 0.02060 0.01824 -3.10910 D11 -3.13147 -0.00005 -0.00820 0.00139 -0.00661 -3.13809 D12 -0.01101 0.00055 -0.00195 0.03016 0.02774 0.01672 D13 -0.02963 0.00042 0.00846 0.00598 0.01438 -0.01525 D14 3.06589 0.00037 0.00133 0.01626 0.01732 3.08321 D15 3.13276 -0.00019 0.00251 -0.02226 -0.01954 3.11322 D16 -0.05491 -0.00024 -0.00462 -0.01198 -0.01660 -0.07151 D17 1.83628 -0.00030 -0.05845 -0.03787 -0.09608 1.74019 D18 -2.31940 -0.00068 -0.06155 -0.03615 -0.09835 -2.41775 D19 -0.19243 -0.00063 -0.05306 -0.03945 -0.09301 -0.28543 D20 -1.32648 0.00032 -0.05242 -0.00904 -0.06158 -1.38806 D21 0.80103 -0.00006 -0.05552 -0.00732 -0.06385 0.73718 D22 2.92800 -0.00001 -0.04703 -0.01062 -0.05850 2.86949 D23 0.00538 -0.00018 -0.00253 -0.00225 -0.00493 0.00045 D24 -3.13974 -0.00015 -0.00080 -0.00063 -0.00153 -3.14126 D25 -3.08864 -0.00013 0.00456 -0.01306 -0.00839 -3.09703 D26 0.04943 -0.00010 0.00630 -0.01144 -0.00499 0.04444 D27 -2.90525 0.00043 0.01756 0.02198 0.03992 -2.86532 D28 -0.91195 0.00039 0.01714 0.01762 0.03572 -0.87623 D29 1.21569 0.00028 0.01226 0.02003 0.03236 1.24806 D30 0.18955 0.00039 0.01054 0.03249 0.04319 0.23274 D31 2.18284 0.00035 0.01011 0.02813 0.03899 2.22183 D32 -1.97270 0.00024 0.00524 0.03054 0.03563 -1.93706 D33 0.01331 -0.00003 -0.00359 0.00067 -0.00282 0.01049 D34 -3.13660 0.00002 -0.00530 0.00333 -0.00193 -3.13852 D35 -3.12477 -0.00006 -0.00531 -0.00096 -0.00622 -3.13099 D36 0.00851 -0.00001 -0.00702 0.00170 -0.00532 0.00319 D37 -0.58133 0.00003 0.10248 0.01887 0.12122 -0.46010 D38 -2.56127 0.00027 0.09158 0.02133 0.11349 -2.44778 D39 1.55947 -0.00014 0.10930 0.01576 0.12400 1.68347 D40 -0.42047 0.00009 0.09840 0.01822 0.11626 -0.30421 D41 -2.76079 0.00007 0.09323 0.02404 0.11716 -2.64363 D42 1.54245 0.00031 0.08232 0.02650 0.10942 1.65187 D43 1.05608 0.00045 0.05946 -0.00036 0.05822 1.11430 D44 -3.11866 0.00017 0.05954 -0.00448 0.05474 -3.06392 D45 -1.09989 0.00025 0.06062 -0.00169 0.05888 -1.04101 D46 -0.31965 0.00032 -0.10857 -0.01260 -0.12054 -0.44019 D47 1.58909 -0.00053 -0.11963 -0.01166 -0.13184 1.45725 Item Value Threshold Converged? Maximum Force 0.003528 0.000450 NO RMS Force 0.000729 0.000300 NO Maximum Displacement 0.341424 0.001800 NO RMS Displacement 0.056873 0.001200 NO Predicted change in Energy=-2.975924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469672 0.261618 0.013101 2 6 0 -1.749730 -0.255507 0.224759 3 6 0 -2.850220 0.605900 0.348480 4 6 0 -2.650952 1.997922 0.233020 5 6 0 -1.367729 2.507651 0.016425 6 6 0 -0.275355 1.642181 -0.087515 7 1 0 -4.455161 0.164492 1.694790 8 1 0 0.379119 -0.415830 -0.071957 9 1 0 -1.888168 -1.332044 0.308201 10 6 0 -4.205833 0.069483 0.613996 11 6 0 -3.846034 2.907145 0.290997 12 1 0 -1.217153 3.583255 -0.071987 13 1 0 0.722746 2.043671 -0.253363 14 1 0 -3.640191 3.930222 -0.078899 15 8 0 -4.832513 2.419871 -0.629585 16 16 0 -5.521866 0.908896 -0.364900 17 8 0 -6.624991 1.024196 0.590611 18 1 0 -4.281988 2.974270 1.305059 19 1 0 -4.283985 -1.016957 0.411632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396698 0.000000 3 C 2.428584 1.403000 0.000000 4 C 2.796622 2.426975 1.410944 0.000000 5 C 2.418921 2.797207 2.434069 1.397640 0.000000 6 C 1.397797 2.423328 2.809609 2.423378 1.397542 7 H 4.326850 3.107531 2.140847 2.958615 4.223687 8 H 1.089320 2.155398 3.413112 3.885941 3.406763 9 H 2.153827 1.088604 2.163977 3.417040 3.885775 10 C 3.789048 2.507901 1.481866 2.506326 3.789008 11 C 4.298356 3.794898 2.508122 1.502754 2.525269 12 H 3.405766 3.886874 3.421745 2.159188 1.089686 13 H 2.160689 3.409979 3.898139 3.408885 2.158275 14 H 4.849671 4.602866 3.443518 2.193096 2.682699 15 O 4.909733 4.170264 2.859473 2.383556 3.525587 16 S 5.107496 3.991559 2.781800 3.128200 4.467469 17 O 6.229205 5.053677 3.805587 4.107188 5.492643 18 H 4.854007 4.243917 2.928169 2.182384 3.220437 19 H 4.042593 2.652767 2.166411 3.433393 4.591687 6 7 8 9 10 6 C 0.000000 7 H 4.778175 0.000000 8 H 2.159627 5.179616 0.000000 9 H 3.406431 3.278979 2.474784 0.000000 10 C 4.291172 1.113242 4.661313 2.725686 0.000000 11 C 3.806988 3.140671 5.387562 4.669503 2.878560 12 H 2.157543 5.029327 4.305899 4.975436 4.663622 13 H 1.088533 5.842716 2.490007 4.304378 5.379648 14 H 4.069069 4.241564 5.919718 5.559755 3.962998 15 O 4.654711 3.260652 5.959300 4.860605 2.731948 16 S 5.304765 2.436047 6.054943 4.321880 1.842497 17 O 6.415578 2.581950 7.181241 5.298030 2.600836 18 H 4.445991 2.841959 5.925780 5.026772 2.986829 19 H 4.836246 1.752603 4.726494 2.418660 1.107886 11 12 13 14 15 11 C 0.000000 12 H 2.738594 0.000000 13 H 4.681417 2.483229 0.000000 14 H 1.107195 2.447763 4.756546 0.000000 15 O 1.434590 3.838646 5.580678 2.001511 0.000000 16 S 2.689166 5.076273 6.347860 3.570841 1.681758 17 O 3.370143 6.019346 7.465980 4.219272 2.578713 18 H 1.105840 3.414722 5.323725 1.800302 2.086452 19 H 3.950308 5.549891 5.905676 5.012950 3.632740 16 17 18 19 16 S 0.000000 17 O 1.463960 0.000000 18 H 2.931182 3.130956 0.000000 19 H 2.417491 3.111053 4.090000 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 2.989599 -0.935401 -0.178238 2 6 0 1.717232 -1.492383 -0.031198 3 6 0 0.604289 -0.667623 0.191374 4 6 0 0.783213 0.731043 0.241197 5 6 0 2.058852 1.281309 0.088387 6 6 0 3.163740 0.450065 -0.115035 7 1 0 -0.993994 -1.287941 1.473529 8 1 0 3.848185 -1.585714 -0.341150 9 1 0 1.594526 -2.573141 -0.075512 10 6 0 -0.743340 -1.251206 0.389494 11 6 0 -0.425011 1.609661 0.403961 12 1 0 2.193709 2.361903 0.127676 13 1 0 4.155869 0.882740 -0.230697 14 1 0 -0.234135 2.672096 0.157630 15 8 0 -1.404301 1.220098 -0.569322 16 16 0 -2.071518 -0.321382 -0.485816 17 8 0 -3.176177 -0.335574 0.474759 18 1 0 -0.861866 1.550404 1.418125 19 1 0 -0.805632 -2.307220 0.060303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245281 0.6901428 0.5689761 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 341.1907227753 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001500 -0.000978 -0.001531 Ang= -0.27 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) = -0.788923618513E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-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 0.000166317 -0.000584154 -0.000025704 2 6 0.000311541 -0.001026353 0.000916235 3 6 -0.000181657 0.001473010 -0.001364215 4 6 -0.001732030 -0.000793147 0.000741995 5 6 0.001461209 0.000750847 0.000033861 6 6 -0.000023991 0.000618713 -0.000079512 7 1 0.000437261 0.000264989 -0.000131065 8 1 0.000091760 0.000079928 -0.000127122 9 1 -0.000115997 0.000041726 -0.000234611 10 6 -0.000911633 -0.001812433 0.000904653 11 6 -0.000048343 -0.000711877 -0.000733934 12 1 0.000100825 -0.000036882 -0.000180531 13 1 -0.000022006 -0.000081897 0.000134567 14 1 -0.000024559 0.000322244 -0.000518579 15 8 -0.000228386 -0.000099091 0.001077016 16 16 0.000816287 0.000026435 -0.000935865 17 8 -0.000345928 0.000427670 0.000356786 18 1 -0.000117148 0.000077731 0.000461537 19 1 0.000366477 0.001062540 -0.000295513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812433 RMS 0.000665905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624372 RMS 0.000300807 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.45D-04 DEPred=-2.98D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 2.2270D+00 1.2612D+00 Trust test= 1.16D+00 RLast= 4.20D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00367 0.01196 0.01480 0.01684 Eigenvalues --- 0.01878 0.02065 0.02075 0.02110 0.02132 Eigenvalues --- 0.02245 0.03850 0.06200 0.06249 0.06540 Eigenvalues --- 0.07025 0.09580 0.11125 0.11447 0.11760 Eigenvalues --- 0.13592 0.15965 0.16001 0.16053 0.16084 Eigenvalues --- 0.19123 0.21763 0.21978 0.22124 0.23484 Eigenvalues --- 0.23993 0.24339 0.30212 0.32111 0.32182 Eigenvalues --- 0.32498 0.32625 0.34812 0.34879 0.34908 Eigenvalues --- 0.34933 0.35567 0.36750 0.39945 0.41897 Eigenvalues --- 0.43272 0.43497 0.45912 0.47207 0.62163 Eigenvalues --- 0.89619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.28925774D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28430 -0.36342 0.07913 Iteration 1 RMS(Cart)= 0.02515598 RMS(Int)= 0.00036417 Iteration 2 RMS(Cart)= 0.00046122 RMS(Int)= 0.00008655 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63938 0.00031 -0.00039 -0.00164 -0.00201 2.63736 R2 2.64145 0.00068 0.00080 0.00182 0.00265 2.64411 R3 2.05852 0.00003 0.00003 -0.00002 0.00000 2.05852 R4 2.65129 0.00079 0.00158 0.00192 0.00350 2.65479 R5 2.05716 -0.00004 0.00033 -0.00006 0.00027 2.05743 R6 2.66630 -0.00038 -0.00112 -0.00214 -0.00332 2.66298 R7 2.80032 0.00024 0.00211 -0.00142 0.00071 2.80103 R8 2.64116 0.00162 0.00101 0.00466 0.00565 2.64681 R9 2.83979 -0.00005 -0.00170 0.00125 -0.00050 2.83929 R10 2.64097 0.00006 -0.00061 -0.00143 -0.00203 2.63894 R11 2.05921 -0.00001 0.00004 0.00004 0.00008 2.05929 R12 2.05703 -0.00007 -0.00025 0.00003 -0.00022 2.05681 R13 2.10372 -0.00020 0.00051 -0.00044 0.00007 2.10379 R14 3.48181 0.00011 0.00103 -0.00066 0.00043 3.48224 R15 2.09360 -0.00101 -0.00007 -0.00139 -0.00146 2.09214 R16 2.09229 0.00047 0.00001 0.00152 0.00154 2.09383 R17 2.71098 -0.00063 0.00076 0.00087 0.00161 2.71259 R18 2.08974 0.00047 0.00023 0.00160 0.00183 2.09156 R19 3.17806 -0.00053 -0.00589 -0.00364 -0.00952 3.16855 R20 2.76648 0.00053 0.00118 0.00140 0.00258 2.76906 A1 2.09902 -0.00003 -0.00014 -0.00065 -0.00078 2.09824 A2 2.08943 0.00016 0.00044 0.00155 0.00198 2.09142 A3 2.09473 -0.00012 -0.00030 -0.00090 -0.00120 2.09353 A4 2.10008 -0.00020 0.00016 0.00100 0.00113 2.10122 A5 2.08784 0.00019 0.00028 0.00085 0.00113 2.08897 A6 2.09516 0.00001 -0.00039 -0.00180 -0.00219 2.09297 A7 2.08030 0.00044 -0.00028 0.00049 0.00019 2.08049 A8 2.10727 -0.00052 -0.00147 -0.00618 -0.00755 2.09972 A9 2.09554 0.00008 0.00177 0.00562 0.00708 2.10262 A10 2.09690 -0.00024 0.00026 -0.00150 -0.00117 2.09573 A11 2.07311 -0.00005 0.00167 0.00829 0.00966 2.08277 A12 2.11236 0.00029 -0.00186 -0.00663 -0.00828 2.10407 A13 2.09823 -0.00017 0.00005 0.00071 0.00070 2.09894 A14 2.09375 0.00022 -0.00010 -0.00054 -0.00061 2.09314 A15 2.09120 -0.00004 0.00005 -0.00017 -0.00009 2.09111 A16 2.09166 0.00021 0.00002 -0.00001 0.00001 2.09167 A17 2.09754 -0.00018 -0.00030 -0.00112 -0.00142 2.09612 A18 2.09396 -0.00004 0.00028 0.00113 0.00141 2.09537 A19 1.92617 -0.00030 -0.00092 -0.00182 -0.00271 1.92346 A20 1.97502 -0.00021 0.00409 0.00205 0.00598 1.98099 A21 1.96794 -0.00012 -0.00138 -0.00333 -0.00465 1.96329 A22 1.89331 0.00026 -0.00198 0.00007 -0.00187 1.89143 A23 1.81855 0.00029 0.00089 0.00440 0.00527 1.82382 A24 1.87479 0.00014 -0.00106 -0.00110 -0.00204 1.87275 A25 1.98049 0.00008 -0.00043 -0.00271 -0.00302 1.97747 A26 1.89293 0.00012 -0.00051 0.01474 0.01391 1.90683 A27 1.96667 -0.00009 0.00035 -0.00246 -0.00207 1.96460 A28 1.80012 -0.00017 -0.00048 -0.00546 -0.00580 1.79432 A29 1.90029 0.00010 0.00125 0.00121 0.00242 1.90271 A30 1.91556 -0.00005 -0.00027 -0.00564 -0.00586 1.90970 A31 2.07834 0.00027 -0.00063 0.01420 0.01320 2.09154 A32 1.77232 -0.00002 -0.00021 0.00676 0.00629 1.77860 A33 1.80013 0.00011 -0.00240 0.00153 -0.00085 1.79929 A34 1.91860 -0.00036 0.00186 -0.00648 -0.00456 1.91404 D1 -0.00853 0.00008 0.00222 0.00242 0.00461 -0.00392 D2 -3.13442 -0.00008 -0.00047 -0.00167 -0.00219 -3.13661 D3 3.13137 0.00011 0.00181 0.00267 0.00447 3.13584 D4 0.00548 -0.00005 -0.00088 -0.00143 -0.00234 0.00314 D5 -0.00648 -0.00004 -0.00007 -0.00058 -0.00064 -0.00712 D6 -3.14064 -0.00004 -0.00049 -0.00073 -0.00120 3.14134 D7 3.13681 -0.00007 0.00035 -0.00082 -0.00050 3.13631 D8 0.00265 -0.00007 -0.00007 -0.00097 -0.00106 0.00159 D9 0.01927 -0.00011 -0.00379 -0.00340 -0.00717 0.01210 D10 -3.10910 0.00008 0.00536 0.00297 0.00824 -3.10086 D11 -3.13809 0.00006 -0.00108 0.00074 -0.00032 -3.13841 D12 0.01672 0.00025 0.00808 0.00711 0.01509 0.03181 D13 -0.01525 0.00009 0.00327 0.00261 0.00587 -0.00937 D14 3.08321 0.00004 0.00480 0.00673 0.01155 3.09477 D15 3.11322 -0.00010 -0.00580 -0.00381 -0.00968 3.10354 D16 -0.07151 -0.00015 -0.00427 0.00031 -0.00400 -0.07550 D17 1.74019 -0.00015 -0.02163 -0.02103 -0.04264 1.69756 D18 -2.41775 -0.00017 -0.02198 -0.02083 -0.04286 -2.46061 D19 -0.28543 -0.00024 -0.02128 -0.02328 -0.04460 -0.33003 D20 -1.38806 0.00004 -0.01241 -0.01456 -0.02697 -1.41504 D21 0.73718 0.00001 -0.01275 -0.01437 -0.02720 0.70998 D22 2.86949 -0.00005 -0.01206 -0.01682 -0.02893 2.84056 D23 0.00045 -0.00006 -0.00116 -0.00079 -0.00198 -0.00154 D24 -3.14126 -0.00010 -0.00036 -0.00303 -0.00341 3.13851 D25 -3.09703 0.00001 -0.00283 -0.00539 -0.00819 -3.10522 D26 0.04444 -0.00004 -0.00203 -0.00762 -0.00961 0.03483 D27 -2.86532 0.00029 0.00964 0.02898 0.03869 -2.82664 D28 -0.87623 0.00020 0.00849 0.02997 0.03855 -0.83768 D29 1.24806 0.00016 0.00801 0.03152 0.03950 1.28756 D30 0.23274 0.00022 0.01125 0.03328 0.04458 0.27732 D31 2.22183 0.00013 0.01010 0.03427 0.04444 2.26628 D32 -1.93706 0.00009 0.00962 0.03581 0.04540 -1.89167 D33 0.01049 0.00003 -0.00045 -0.00023 -0.00066 0.00983 D34 -3.13852 0.00003 -0.00003 -0.00009 -0.00011 -3.13863 D35 -3.13099 0.00008 -0.00125 0.00200 0.00077 -3.13022 D36 0.00319 0.00008 -0.00083 0.00214 0.00131 0.00450 D37 -0.46010 -0.00007 0.02450 -0.00177 0.02274 -0.43736 D38 -2.44778 0.00028 0.02336 0.00237 0.02576 -2.42202 D39 1.68347 -0.00041 0.02462 -0.00267 0.02194 1.70541 D40 -0.30421 -0.00005 0.02348 0.00147 0.02496 -0.27925 D41 -2.64363 0.00012 0.02424 0.00191 0.02615 -2.61748 D42 1.65187 0.00048 0.02310 0.00606 0.02917 1.68104 D43 1.11430 -0.00014 0.01077 -0.04931 -0.03866 1.07565 D44 -3.06392 -0.00008 0.00977 -0.04841 -0.03871 -3.10263 D45 -1.04101 -0.00007 0.01084 -0.05226 -0.04139 -1.08240 D46 -0.44019 0.00017 -0.02371 0.03180 0.00818 -0.43201 D47 1.45725 0.00016 -0.02585 0.03437 0.00851 1.46576 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.106750 0.001800 NO RMS Displacement 0.025158 0.001200 NO Predicted change in Energy=-6.846329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468625 0.261601 0.025954 2 6 0 -1.749482 -0.255413 0.225676 3 6 0 -2.854558 0.605326 0.333118 4 6 0 -2.656189 1.996056 0.222083 5 6 0 -1.368209 2.507330 0.018432 6 6 0 -0.274699 1.643705 -0.073791 7 1 0 -4.442360 0.121885 1.682758 8 1 0 0.382503 -0.413922 -0.050677 9 1 0 -1.889845 -1.332028 0.306700 10 6 0 -4.206421 0.057561 0.596673 11 6 0 -3.843292 2.915502 0.275765 12 1 0 -1.217963 3.583025 -0.069965 13 1 0 0.725102 2.044785 -0.229317 14 1 0 -3.633920 3.925633 -0.128564 15 8 0 -4.862764 2.424305 -0.607352 16 16 0 -5.542081 0.914926 -0.339577 17 8 0 -6.619604 1.027110 0.647100 18 1 0 -4.257803 3.014676 1.297218 19 1 0 -4.279465 -1.021630 0.360630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395632 0.000000 3 C 2.430056 1.404852 0.000000 4 C 2.798613 2.427188 1.409187 0.000000 5 C 2.419215 2.796617 2.434313 1.400631 0.000000 6 C 1.399202 2.423080 2.810601 2.425529 1.396466 7 H 4.307562 3.084969 2.139243 2.972624 4.232107 8 H 1.089322 2.155657 3.415367 3.887935 3.406388 9 H 2.153681 1.088746 2.164420 3.416224 3.885341 10 C 3.786618 2.504424 1.482242 2.510239 3.793571 11 C 4.300462 3.800164 2.513523 1.502490 2.521678 12 H 3.406254 3.886325 3.421638 2.161541 1.089729 13 H 2.160993 3.409031 3.899018 3.411636 2.158072 14 H 4.844388 4.599754 3.441656 2.191388 2.677058 15 O 4.938302 4.191342 2.868111 2.395900 3.551115 16 S 5.128392 4.009116 2.787678 3.132519 4.481644 17 O 6.229476 5.053766 3.801586 4.102213 5.492124 18 H 4.853185 4.258328 2.950178 2.181438 3.200383 19 H 4.034996 2.646907 2.162892 3.429380 4.587599 6 7 8 9 10 6 C 0.000000 7 H 4.771876 0.000000 8 H 2.160157 5.154725 0.000000 9 H 3.407119 3.243877 2.476732 0.000000 10 C 4.292297 1.113277 4.658281 2.716905 0.000000 11 C 3.804539 3.184777 5.389710 4.675300 2.898736 12 H 2.156554 5.044627 4.305514 4.975043 4.669495 13 H 1.088418 5.835772 2.488881 4.304431 5.380635 14 H 4.061350 4.289867 5.913498 5.556461 3.976897 15 O 4.684482 3.274520 5.989845 4.876862 2.735313 16 S 5.324197 2.434777 6.078651 4.336509 1.842722 17 O 6.415427 2.575346 7.182824 5.296417 2.601157 18 H 4.429938 2.924199 5.924909 5.047989 3.039396 19 H 4.830205 1.755615 4.719367 2.410299 1.107115 11 12 13 14 15 11 C 0.000000 12 H 2.730836 0.000000 13 H 4.677977 2.483360 0.000000 14 H 1.108009 2.440832 4.748558 0.000000 15 O 1.435443 3.862123 5.613483 1.998320 0.000000 16 S 2.695707 5.088167 6.369169 3.570709 1.676723 17 O 3.378139 6.018689 7.466490 4.232895 2.571437 18 H 1.106807 3.381248 5.300975 1.803311 2.083724 19 H 3.962128 5.546265 5.898866 5.013128 3.626526 16 17 18 19 16 S 0.000000 17 O 1.465323 0.000000 18 H 2.955912 3.154548 0.000000 19 H 2.415520 3.123403 4.143601 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 2.997789 -0.934643 -0.164044 2 6 0 1.724528 -1.491246 -0.034478 3 6 0 0.605593 -0.666399 0.168552 4 6 0 0.782369 0.730513 0.225065 5 6 0 2.062857 1.281995 0.090954 6 6 0 3.170216 0.452293 -0.097374 7 1 0 -0.979387 -1.331402 1.442117 8 1 0 3.859766 -1.583161 -0.315840 9 1 0 1.600898 -2.571859 -0.083051 10 6 0 -0.738416 -1.262221 0.357436 11 6 0 -0.419309 1.618799 0.381253 12 1 0 2.196411 2.362724 0.132152 13 1 0 4.164125 0.884249 -0.198436 14 1 0 -0.224424 2.672993 0.101294 15 8 0 -1.427594 1.220866 -0.559761 16 16 0 -2.083963 -0.319850 -0.477469 17 8 0 -3.166793 -0.342504 0.509516 18 1 0 -0.839138 1.589194 1.404917 19 1 0 -0.793514 -2.306575 -0.005873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4232051 0.6878479 0.5662795 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 340.9726070690 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000464 -0.000770 -0.000517 Ang= -0.12 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) = -0.789360306744E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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 0.000088817 -0.000069410 0.000023234 2 6 -0.000017963 -0.000713268 0.000029879 3 6 0.000215927 0.001151308 -0.000103967 4 6 -0.000623198 0.000071090 -0.000270143 5 6 0.000269125 0.000005521 0.000006506 6 6 -0.000255029 0.000168261 -0.000018667 7 1 0.000373315 0.000147690 -0.000104305 8 1 0.000021935 0.000050106 -0.000051708 9 1 0.000008229 0.000096204 -0.000069568 10 6 -0.000891035 -0.000782466 0.000176558 11 6 -0.001370879 -0.001225911 -0.000348186 12 1 0.000014537 -0.000103958 -0.000050042 13 1 -0.000005966 -0.000010303 0.000118163 14 1 -0.000095951 0.000187768 -0.000231446 15 8 0.002060507 0.000974148 0.000354649 16 16 -0.000244952 -0.000519363 0.000794729 17 8 0.000273626 0.000001101 -0.000331338 18 1 0.000094088 -0.000033290 0.000158382 19 1 0.000084867 0.000604774 -0.000082731 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060507 RMS 0.000507459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001728694 RMS 0.000249876 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -4.37D-05 DEPred=-6.85D-05 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.2270D+00 5.1195D-01 Trust test= 6.38D-01 RLast= 1.71D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00621 0.01149 0.01517 0.01687 Eigenvalues --- 0.01875 0.01999 0.02075 0.02110 0.02130 Eigenvalues --- 0.02233 0.03853 0.06130 0.06283 0.06655 Eigenvalues --- 0.07019 0.09371 0.11139 0.11522 0.11840 Eigenvalues --- 0.13866 0.15917 0.16001 0.16055 0.16095 Eigenvalues --- 0.19332 0.21556 0.21984 0.22155 0.23487 Eigenvalues --- 0.23966 0.24433 0.29961 0.32031 0.32233 Eigenvalues --- 0.32497 0.32623 0.34677 0.34849 0.34906 Eigenvalues --- 0.34909 0.35243 0.38000 0.39383 0.42112 Eigenvalues --- 0.42845 0.43579 0.45755 0.46885 0.62605 Eigenvalues --- 0.89866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.47194242D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63342 0.74030 -0.64097 0.26724 Iteration 1 RMS(Cart)= 0.00705397 RMS(Int)= 0.00024637 Iteration 2 RMS(Cart)= 0.00005769 RMS(Int)= 0.00024095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63736 0.00005 0.00067 0.00001 0.00064 2.63801 R2 2.64411 0.00009 -0.00027 0.00057 0.00022 2.64433 R3 2.05852 -0.00001 0.00007 -0.00007 0.00000 2.05852 R4 2.65479 0.00033 0.00031 0.00059 0.00096 2.65575 R5 2.05743 -0.00010 0.00007 -0.00046 -0.00039 2.05704 R6 2.66298 -0.00042 -0.00031 0.00038 0.00008 2.66305 R7 2.80103 0.00009 0.00277 0.00024 0.00307 2.80410 R8 2.64681 0.00009 -0.00120 0.00184 0.00067 2.64747 R9 2.83929 -0.00044 -0.00258 0.00198 -0.00074 2.83856 R10 2.63894 -0.00016 0.00019 0.00005 0.00019 2.63913 R11 2.05929 -0.00010 -0.00015 -0.00009 -0.00024 2.05904 R12 2.05681 -0.00003 -0.00025 0.00014 -0.00011 2.05670 R13 2.10379 -0.00017 0.00001 -0.00081 -0.00080 2.10298 R14 3.48224 -0.00056 0.00038 -0.00100 -0.00047 3.48177 R15 2.09214 -0.00058 -0.00080 -0.00151 -0.00230 2.08984 R16 2.09383 0.00024 -0.00006 0.00108 0.00102 2.09486 R17 2.71259 -0.00173 -0.00102 -0.00268 -0.00378 2.70881 R18 2.09156 0.00011 0.00004 0.00049 0.00053 2.09209 R19 3.16855 0.00050 -0.00059 0.00073 0.00018 3.16873 R20 2.76906 -0.00042 -0.00015 -0.00016 -0.00031 2.76875 A1 2.09824 -0.00008 0.00006 0.00000 0.00005 2.09829 A2 2.09142 0.00010 -0.00011 0.00037 0.00026 2.09168 A3 2.09353 -0.00002 0.00005 -0.00037 -0.00031 2.09322 A4 2.10122 -0.00027 -0.00104 -0.00053 -0.00145 2.09976 A5 2.08897 0.00013 0.00031 0.00040 0.00063 2.08960 A6 2.09297 0.00014 0.00077 0.00014 0.00084 2.09380 A7 2.08049 0.00033 0.00063 0.00113 0.00162 2.08211 A8 2.09972 -0.00035 0.00157 -0.00293 -0.00186 2.09786 A9 2.10262 0.00002 -0.00210 0.00181 0.00011 2.10273 A10 2.09573 -0.00015 0.00032 -0.00104 -0.00072 2.09501 A11 2.08277 0.00003 -0.00228 -0.00015 -0.00210 2.08066 A12 2.10407 0.00012 0.00202 0.00108 0.00277 2.10684 A13 2.09894 0.00000 -0.00044 -0.00013 -0.00049 2.09845 A14 2.09314 0.00003 0.00052 0.00041 0.00089 2.09403 A15 2.09111 -0.00004 -0.00008 -0.00028 -0.00040 2.09071 A16 2.09167 0.00016 0.00048 0.00053 0.00097 2.09264 A17 2.09612 -0.00009 0.00004 -0.00046 -0.00041 2.09572 A18 2.09537 -0.00007 -0.00051 -0.00007 -0.00056 2.09481 A19 1.92346 -0.00019 -0.00027 -0.00333 -0.00389 1.91957 A20 1.98099 -0.00030 -0.00227 0.00024 -0.00111 1.97988 A21 1.96329 0.00005 0.00046 -0.00083 -0.00063 1.96266 A22 1.89143 0.00034 0.00153 0.00166 0.00307 1.89450 A23 1.82382 0.00012 -0.00017 0.00312 0.00312 1.82694 A24 1.87275 0.00003 0.00083 -0.00049 0.00001 1.87276 A25 1.97747 -0.00004 0.00013 0.00149 0.00147 1.97894 A26 1.90683 -0.00008 -0.00418 -0.00139 -0.00520 1.90163 A27 1.96460 0.00005 0.00039 0.00029 0.00067 1.96527 A28 1.79432 -0.00025 0.00094 -0.00188 -0.00115 1.79317 A29 1.90271 0.00004 0.00070 -0.00008 0.00065 1.90336 A30 1.90970 0.00026 0.00211 0.00142 0.00350 1.91320 A31 2.09154 0.00001 -0.00513 -0.00104 -0.00514 2.08640 A32 1.77860 -0.00008 -0.00353 0.00041 -0.00169 1.77691 A33 1.79929 0.00022 0.00033 0.00147 0.00165 1.80093 A34 1.91404 -0.00006 0.00147 -0.00075 0.00041 1.91444 D1 -0.00392 -0.00001 0.00085 -0.00025 0.00060 -0.00331 D2 -3.13661 0.00002 -0.00021 -0.00162 -0.00183 -3.13844 D3 3.13584 -0.00002 0.00027 0.00077 0.00104 3.13687 D4 0.00314 0.00001 -0.00080 -0.00060 -0.00140 0.00175 D5 -0.00712 -0.00006 -0.00064 -0.00190 -0.00255 -0.00967 D6 3.14134 -0.00006 -0.00134 -0.00147 -0.00281 3.13853 D7 3.13631 -0.00004 -0.00006 -0.00292 -0.00298 3.13334 D8 0.00159 -0.00005 -0.00075 -0.00249 -0.00324 -0.00165 D9 0.01210 0.00008 -0.00074 0.00204 0.00128 0.01338 D10 -3.10086 0.00011 0.00440 0.00166 0.00610 -3.09476 D11 -3.13841 0.00006 0.00034 0.00341 0.00372 -3.13469 D12 0.03181 0.00008 0.00548 0.00303 0.00854 0.04036 D13 -0.00937 -0.00009 0.00044 -0.00169 -0.00122 -0.01060 D14 3.09477 -0.00007 0.00180 -0.00468 -0.00276 3.09201 D15 3.10354 -0.00013 -0.00458 -0.00138 -0.00609 3.09744 D16 -0.07550 -0.00010 -0.00322 -0.00438 -0.00763 -0.08314 D17 1.69756 -0.00004 -0.00108 -0.00324 -0.00437 1.69319 D18 -2.46061 0.00004 -0.00083 -0.00338 -0.00404 -2.46465 D19 -0.33003 -0.00010 -0.00099 -0.00448 -0.00536 -0.33539 D20 -1.41504 -0.00002 0.00409 -0.00362 0.00049 -1.41455 D21 0.70998 0.00006 0.00434 -0.00375 0.00082 0.71079 D22 2.84056 -0.00008 0.00419 -0.00486 -0.00050 2.84005 D23 -0.00154 0.00003 -0.00028 -0.00045 -0.00072 -0.00226 D24 3.13851 0.00002 0.00094 -0.00219 -0.00123 3.13728 D25 -3.10522 0.00001 -0.00163 0.00261 0.00095 -3.10427 D26 0.03483 0.00000 -0.00041 0.00087 0.00044 0.03527 D27 -2.82664 0.00008 -0.00503 0.00602 0.00088 -2.82576 D28 -0.83768 -0.00030 -0.00641 0.00368 -0.00295 -0.84063 D29 1.28756 0.00001 -0.00641 0.00470 -0.00172 1.28584 D30 0.27732 0.00010 -0.00366 0.00296 -0.00075 0.27657 D31 2.26628 -0.00028 -0.00504 0.00063 -0.00458 2.26170 D32 -1.89167 0.00003 -0.00504 0.00165 -0.00334 -1.89501 D33 0.00983 0.00004 0.00037 0.00225 0.00260 0.01243 D34 -3.13863 0.00005 0.00106 0.00181 0.00287 -3.13576 D35 -3.13022 0.00006 -0.00086 0.00398 0.00311 -3.12711 D36 0.00450 0.00006 -0.00016 0.00355 0.00338 0.00788 D37 -0.43736 -0.00001 0.00331 0.01089 0.01416 -0.42320 D38 -2.42202 0.00001 0.00289 0.01107 0.01376 -2.40826 D39 1.70541 -0.00021 0.00241 0.00800 0.01066 1.71607 D40 -0.27925 -0.00019 0.00199 0.00818 0.01026 -0.26899 D41 -2.61748 0.00010 0.00358 0.01216 0.01573 -2.60176 D42 1.68104 0.00012 0.00316 0.01233 0.01533 1.69637 D43 1.07565 0.00039 0.01640 0.00669 0.02327 1.09892 D44 -3.10263 0.00017 0.01510 0.00674 0.02192 -3.08070 D45 -1.08240 0.00021 0.01727 0.00631 0.02357 -1.05883 D46 -0.43201 -0.00025 -0.01239 -0.01278 -0.02547 -0.45748 D47 1.46576 -0.00005 -0.01310 -0.01121 -0.02425 1.44151 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.033937 0.001800 NO RMS Displacement 0.007070 0.001200 NO Predicted change in Energy=-3.038126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468621 0.261596 0.025918 2 6 0 -1.749956 -0.256422 0.222332 3 6 0 -2.854645 0.605634 0.329841 4 6 0 -2.656970 1.996676 0.220987 5 6 0 -1.368220 2.508256 0.020578 6 6 0 -0.274787 1.644140 -0.069453 7 1 0 -4.434639 0.120445 1.685265 8 1 0 0.382886 -0.413304 -0.051955 9 1 0 -1.891064 -1.333101 0.298308 10 6 0 -4.206768 0.056296 0.597884 11 6 0 -3.846581 2.912401 0.271744 12 1 0 -1.216954 3.583705 -0.067486 13 1 0 0.725615 2.045556 -0.219736 14 1 0 -3.640416 3.924301 -0.131291 15 8 0 -4.854216 2.416557 -0.619080 16 16 0 -5.544669 0.915514 -0.332965 17 8 0 -6.613287 1.045068 0.660999 18 1 0 -4.266558 3.008217 1.291586 19 1 0 -4.279825 -1.021103 0.359389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.429782 1.405360 0.000000 4 C 2.799539 2.428812 1.409227 0.000000 5 C 2.420080 2.798191 2.434148 1.400983 0.000000 6 C 1.399319 2.423510 2.809555 2.425579 1.396567 7 H 4.301471 3.080540 2.137513 2.970599 4.227973 8 H 1.089321 2.156122 3.415496 3.888859 3.406926 9 H 2.154205 1.088541 2.165220 3.417602 3.886712 10 C 3.787220 2.504947 1.483865 2.511772 3.795095 11 C 4.300908 3.799963 2.511670 1.502100 2.523626 12 H 3.406631 3.887758 3.421814 2.162296 1.089599 13 H 2.160800 3.409249 3.897906 3.411525 2.157774 14 H 4.847722 4.601884 3.441458 2.192489 2.681627 15 O 4.928825 4.182012 2.859751 2.389541 3.545383 16 S 5.130561 4.010191 2.787752 3.132823 4.483809 17 O 6.226883 5.053543 3.798705 4.092874 5.482863 18 H 4.854911 4.258457 2.948025 2.181782 3.204027 19 H 4.035071 2.646462 2.162935 3.429257 4.587877 6 7 8 9 10 6 C 0.000000 7 H 4.764982 0.000000 8 H 2.160073 5.148919 0.000000 9 H 3.407575 3.241330 2.477814 0.000000 10 C 4.292675 1.112851 4.659156 2.717104 0.000000 11 C 3.805603 3.184160 5.390129 4.674296 2.897143 12 H 2.156292 5.041806 4.305323 4.976265 4.671651 13 H 1.088358 5.827804 2.488294 4.304730 5.380897 14 H 4.065762 4.289521 5.916762 5.557433 3.976671 15 O 4.676526 3.279967 5.979714 4.866395 2.733317 16 S 5.326536 2.436709 6.081170 4.336311 1.842474 17 O 6.408513 2.578867 7.182033 5.299681 2.602497 18 H 4.432536 2.919325 5.926992 5.047436 3.032924 19 H 4.829882 1.756430 4.720117 2.409824 1.105897 11 12 13 14 15 11 C 0.000000 12 H 2.735081 0.000000 13 H 4.679524 2.482469 0.000000 14 H 1.108550 2.448111 4.753918 0.000000 15 O 1.433443 3.859556 5.606392 1.996132 0.000000 16 S 2.690118 5.091055 6.372305 3.566462 1.676818 17 O 3.360523 6.007977 7.458965 4.213747 2.571753 18 H 1.107086 3.387972 5.304017 1.804396 2.084718 19 H 3.958262 5.546861 5.898662 5.010652 3.620060 16 17 18 19 16 S 0.000000 17 O 1.465160 0.000000 18 H 2.941452 3.123896 0.000000 19 H 2.414471 3.131306 4.135769 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 2.998533 -0.931899 -0.162799 2 6 0 1.725284 -1.490587 -0.038517 3 6 0 0.605611 -0.665812 0.164252 4 6 0 0.780119 0.731275 0.224390 5 6 0 2.060910 1.284173 0.095419 6 6 0 3.169283 0.455071 -0.090320 7 1 0 -0.972228 -1.335941 1.441090 8 1 0 3.861744 -1.578585 -0.315386 9 1 0 1.602144 -2.570757 -0.093203 10 6 0 -0.738217 -1.265343 0.355414 11 6 0 -0.425110 1.614752 0.376690 12 1 0 2.194284 2.364739 0.138025 13 1 0 4.163408 0.887894 -0.184672 14 1 0 -0.234293 2.670950 0.099350 15 8 0 -1.419995 1.213079 -0.573900 16 16 0 -2.086163 -0.322521 -0.474551 17 8 0 -3.161465 -0.330695 0.520613 18 1 0 -0.851419 1.580563 1.397832 19 1 0 -0.791834 -2.307362 -0.011096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256428 0.6882315 0.5669757 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 341.0587823646 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000540 0.000056 -0.000200 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) = -0.789625487025E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240650 -0.000106807 0.000061775 2 6 -0.000021356 0.000086064 -0.000261316 3 6 -0.000053066 0.000358205 0.000357431 4 6 0.000249972 -0.000268495 -0.000130117 5 6 -0.000021590 -0.000288572 0.000043732 6 6 -0.000331123 0.000148827 -0.000014019 7 1 0.000079653 0.000062293 -0.000013867 8 1 -0.000009901 0.000042865 0.000003061 9 1 0.000004599 0.000104226 0.000040738 10 6 0.000121360 0.000140787 -0.000157818 11 6 -0.000391838 -0.000189825 -0.000121111 12 1 -0.000075805 -0.000070625 0.000017829 13 1 0.000036851 -0.000006250 0.000045469 14 1 0.000121237 0.000083138 0.000058761 15 8 0.000504936 0.000594076 -0.000055783 16 16 -0.000310745 -0.000887298 0.000315174 17 8 0.000184490 0.000048114 -0.000120055 18 1 0.000135919 0.000053251 0.000021980 19 1 0.000017057 0.000096025 -0.000091865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887298 RMS 0.000221248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647603 RMS 0.000131168 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.65D-05 DEPred=-3.04D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 2.2270D+00 2.0117D-01 Trust test= 8.73D-01 RLast= 6.71D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00641 0.01117 0.01553 0.01686 Eigenvalues --- 0.01879 0.02049 0.02075 0.02106 0.02129 Eigenvalues --- 0.02323 0.03836 0.06004 0.06278 0.06786 Eigenvalues --- 0.07124 0.09066 0.11057 0.11485 0.11842 Eigenvalues --- 0.13708 0.15892 0.16001 0.16054 0.16111 Eigenvalues --- 0.19228 0.21774 0.21993 0.22056 0.23485 Eigenvalues --- 0.23866 0.24444 0.30362 0.31970 0.32180 Eigenvalues --- 0.32467 0.32509 0.34467 0.34834 0.34900 Eigenvalues --- 0.34909 0.35243 0.36952 0.40805 0.41808 Eigenvalues --- 0.42762 0.44045 0.45694 0.48001 0.64627 Eigenvalues --- 0.89807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.83423967D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05739 -0.10784 0.04348 -0.00829 0.01525 Iteration 1 RMS(Cart)= 0.00154392 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00032 0.00020 -0.00049 -0.00030 2.63771 R2 2.64433 -0.00007 -0.00018 0.00014 -0.00005 2.64428 R3 2.05852 -0.00003 0.00000 -0.00007 -0.00007 2.05845 R4 2.65575 -0.00026 -0.00021 0.00013 -0.00008 2.65567 R5 2.05704 -0.00010 -0.00007 -0.00018 -0.00025 2.05679 R6 2.66305 -0.00044 0.00019 -0.00102 -0.00082 2.66224 R7 2.80410 -0.00039 0.00011 -0.00037 -0.00024 2.80386 R8 2.64747 -0.00040 -0.00032 -0.00038 -0.00069 2.64678 R9 2.83856 -0.00008 -0.00003 -0.00028 -0.00033 2.83823 R10 2.63913 -0.00034 0.00015 -0.00061 -0.00046 2.63867 R11 2.05904 -0.00008 -0.00004 -0.00018 -0.00022 2.05882 R12 2.05670 0.00003 0.00001 0.00006 0.00007 2.05677 R13 2.10298 -0.00003 -0.00013 0.00000 -0.00013 2.10285 R14 3.48177 -0.00030 -0.00016 -0.00088 -0.00102 3.48075 R15 2.08984 -0.00007 -0.00019 -0.00021 -0.00040 2.08944 R16 2.09486 0.00008 0.00003 0.00034 0.00037 2.09522 R17 2.70881 -0.00018 -0.00047 -0.00021 -0.00070 2.70811 R18 2.09209 -0.00003 -0.00002 -0.00001 -0.00003 2.09206 R19 3.16873 0.00065 0.00102 0.00087 0.00190 3.17062 R20 2.76875 -0.00021 -0.00026 -0.00006 -0.00032 2.76843 A1 2.09829 -0.00006 0.00004 -0.00019 -0.00016 2.09813 A2 2.09168 0.00006 -0.00009 0.00037 0.00028 2.09195 A3 2.09322 0.00000 0.00005 -0.00017 -0.00012 2.09310 A4 2.09976 -0.00003 -0.00023 -0.00004 -0.00026 2.09950 A5 2.08960 0.00003 0.00001 0.00010 0.00011 2.08971 A6 2.09380 0.00000 0.00022 -0.00007 0.00014 2.09394 A7 2.08211 0.00006 0.00020 0.00005 0.00024 2.08234 A8 2.09786 -0.00021 0.00039 -0.00089 -0.00055 2.09731 A9 2.10273 0.00015 -0.00059 0.00085 0.00035 2.10308 A10 2.09501 0.00003 -0.00004 0.00010 0.00006 2.09507 A11 2.08066 0.00003 -0.00075 0.00015 -0.00054 2.08012 A12 2.10684 -0.00006 0.00077 -0.00025 0.00048 2.10732 A13 2.09845 0.00002 -0.00009 0.00003 -0.00005 2.09840 A14 2.09403 -0.00008 0.00013 -0.00040 -0.00027 2.09376 A15 2.09071 0.00006 -0.00004 0.00036 0.00032 2.09103 A16 2.09264 -0.00002 0.00010 0.00003 0.00013 2.09277 A17 2.09572 -0.00001 0.00005 -0.00021 -0.00016 2.09556 A18 2.09481 0.00003 -0.00015 0.00018 0.00003 2.09485 A19 1.91957 -0.00012 -0.00007 -0.00051 -0.00062 1.91895 A20 1.97988 0.00009 -0.00104 0.00084 -0.00006 1.97982 A21 1.96266 0.00000 0.00029 -0.00057 -0.00031 1.96235 A22 1.89450 0.00007 0.00068 0.00008 0.00074 1.89524 A23 1.82694 0.00007 -0.00005 0.00118 0.00115 1.82809 A24 1.87276 -0.00011 0.00028 -0.00098 -0.00075 1.87201 A25 1.97894 -0.00006 0.00020 -0.00085 -0.00067 1.97827 A26 1.90163 -0.00009 -0.00082 -0.00015 -0.00093 1.90070 A27 1.96527 -0.00007 0.00005 -0.00049 -0.00044 1.96483 A28 1.79317 0.00010 0.00018 0.00092 0.00108 1.79424 A29 1.90336 -0.00002 -0.00012 -0.00041 -0.00053 1.90283 A30 1.91320 0.00016 0.00054 0.00120 0.00174 1.91494 A31 2.08640 -0.00005 -0.00089 0.00011 -0.00065 2.08575 A32 1.77691 -0.00017 -0.00051 -0.00062 -0.00093 1.77598 A33 1.80093 0.00005 0.00053 -0.00043 0.00007 1.80100 A34 1.91444 -0.00001 -0.00007 -0.00098 -0.00109 1.91335 D1 -0.00331 -0.00002 -0.00029 -0.00079 -0.00108 -0.00439 D2 -3.13844 0.00003 -0.00003 0.00089 0.00088 -3.13756 D3 3.13687 -0.00004 -0.00026 -0.00104 -0.00130 3.13557 D4 0.00175 0.00002 0.00001 0.00064 0.00065 0.00240 D5 -0.00967 -0.00001 -0.00020 -0.00062 -0.00082 -0.01049 D6 3.13853 -0.00003 -0.00021 -0.00126 -0.00147 3.13706 D7 3.13334 0.00000 -0.00023 -0.00037 -0.00060 3.13274 D8 -0.00165 -0.00001 -0.00024 -0.00101 -0.00125 -0.00290 D9 0.01338 0.00006 0.00070 0.00209 0.00278 0.01616 D10 -3.09476 0.00002 -0.00016 0.00166 0.00153 -3.09323 D11 -3.13469 0.00000 0.00043 0.00040 0.00082 -3.13387 D12 0.04036 -0.00004 -0.00043 -0.00002 -0.00043 0.03993 D13 -0.01060 -0.00005 -0.00063 -0.00199 -0.00261 -0.01321 D14 3.09201 -0.00002 -0.00089 -0.00188 -0.00276 3.08925 D15 3.09744 -0.00002 0.00023 -0.00160 -0.00137 3.09607 D16 -0.08314 0.00001 -0.00003 -0.00149 -0.00152 -0.08465 D17 1.69319 0.00004 0.00367 -0.00137 0.00228 1.69547 D18 -2.46465 0.00011 0.00377 -0.00106 0.00274 -2.46192 D19 -0.33539 0.00003 0.00358 -0.00216 0.00145 -0.33395 D20 -1.41455 0.00001 0.00280 -0.00178 0.00102 -1.41353 D21 0.71079 0.00008 0.00290 -0.00147 0.00147 0.71226 D22 2.84005 -0.00001 0.00272 -0.00257 0.00018 2.84023 D23 -0.00226 0.00002 0.00014 0.00060 0.00074 -0.00151 D24 3.13728 0.00003 0.00013 0.00069 0.00082 3.13811 D25 -3.10427 -0.00001 0.00044 0.00047 0.00091 -3.10335 D26 0.03527 0.00000 0.00043 0.00057 0.00100 0.03627 D27 -2.82576 -0.00009 -0.00251 0.00169 -0.00083 -2.82659 D28 -0.84063 -0.00005 -0.00268 0.00225 -0.00047 -0.84110 D29 1.28584 0.00004 -0.00255 0.00334 0.00079 1.28663 D30 0.27657 -0.00006 -0.00279 0.00181 -0.00098 0.27559 D31 2.26170 -0.00002 -0.00297 0.00237 -0.00062 2.26108 D32 -1.89501 0.00007 -0.00283 0.00346 0.00063 -1.89438 D33 0.01243 0.00001 0.00027 0.00072 0.00099 0.01342 D34 -3.13576 0.00003 0.00028 0.00135 0.00163 -3.13413 D35 -3.12711 0.00000 0.00028 0.00062 0.00090 -3.12621 D36 0.00788 0.00002 0.00030 0.00126 0.00155 0.00944 D37 -0.42320 0.00001 -0.00310 0.00400 0.00090 -0.42230 D38 -2.40826 0.00006 -0.00302 0.00542 0.00238 -2.40588 D39 1.71607 -0.00002 -0.00341 0.00397 0.00060 1.71667 D40 -0.26899 0.00003 -0.00332 0.00539 0.00208 -0.26691 D41 -2.60176 0.00004 -0.00298 0.00489 0.00191 -2.59985 D42 1.69637 0.00009 -0.00290 0.00630 0.00339 1.69976 D43 1.09892 -0.00003 0.00177 0.00125 0.00305 1.10197 D44 -3.08070 -0.00008 0.00171 0.00068 0.00241 -3.07829 D45 -1.05883 0.00001 0.00189 0.00118 0.00308 -1.05575 D46 -0.45748 -0.00003 0.00100 -0.00386 -0.00287 -0.46036 D47 1.44151 -0.00006 0.00134 -0.00495 -0.00358 1.43792 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.005648 0.001800 NO RMS Displacement 0.001544 0.001200 NO Predicted change in Energy=-3.091666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469344 0.261565 0.024950 2 6 0 -1.750697 -0.256338 0.220420 3 6 0 -2.854770 0.606170 0.330092 4 6 0 -2.657080 1.996756 0.221046 5 6 0 -1.368564 2.508224 0.021410 6 6 0 -0.275370 1.644189 -0.068547 7 1 0 -4.433357 0.121909 1.686514 8 1 0 0.382195 -0.413171 -0.053467 9 1 0 -1.892075 -1.332889 0.295785 10 6 0 -4.206456 0.056561 0.599072 11 6 0 -3.847091 2.911735 0.270672 12 1 0 -1.217506 3.583636 -0.066007 13 1 0 0.725370 2.045635 -0.216747 14 1 0 -3.640198 3.923891 -0.131882 15 8 0 -4.852463 2.414592 -0.621387 16 16 0 -5.544470 0.913678 -0.332484 17 8 0 -6.611699 1.047111 0.662210 18 1 0 -4.267070 3.007873 1.290466 19 1 0 -4.279033 -1.020692 0.360751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395815 0.000000 3 C 2.429428 1.405320 0.000000 4 C 2.799201 2.428572 1.408794 0.000000 5 C 2.419935 2.797934 2.433496 1.400617 0.000000 6 C 1.399292 2.423241 2.808861 2.425017 1.396323 7 H 4.300430 3.080449 2.136896 2.969479 4.226112 8 H 1.089282 2.156116 3.415276 3.888482 3.406657 9 H 2.154019 1.088407 2.165158 3.417214 3.886321 10 C 3.786509 2.504403 1.483737 2.511539 3.794467 11 C 4.300344 3.799221 2.510749 1.501924 2.523499 12 H 3.406491 3.887382 3.420941 2.161704 1.089483 13 H 2.160709 3.408974 3.897242 3.411014 2.157606 14 H 4.846808 4.600940 3.440580 2.192015 2.681033 15 O 4.925953 4.178930 2.857705 2.388302 3.543940 16 S 5.129319 4.008410 2.787123 3.133125 4.483973 17 O 6.225087 5.052079 3.797269 4.090901 5.480506 18 H 4.854530 4.258193 2.947048 2.181304 3.203356 19 H 4.033693 2.645073 2.162440 3.428592 4.586855 6 7 8 9 10 6 C 0.000000 7 H 4.763027 0.000000 8 H 2.159943 5.148143 0.000000 9 H 3.407267 3.241709 2.477934 0.000000 10 C 4.291820 1.112782 4.658559 2.716416 0.000000 11 C 3.805119 3.182993 5.389520 4.673281 2.896379 12 H 2.156173 5.039502 4.305075 4.975757 4.670805 13 H 1.088394 5.825425 2.488003 4.304431 5.380045 14 H 4.064864 4.288441 5.915734 5.556309 3.976328 15 O 4.674283 3.280007 5.976656 4.862995 2.732610 16 S 5.326042 2.436764 6.079780 4.333794 1.841935 17 O 6.406213 2.578832 7.180471 5.298445 2.601993 18 H 4.431728 2.917755 5.926666 5.047000 3.031822 19 H 4.828582 1.756986 4.718867 2.408165 1.105685 11 12 13 14 15 11 C 0.000000 12 H 2.734871 0.000000 13 H 4.679220 2.482526 0.000000 14 H 1.108744 2.447356 4.753234 0.000000 15 O 1.433071 3.858500 5.604648 1.996793 0.000000 16 S 2.690191 5.091395 6.372253 3.567615 1.677821 17 O 3.357556 6.005130 7.456688 4.211444 2.571486 18 H 1.107070 3.386940 5.303022 1.804197 2.085629 19 H 3.957104 5.545712 5.897450 5.009960 3.618646 16 17 18 19 16 S 0.000000 17 O 1.464991 0.000000 18 H 2.941322 3.120350 0.000000 19 H 2.413233 3.131776 4.134472 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 2.997522 -0.932094 -0.163307 2 6 0 1.724152 -1.490311 -0.039934 3 6 0 0.605205 -0.665106 0.164809 4 6 0 0.779974 0.731533 0.224455 5 6 0 2.060634 1.283977 0.096224 6 6 0 3.168635 0.454718 -0.089203 7 1 0 -0.971452 -1.333900 1.442773 8 1 0 3.860662 -1.578729 -0.316233 9 1 0 1.600560 -2.570274 -0.095021 10 6 0 -0.738304 -1.264744 0.356890 11 6 0 -0.425494 1.614635 0.375292 12 1 0 2.193981 2.364411 0.139275 13 1 0 4.163169 0.887136 -0.181492 14 1 0 -0.233755 2.670956 0.098283 15 8 0 -1.418092 1.211853 -0.576658 16 16 0 -2.086102 -0.323845 -0.474298 17 8 0 -3.160155 -0.327862 0.521991 18 1 0 -0.851888 1.581036 1.396402 19 1 0 -0.791599 -2.306689 -0.009237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260487 0.6885679 0.5673178 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 341.1035766949 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 0.000008 0.000059 Ang= 0.03 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) = -0.789664120244E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-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 -0.000125704 -0.000126611 0.000027873 2 6 0.000037140 0.000044435 -0.000064464 3 6 -0.000056986 -0.000021721 0.000192616 4 6 0.000088961 -0.000204459 -0.000031493 5 6 0.000149869 -0.000036479 0.000004753 6 6 -0.000062533 0.000123310 -0.000010501 7 1 0.000014611 0.000022514 0.000020158 8 1 -0.000001999 0.000016995 -0.000008457 9 1 -0.000010525 0.000032118 0.000006786 10 6 0.000105161 0.000097144 -0.000182858 11 6 -0.000231777 0.000038190 -0.000051586 12 1 -0.000024998 0.000011128 0.000005476 13 1 0.000031539 -0.000007107 0.000001495 14 1 0.000008052 0.000009415 0.000031940 15 8 0.000169637 0.000437833 -0.000087523 16 16 -0.000114327 -0.000434536 0.000236735 17 8 -0.000001770 0.000035314 -0.000046828 18 1 0.000011691 0.000029890 -0.000021822 19 1 0.000013960 -0.000067373 -0.000022299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437833 RMS 0.000117607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399820 RMS 0.000057939 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.86D-06 DEPred=-3.09D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 2.2270D+00 3.8138D-02 Trust test= 1.25D+00 RLast= 1.27D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00640 0.01090 0.01555 0.01694 Eigenvalues --- 0.01873 0.02044 0.02074 0.02078 0.02129 Eigenvalues --- 0.02261 0.03832 0.05851 0.06350 0.06788 Eigenvalues --- 0.06857 0.08928 0.11168 0.11479 0.11818 Eigenvalues --- 0.13610 0.15792 0.16004 0.16036 0.16063 Eigenvalues --- 0.19403 0.21822 0.22020 0.22142 0.23399 Eigenvalues --- 0.24003 0.24127 0.29740 0.30832 0.32109 Eigenvalues --- 0.32492 0.32942 0.33887 0.34798 0.34895 Eigenvalues --- 0.34909 0.35025 0.36030 0.39615 0.41748 Eigenvalues --- 0.43734 0.43954 0.47051 0.47746 0.63812 Eigenvalues --- 0.89926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.72716863D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23299 -0.18856 -0.03232 -0.03209 0.01998 Iteration 1 RMS(Cart)= 0.00093396 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63771 -0.00011 -0.00002 -0.00020 -0.00022 2.63749 R2 2.64428 0.00007 -0.00004 0.00027 0.00023 2.64451 R3 2.05845 -0.00001 -0.00002 -0.00002 -0.00004 2.05840 R4 2.65567 -0.00008 -0.00006 0.00004 -0.00002 2.65565 R5 2.05679 -0.00003 -0.00010 -0.00004 -0.00014 2.05665 R6 2.66224 -0.00004 -0.00015 -0.00012 -0.00027 2.66196 R7 2.80386 -0.00015 -0.00005 -0.00034 -0.00039 2.80347 R8 2.64678 0.00007 -0.00015 0.00034 0.00019 2.64697 R9 2.83823 0.00022 -0.00001 0.00061 0.00059 2.83881 R10 2.63867 -0.00007 -0.00007 -0.00013 -0.00021 2.63846 R11 2.05882 0.00001 -0.00007 0.00005 -0.00002 2.05881 R12 2.05677 0.00003 0.00003 0.00007 0.00009 2.05686 R13 2.10285 0.00002 -0.00012 0.00014 0.00002 2.10287 R14 3.48075 -0.00006 -0.00035 -0.00015 -0.00049 3.48026 R15 2.08944 0.00007 -0.00025 0.00029 0.00004 2.08948 R16 2.09522 0.00000 0.00017 -0.00004 0.00013 2.09535 R17 2.70811 -0.00006 -0.00041 -0.00017 -0.00060 2.70752 R18 2.09206 -0.00002 0.00004 -0.00008 -0.00005 2.09201 R19 3.17062 0.00040 0.00087 0.00065 0.00153 3.17215 R20 2.76843 -0.00003 -0.00017 0.00004 -0.00013 2.76831 A1 2.09813 0.00001 -0.00003 0.00003 0.00000 2.09813 A2 2.09195 0.00001 0.00007 0.00010 0.00017 2.09213 A3 2.09310 -0.00002 -0.00004 -0.00014 -0.00017 2.09293 A4 2.09950 0.00002 -0.00015 0.00010 -0.00005 2.09946 A5 2.08971 0.00001 0.00006 0.00006 0.00012 2.08983 A6 2.09394 -0.00002 0.00009 -0.00016 -0.00007 2.09387 A7 2.08234 0.00001 0.00019 -0.00008 0.00011 2.08245 A8 2.09731 -0.00005 -0.00017 -0.00022 -0.00041 2.09690 A9 2.10308 0.00004 -0.00001 0.00031 0.00033 2.10341 A10 2.09507 -0.00001 -0.00007 0.00004 -0.00003 2.09503 A11 2.08012 0.00001 -0.00025 0.00014 -0.00009 2.08003 A12 2.10732 0.00000 0.00031 -0.00018 0.00012 2.10744 A13 2.09840 -0.00001 -0.00004 -0.00001 -0.00004 2.09836 A14 2.09376 -0.00002 -0.00001 -0.00017 -0.00018 2.09357 A15 2.09103 0.00003 0.00005 0.00018 0.00023 2.09125 A16 2.09277 -0.00002 0.00009 -0.00009 0.00000 2.09276 A17 2.09556 -0.00001 -0.00005 -0.00010 -0.00015 2.09540 A18 2.09485 0.00003 -0.00003 0.00019 0.00016 2.09501 A19 1.91895 -0.00006 -0.00029 -0.00028 -0.00059 1.91836 A20 1.97982 0.00007 -0.00047 0.00066 0.00025 1.98007 A21 1.96235 -0.00001 -0.00004 -0.00017 -0.00022 1.96212 A22 1.89524 -0.00001 0.00054 -0.00038 0.00015 1.89539 A23 1.82809 0.00002 0.00043 0.00012 0.00056 1.82865 A24 1.87201 -0.00001 -0.00008 0.00001 -0.00009 1.87191 A25 1.97827 0.00001 -0.00011 -0.00009 -0.00021 1.97806 A26 1.90070 -0.00001 -0.00019 0.00009 -0.00009 1.90061 A27 1.96483 0.00000 -0.00015 0.00011 -0.00003 1.96480 A28 1.79424 0.00001 0.00014 0.00015 0.00028 1.79453 A29 1.90283 -0.00002 -0.00016 -0.00027 -0.00042 1.90240 A30 1.91494 0.00002 0.00052 0.00001 0.00053 1.91547 A31 2.08575 -0.00010 -0.00016 -0.00066 -0.00077 2.08499 A32 1.77598 0.00000 -0.00023 0.00016 0.00001 1.77599 A33 1.80100 0.00009 0.00036 0.00031 0.00065 1.80165 A34 1.91335 -0.00002 -0.00051 -0.00011 -0.00063 1.91272 D1 -0.00439 0.00000 -0.00034 0.00042 0.00009 -0.00430 D2 -3.13756 0.00001 0.00012 -0.00006 0.00006 -3.13751 D3 3.13557 0.00000 -0.00035 0.00050 0.00015 3.13573 D4 0.00240 0.00001 0.00011 0.00001 0.00012 0.00252 D5 -0.01049 -0.00001 -0.00033 -0.00034 -0.00068 -0.01116 D6 3.13706 -0.00001 -0.00049 -0.00028 -0.00076 3.13629 D7 3.13274 -0.00001 -0.00033 -0.00042 -0.00074 3.13200 D8 -0.00290 0.00000 -0.00048 -0.00035 -0.00083 -0.00373 D9 0.01616 0.00002 0.00094 0.00006 0.00099 0.01715 D10 -3.09323 0.00000 0.00036 -0.00025 0.00012 -3.09311 D11 -3.13387 0.00001 0.00049 0.00054 0.00103 -3.13284 D12 0.03993 -0.00001 -0.00009 0.00024 0.00016 0.04008 D13 -0.01321 -0.00003 -0.00088 -0.00061 -0.00149 -0.01470 D14 3.08925 -0.00002 -0.00097 -0.00057 -0.00154 3.08771 D15 3.09607 -0.00001 -0.00032 -0.00032 -0.00063 3.09544 D16 -0.08465 -0.00001 -0.00041 -0.00028 -0.00068 -0.08534 D17 1.69547 0.00001 0.00174 -0.00120 0.00054 1.69601 D18 -2.46192 0.00000 0.00190 -0.00144 0.00047 -2.46145 D19 -0.33395 0.00003 0.00142 -0.00106 0.00036 -0.33359 D20 -1.41353 -0.00001 0.00116 -0.00150 -0.00034 -1.41387 D21 0.71226 -0.00002 0.00133 -0.00174 -0.00040 0.71186 D22 2.84023 0.00001 0.00084 -0.00136 -0.00051 2.83972 D23 -0.00151 0.00002 0.00022 0.00070 0.00092 -0.00060 D24 3.13811 0.00001 0.00013 0.00031 0.00044 3.13854 D25 -3.10335 0.00002 0.00032 0.00065 0.00097 -3.10238 D26 0.03627 0.00001 0.00023 0.00026 0.00049 0.03676 D27 -2.82659 -0.00003 -0.00048 0.00048 -0.00001 -2.82659 D28 -0.84110 -0.00002 -0.00049 0.00067 0.00017 -0.84093 D29 1.28663 0.00000 -0.00006 0.00082 0.00076 1.28740 D30 0.27559 -0.00003 -0.00059 0.00053 -0.00006 0.27553 D31 2.26108 -0.00002 -0.00059 0.00071 0.00011 2.26119 D32 -1.89438 0.00000 -0.00016 0.00087 0.00071 -1.89367 D33 0.01342 0.00000 0.00039 -0.00022 0.00017 0.01359 D34 -3.13413 -0.00001 0.00055 -0.00029 0.00026 -3.13387 D35 -3.12621 0.00001 0.00048 0.00017 0.00065 -3.12556 D36 0.00944 0.00001 0.00063 0.00010 0.00074 0.01017 D37 -0.42230 0.00004 -0.00131 0.00288 0.00158 -0.42071 D38 -2.40588 0.00003 -0.00079 0.00284 0.00205 -2.40383 D39 1.71667 0.00001 -0.00160 0.00269 0.00110 1.71777 D40 -0.26691 0.00000 -0.00108 0.00264 0.00156 -0.26535 D41 -2.59985 0.00002 -0.00088 0.00265 0.00177 -2.59808 D42 1.69976 0.00001 -0.00036 0.00260 0.00223 1.70199 D43 1.10197 -0.00004 0.00011 0.00094 0.00107 1.10304 D44 -3.07829 -0.00002 -0.00003 0.00096 0.00094 -3.07736 D45 -1.05575 -0.00004 0.00009 0.00073 0.00082 -1.05493 D46 -0.46036 -0.00005 0.00071 -0.00263 -0.00192 -0.46228 D47 1.43792 0.00004 0.00082 -0.00225 -0.00141 1.43651 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.002908 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-8.272550D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469656 0.261430 0.024613 2 6 0 -1.750954 -0.256356 0.219927 3 6 0 -2.854813 0.606303 0.330417 4 6 0 -2.657188 1.996736 0.221161 5 6 0 -1.368473 2.508258 0.022251 6 6 0 -0.275438 1.644214 -0.067820 7 1 0 -4.432356 0.121659 1.686969 8 1 0 0.381833 -0.413240 -0.054614 9 1 0 -1.892621 -1.332847 0.294519 10 6 0 -4.206124 0.056316 0.599377 11 6 0 -3.847646 2.911704 0.269710 12 1 0 -1.217559 3.583702 -0.064909 13 1 0 0.725541 2.045497 -0.215208 14 1 0 -3.640409 3.923796 -0.133016 15 8 0 -4.852080 2.414043 -0.622610 16 16 0 -5.544611 0.912897 -0.331479 17 8 0 -6.611039 1.048609 0.663668 18 1 0 -4.267869 3.008607 1.289303 19 1 0 -4.278218 -1.020892 0.360608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395698 0.000000 3 C 2.429286 1.405309 0.000000 4 C 2.799145 2.428514 1.408650 0.000000 5 C 2.419941 2.797938 2.433435 1.400716 0.000000 6 C 1.399413 2.423244 2.808742 2.424977 1.396213 7 H 4.299529 3.079777 2.136294 2.969129 4.225461 8 H 1.089260 2.156099 3.415200 3.888403 3.406556 9 H 2.153926 1.088333 2.165042 3.417026 3.886251 10 C 3.785976 2.503918 1.483531 2.511469 3.794384 11 C 4.300563 3.799368 2.510831 1.502236 2.523946 12 H 3.406592 3.887375 3.420788 2.161673 1.089474 13 H 2.160765 3.408943 3.897168 3.411106 2.157644 14 H 4.846798 4.600899 3.440594 2.192196 2.681334 15 O 4.925270 4.178263 2.857492 2.388231 3.544043 16 S 5.128975 4.007872 2.786955 3.133262 4.484466 17 O 6.224518 5.051759 3.796830 4.089951 5.479643 18 H 4.855188 4.258921 2.947415 2.181538 3.203478 19 H 4.032665 2.644120 2.162119 3.428303 4.586502 6 7 8 9 10 6 C 0.000000 7 H 4.762082 0.000000 8 H 2.159929 5.147391 0.000000 9 H 3.407266 3.241105 2.478046 0.000000 10 C 4.291487 1.112792 4.658061 2.715697 0.000000 11 C 3.805408 3.183529 5.389705 4.673216 2.896623 12 H 2.156204 5.038823 4.305079 4.975677 4.670680 13 H 1.088443 5.824373 2.487832 4.304393 5.379749 14 H 4.064945 4.289029 5.915611 5.556064 3.976660 15 O 4.673979 3.281059 5.975784 4.861966 2.733018 16 S 5.326212 2.436658 6.079312 4.332698 1.841677 17 O 6.405440 2.579349 7.180054 5.298214 2.602382 18 H 4.432027 2.918846 5.927468 5.047735 3.032463 19 H 4.827897 1.757389 4.717809 2.406815 1.105706 11 12 13 14 15 11 C 0.000000 12 H 2.735125 0.000000 13 H 4.679690 2.482801 0.000000 14 H 1.108813 2.447551 4.753554 0.000000 15 O 1.432756 3.858611 5.604610 1.996798 0.000000 16 S 2.690046 5.091920 6.372685 3.568037 1.678630 17 O 3.355990 6.003928 7.455978 4.210231 2.571548 18 H 1.107045 3.386594 5.303327 1.803959 2.085718 19 H 3.957141 5.545358 5.896771 5.010030 3.618676 16 17 18 19 16 S 0.000000 17 O 1.464924 0.000000 18 H 2.940919 3.118246 0.000000 19 H 2.412940 3.133166 4.135148 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 2.997245 -0.932023 -0.163570 2 6 0 1.723930 -1.490134 -0.040465 3 6 0 0.605150 -0.664901 0.164999 4 6 0 0.779819 0.731614 0.224437 5 6 0 2.060673 1.284058 0.097062 6 6 0 3.168555 0.454827 -0.088371 7 1 0 -0.970569 -1.334114 1.442894 8 1 0 3.860370 -1.578475 -0.317207 9 1 0 1.600083 -2.569953 -0.096329 10 6 0 -0.737981 -1.264938 0.356881 11 6 0 -0.426127 1.614797 0.374079 12 1 0 2.193845 2.364494 0.140386 13 1 0 4.163326 0.887014 -0.179771 14 1 0 -0.234038 2.671087 0.096914 15 8 0 -1.417672 1.211526 -0.578286 16 16 0 -2.086187 -0.324694 -0.473814 17 8 0 -3.159579 -0.326518 0.523096 18 1 0 -0.852878 1.581966 1.395037 19 1 0 -0.790730 -2.306778 -0.009689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257980 0.6886471 0.5673860 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 341.1084514278 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000001 -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) = -0.789673870694E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.000051144 -0.000043983 0.000019686 2 6 0.000090966 0.000026768 -0.000046153 3 6 0.000009419 0.000001256 0.000058160 4 6 0.000016676 -0.000034440 0.000013316 5 6 0.000038228 -0.000015292 -0.000020880 6 6 -0.000009877 0.000054112 0.000002412 7 1 -0.000024378 -0.000016189 0.000035915 8 1 0.000002509 0.000004566 -0.000000255 9 1 -0.000003961 -0.000011584 0.000016608 10 6 -0.000017867 0.000073688 -0.000101523 11 6 0.000036413 0.000041653 0.000000526 12 1 -0.000011053 0.000012675 0.000014110 13 1 0.000003041 -0.000010087 -0.000009102 14 1 0.000006414 -0.000022486 0.000022745 15 8 -0.000010650 0.000182071 -0.000075995 16 16 -0.000047985 -0.000189238 0.000083643 17 8 -0.000013059 0.000021199 -0.000000742 18 1 -0.000003347 0.000003901 -0.000017900 19 1 -0.000010343 -0.000078590 0.000005428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189238 RMS 0.000049775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180431 RMS 0.000026712 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -9.75D-07 DEPred=-8.27D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 7.03D-03 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00650 0.01146 0.01579 0.01696 Eigenvalues --- 0.01867 0.02005 0.02074 0.02082 0.02131 Eigenvalues --- 0.02240 0.03840 0.05920 0.06325 0.06495 Eigenvalues --- 0.06889 0.08944 0.11197 0.11438 0.11646 Eigenvalues --- 0.13169 0.15615 0.16003 0.16008 0.16059 Eigenvalues --- 0.19520 0.21749 0.21984 0.22110 0.22668 Eigenvalues --- 0.23558 0.24247 0.28471 0.30670 0.32102 Eigenvalues --- 0.32477 0.32595 0.33905 0.34780 0.34886 Eigenvalues --- 0.34908 0.34961 0.35704 0.39315 0.41740 Eigenvalues --- 0.43245 0.44447 0.46233 0.48015 0.68113 Eigenvalues --- 0.90054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.41473061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30110 -0.28163 -0.04471 0.03063 -0.00539 Iteration 1 RMS(Cart)= 0.00106738 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 -0.00004 -0.00010 -0.00010 -0.00020 2.63728 R2 2.64451 0.00003 0.00008 0.00006 0.00014 2.64464 R3 2.05840 0.00000 -0.00001 0.00000 -0.00002 2.05839 R4 2.65565 0.00004 -0.00001 0.00016 0.00015 2.65580 R5 2.05665 0.00001 -0.00004 0.00004 0.00001 2.05666 R6 2.66196 0.00002 -0.00012 -0.00005 -0.00016 2.66180 R7 2.80347 0.00006 -0.00020 0.00018 -0.00002 2.80345 R8 2.64697 0.00001 0.00006 0.00006 0.00012 2.64709 R9 2.83881 0.00004 0.00019 -0.00010 0.00009 2.83890 R10 2.63846 -0.00003 -0.00009 -0.00011 -0.00020 2.63826 R11 2.05881 0.00001 0.00000 0.00002 0.00001 2.05882 R12 2.05686 0.00000 0.00003 -0.00002 0.00001 2.05687 R13 2.10287 0.00004 0.00002 0.00013 0.00016 2.10303 R14 3.48026 -0.00001 -0.00015 -0.00009 -0.00024 3.48002 R15 2.08948 0.00008 0.00005 0.00014 0.00019 2.08968 R16 2.09535 -0.00003 0.00003 -0.00008 -0.00005 2.09530 R17 2.70752 0.00005 -0.00009 0.00001 -0.00008 2.70744 R18 2.09201 -0.00001 -0.00002 -0.00003 -0.00005 2.09197 R19 3.17215 0.00018 0.00044 0.00025 0.00069 3.17284 R20 2.76831 0.00001 -0.00002 0.00003 0.00001 2.76831 A1 2.09813 0.00001 -0.00001 0.00002 0.00001 2.09814 A2 2.09213 0.00000 0.00006 0.00005 0.00011 2.09224 A3 2.09293 -0.00001 -0.00005 -0.00007 -0.00012 2.09280 A4 2.09946 0.00001 0.00002 0.00004 0.00007 2.09952 A5 2.08983 0.00000 0.00003 0.00002 0.00005 2.08988 A6 2.09387 -0.00001 -0.00005 -0.00007 -0.00012 2.09375 A7 2.08245 -0.00003 0.00000 -0.00011 -0.00012 2.08233 A8 2.09690 0.00004 -0.00013 -0.00003 -0.00015 2.09674 A9 2.10341 -0.00001 0.00014 0.00014 0.00028 2.10369 A10 2.09503 0.00001 0.00000 0.00006 0.00007 2.09510 A11 2.08003 0.00002 0.00007 0.00019 0.00026 2.08029 A12 2.10744 -0.00003 -0.00007 -0.00025 -0.00032 2.10712 A13 2.09836 0.00000 0.00000 0.00001 0.00002 2.09837 A14 2.09357 -0.00002 -0.00009 -0.00009 -0.00017 2.09340 A15 2.09125 0.00001 0.00008 0.00008 0.00016 2.09141 A16 2.09276 -0.00001 -0.00002 -0.00002 -0.00005 2.09271 A17 2.09540 -0.00001 -0.00005 -0.00007 -0.00011 2.09529 A18 2.09501 0.00001 0.00007 0.00009 0.00016 2.09517 A19 1.91836 -0.00001 -0.00011 -0.00002 -0.00013 1.91823 A20 1.98007 0.00003 0.00013 0.00038 0.00052 1.98058 A21 1.96212 0.00001 -0.00008 -0.00007 -0.00015 1.96197 A22 1.89539 -0.00002 -0.00003 -0.00013 -0.00016 1.89524 A23 1.82865 -0.00001 0.00014 -0.00018 -0.00004 1.82861 A24 1.87191 0.00000 -0.00005 -0.00003 -0.00009 1.87183 A25 1.97806 0.00000 -0.00013 -0.00009 -0.00022 1.97784 A26 1.90061 0.00002 0.00016 0.00008 0.00024 1.90085 A27 1.96480 0.00000 -0.00005 0.00002 -0.00003 1.96477 A28 1.79453 0.00000 0.00010 0.00005 0.00015 1.79468 A29 1.90240 0.00000 -0.00014 -0.00001 -0.00016 1.90224 A30 1.91547 -0.00001 0.00007 -0.00004 0.00004 1.91551 A31 2.08499 -0.00005 -0.00004 -0.00036 -0.00040 2.08459 A32 1.77599 0.00001 0.00006 0.00011 0.00017 1.77616 A33 1.80165 0.00002 0.00015 0.00002 0.00017 1.80182 A34 1.91272 -0.00001 -0.00025 -0.00011 -0.00035 1.91237 D1 -0.00430 0.00000 0.00002 -0.00015 -0.00014 -0.00443 D2 -3.13751 0.00001 0.00007 0.00024 0.00030 -3.13720 D3 3.13573 0.00000 0.00002 -0.00004 -0.00002 3.13570 D4 0.00252 0.00001 0.00007 0.00034 0.00041 0.00293 D5 -0.01116 0.00000 -0.00016 0.00016 0.00000 -0.01117 D6 3.13629 0.00000 -0.00019 0.00016 -0.00004 3.13626 D7 3.13200 0.00000 -0.00016 0.00005 -0.00011 3.13188 D8 -0.00373 0.00000 -0.00020 0.00005 -0.00015 -0.00388 D9 0.01715 0.00000 0.00028 -0.00001 0.00027 0.01742 D10 -3.09311 0.00000 -0.00004 0.00006 0.00002 -3.09309 D11 -3.13284 -0.00001 0.00023 -0.00040 -0.00017 -3.13301 D12 0.04008 -0.00001 -0.00009 -0.00033 -0.00042 0.03966 D13 -0.01470 0.00000 -0.00044 0.00016 -0.00028 -0.01497 D14 3.08771 0.00000 -0.00039 0.00011 -0.00027 3.08744 D15 3.09544 0.00000 -0.00012 0.00009 -0.00003 3.09541 D16 -0.08534 0.00000 -0.00006 0.00004 -0.00003 -0.08536 D17 1.69601 0.00000 0.00009 -0.00152 -0.00143 1.69458 D18 -2.46145 -0.00002 0.00007 -0.00144 -0.00137 -2.46282 D19 -0.33359 0.00001 0.00003 -0.00124 -0.00121 -0.33480 D20 -1.41387 0.00000 -0.00024 -0.00145 -0.00168 -1.41555 D21 0.71186 -0.00002 -0.00026 -0.00136 -0.00162 0.71024 D22 2.83972 0.00001 -0.00029 -0.00117 -0.00146 2.83826 D23 -0.00060 0.00000 0.00030 -0.00015 0.00014 -0.00045 D24 3.13854 0.00001 0.00016 0.00019 0.00035 3.13889 D25 -3.10238 0.00000 0.00024 -0.00012 0.00013 -3.10225 D26 0.03676 0.00001 0.00011 0.00023 0.00033 0.03709 D27 -2.82659 -0.00002 0.00017 0.00030 0.00047 -2.82612 D28 -0.84093 0.00000 0.00032 0.00036 0.00069 -0.84025 D29 1.28740 0.00000 0.00050 0.00038 0.00088 1.28828 D30 0.27553 -0.00002 0.00022 0.00026 0.00049 0.27602 D31 2.26119 0.00000 0.00038 0.00032 0.00070 2.26189 D32 -1.89367 0.00000 0.00055 0.00034 0.00090 -1.89277 D33 0.01359 0.00000 0.00000 0.00000 0.00000 0.01358 D34 -3.13387 0.00000 0.00004 -0.00001 0.00003 -3.13384 D35 -3.12556 -0.00001 0.00014 -0.00035 -0.00021 -3.12576 D36 0.01017 -0.00001 0.00017 -0.00035 -0.00017 0.01000 D37 -0.42071 0.00003 0.00026 0.00201 0.00227 -0.41844 D38 -2.40383 0.00003 0.00045 0.00209 0.00254 -2.40129 D39 1.71777 0.00002 0.00019 0.00215 0.00235 1.72012 D40 -0.26535 0.00002 0.00039 0.00223 0.00261 -0.26274 D41 -2.59808 0.00000 0.00031 0.00187 0.00219 -2.59589 D42 1.70199 -0.00001 0.00051 0.00194 0.00245 1.70444 D43 1.10304 -0.00002 -0.00041 0.00066 0.00025 1.10329 D44 -3.07736 -0.00001 -0.00043 0.00062 0.00019 -3.07717 D45 -1.05493 -0.00002 -0.00051 0.00061 0.00010 -1.05482 D46 -0.46228 0.00000 0.00005 -0.00170 -0.00164 -0.46392 D47 1.43651 0.00002 0.00016 -0.00166 -0.00150 1.43501 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005674 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-2.140342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469671 0.261510 0.025000 2 6 0 -1.750893 -0.256345 0.219855 3 6 0 -2.854954 0.606204 0.330189 4 6 0 -2.657374 1.996550 0.220876 5 6 0 -1.368587 2.508231 0.022409 6 6 0 -0.275507 1.644382 -0.067327 7 1 0 -4.431995 0.119580 1.686559 8 1 0 0.381952 -0.412992 -0.054085 9 1 0 -1.892514 -1.332831 0.294652 10 6 0 -4.206171 0.055794 0.598703 11 6 0 -3.847704 2.911792 0.268832 12 1 0 -1.217913 3.583741 -0.064445 13 1 0 0.725547 2.045627 -0.214336 14 1 0 -3.640007 3.923554 -0.134411 15 8 0 -4.852418 2.413995 -0.623029 16 16 0 -5.545471 0.913025 -0.330130 17 8 0 -6.610165 1.050242 0.666670 18 1 0 -4.267742 3.009584 1.288390 19 1 0 -4.278091 -1.021211 0.358495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.429306 1.405388 0.000000 4 C 2.799067 2.428425 1.408563 0.000000 5 C 2.419878 2.797860 2.433459 1.400777 0.000000 6 C 1.399485 2.423222 2.808804 2.424948 1.396106 7 H 4.298946 3.079099 2.136259 2.969937 4.226052 8 H 1.089252 2.156063 3.415258 3.888315 3.406432 9 H 2.153862 1.088335 2.165043 3.416904 3.886177 10 C 3.785880 2.503866 1.483522 2.511585 3.794528 11 C 4.300529 3.799488 2.510987 1.502283 2.523808 12 H 3.406624 3.887307 3.420727 2.161627 1.089482 13 H 2.160764 3.408864 3.897234 3.411154 2.157649 14 H 4.846339 4.600632 3.440490 2.192063 2.680873 15 O 4.925607 4.178591 2.857725 2.388441 3.544368 16 S 5.129750 4.008582 2.787300 3.133487 4.485011 17 O 6.224107 5.051667 3.796314 4.088862 5.478590 18 H 4.855246 4.259412 2.947942 2.181539 3.202993 19 H 4.032451 2.644044 2.162082 3.428199 4.586407 6 7 8 9 10 6 C 0.000000 7 H 4.762094 0.000000 8 H 2.159911 5.146607 0.000000 9 H 3.407278 3.239733 2.478087 0.000000 10 C 4.291542 1.112877 4.657978 2.715463 0.000000 11 C 3.805250 3.185560 5.389662 4.673357 2.897246 12 H 2.156212 5.039520 4.305061 4.975613 4.670746 13 H 1.088447 5.824371 2.487679 4.304334 5.379806 14 H 4.064356 4.291083 5.915085 5.555845 3.977130 15 O 4.674315 3.282574 5.976134 4.862291 2.733382 16 S 5.326957 2.436477 6.080203 4.333396 1.841549 17 O 6.404659 2.578901 7.179850 5.298459 2.602448 18 H 4.431669 2.921925 5.927556 5.048346 3.033865 19 H 4.827773 1.757511 4.717643 2.406691 1.105809 11 12 13 14 15 11 C 0.000000 12 H 2.734665 0.000000 13 H 4.679564 2.483002 0.000000 14 H 1.108786 2.446816 4.753005 0.000000 15 O 1.432713 3.858750 5.605035 1.996861 0.000000 16 S 2.690025 5.092256 6.373528 3.568246 1.678994 17 O 3.354823 6.002461 7.455175 4.209453 2.571541 18 H 1.107020 3.385451 5.302861 1.803817 2.085688 19 H 3.957497 5.545192 5.896612 5.010071 3.618547 16 17 18 19 16 S 0.000000 17 O 1.464928 0.000000 18 H 2.940707 3.116489 0.000000 19 H 2.412826 3.134400 4.136680 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 2.997506 -0.931699 -0.163084 2 6 0 1.724306 -1.489987 -0.040819 3 6 0 0.605191 -0.665010 0.164384 4 6 0 0.779648 0.731434 0.224047 5 6 0 2.060535 1.284150 0.097508 6 6 0 3.168589 0.455230 -0.087480 7 1 0 -0.970193 -1.336566 1.441404 8 1 0 3.860866 -1.577876 -0.316492 9 1 0 1.600636 -2.569829 -0.096701 10 6 0 -0.737812 -1.265596 0.355376 11 6 0 -0.426303 1.614801 0.373037 12 1 0 2.193334 2.364617 0.141368 13 1 0 4.163405 0.887463 -0.178215 14 1 0 -0.233803 2.670904 0.095556 15 8 0 -1.417877 1.211398 -0.579178 16 16 0 -2.086777 -0.324961 -0.473358 17 8 0 -3.158684 -0.325762 0.525156 18 1 0 -0.853100 1.582626 1.393969 19 1 0 -0.790188 -2.306997 -0.012798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256360 0.6886224 0.5673606 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 341.1059143326 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000022 -0.000033 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) = -0.789676888339E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002609 -0.000008069 -0.000004647 2 6 0.000035758 0.000004792 0.000006861 3 6 0.000022666 -0.000005831 0.000010155 4 6 -0.000018444 0.000001112 0.000004174 5 6 0.000003011 0.000013492 -0.000002029 6 6 0.000027688 0.000009158 0.000001448 7 1 -0.000012157 -0.000017163 0.000012341 8 1 0.000004162 -0.000003932 0.000003469 9 1 -0.000003002 -0.000015469 0.000002213 10 6 -0.000034448 0.000029362 -0.000046366 11 6 0.000055569 0.000020838 0.000012869 12 1 0.000000327 0.000009298 0.000002887 13 1 -0.000001737 -0.000003781 -0.000009878 14 1 -0.000005723 -0.000007437 0.000004297 15 8 -0.000034498 0.000063804 -0.000043124 16 16 -0.000004996 -0.000058912 0.000031092 17 8 -0.000010701 0.000011462 0.000004482 18 1 -0.000013128 -0.000003987 -0.000002120 19 1 -0.000007736 -0.000038738 0.000011877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063804 RMS 0.000021496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060676 RMS 0.000014259 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.02D-07 DEPred=-2.14D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.68D-03 DXMaxT set to 1.32D+00 ITU= 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00640 0.01131 0.01540 0.01696 Eigenvalues --- 0.01861 0.02024 0.02075 0.02116 0.02130 Eigenvalues --- 0.02296 0.03835 0.05938 0.06066 0.06337 Eigenvalues --- 0.06929 0.08903 0.11154 0.11437 0.11595 Eigenvalues --- 0.12543 0.15666 0.15993 0.16020 0.16063 Eigenvalues --- 0.19143 0.21514 0.21858 0.22063 0.22256 Eigenvalues --- 0.23544 0.24159 0.29471 0.30649 0.32137 Eigenvalues --- 0.32283 0.32512 0.34009 0.34619 0.34859 Eigenvalues --- 0.34906 0.34947 0.35570 0.39020 0.41917 Eigenvalues --- 0.42613 0.44411 0.45829 0.48134 0.68026 Eigenvalues --- 0.89891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.02667544D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82021 -0.91005 -0.00727 0.10839 -0.01128 Iteration 1 RMS(Cart)= 0.00101190 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 0.00001 -0.00011 0.00003 -0.00008 2.63720 R2 2.64464 0.00002 0.00010 0.00000 0.00010 2.64474 R3 2.05839 0.00001 0.00000 0.00002 0.00002 2.05840 R4 2.65580 0.00004 0.00014 -0.00001 0.00013 2.65593 R5 2.05666 0.00002 0.00004 0.00002 0.00006 2.05671 R6 2.66180 0.00003 -0.00003 -0.00003 -0.00006 2.66173 R7 2.80345 0.00006 0.00008 0.00002 0.00010 2.80355 R8 2.64709 0.00003 0.00015 -0.00002 0.00013 2.64721 R9 2.83890 0.00001 0.00004 -0.00003 0.00001 2.83891 R10 2.63826 0.00002 -0.00010 0.00005 -0.00005 2.63821 R11 2.05882 0.00001 0.00003 0.00000 0.00003 2.05885 R12 2.05687 0.00000 -0.00001 0.00000 -0.00001 2.05686 R13 2.10303 0.00001 0.00013 -0.00002 0.00011 2.10314 R14 3.48002 0.00000 -0.00006 -0.00006 -0.00012 3.47990 R15 2.08968 0.00004 0.00017 0.00000 0.00016 2.08984 R16 2.09530 -0.00001 -0.00008 0.00004 -0.00004 2.09526 R17 2.70744 0.00004 0.00001 0.00006 0.00008 2.70751 R18 2.09197 0.00000 -0.00003 0.00004 0.00001 2.09198 R19 3.17284 0.00006 0.00025 0.00005 0.00029 3.17313 R20 2.76831 0.00001 0.00005 0.00000 0.00004 2.76835 A1 2.09814 0.00001 0.00003 -0.00002 0.00001 2.09815 A2 2.09224 0.00000 0.00005 -0.00001 0.00004 2.09228 A3 2.09280 0.00000 -0.00008 0.00003 -0.00005 2.09275 A4 2.09952 0.00001 0.00007 0.00001 0.00008 2.09960 A5 2.08988 0.00000 0.00003 0.00000 0.00002 2.08990 A6 2.09375 0.00000 -0.00009 -0.00001 -0.00010 2.09365 A7 2.08233 -0.00001 -0.00011 0.00001 -0.00009 2.08224 A8 2.09674 0.00003 -0.00006 -0.00004 -0.00009 2.09665 A9 2.10369 -0.00002 0.00017 0.00003 0.00019 2.10388 A10 2.09510 0.00000 0.00004 -0.00001 0.00003 2.09513 A11 2.08029 0.00001 0.00025 0.00001 0.00026 2.08055 A12 2.10712 -0.00001 -0.00029 0.00000 -0.00029 2.10683 A13 2.09837 0.00000 0.00002 0.00003 0.00004 2.09841 A14 2.09340 0.00000 -0.00009 -0.00001 -0.00010 2.09330 A15 2.09141 0.00000 0.00008 -0.00002 0.00005 2.09147 A16 2.09271 0.00000 -0.00004 -0.00002 -0.00006 2.09266 A17 2.09529 0.00000 -0.00007 0.00002 -0.00005 2.09524 A18 2.09517 0.00000 0.00011 0.00000 0.00011 2.09528 A19 1.91823 0.00000 -0.00003 -0.00002 -0.00005 1.91818 A20 1.98058 0.00001 0.00039 0.00012 0.00052 1.98110 A21 1.96197 0.00001 -0.00008 0.00000 -0.00008 1.96188 A22 1.89524 -0.00001 -0.00018 0.00002 -0.00016 1.89508 A23 1.82861 -0.00001 -0.00016 -0.00011 -0.00026 1.82834 A24 1.87183 0.00000 0.00001 -0.00003 -0.00002 1.87181 A25 1.97784 0.00000 -0.00008 0.00006 -0.00002 1.97782 A26 1.90085 0.00002 0.00024 -0.00005 0.00019 1.90104 A27 1.96477 0.00000 0.00003 -0.00002 0.00001 1.96478 A28 1.79468 -0.00001 -0.00002 0.00003 0.00001 1.79469 A29 1.90224 0.00000 -0.00003 0.00001 -0.00002 1.90222 A30 1.91551 -0.00001 -0.00015 -0.00002 -0.00016 1.91535 A31 2.08459 -0.00003 -0.00025 -0.00012 -0.00037 2.08422 A32 1.77616 0.00002 0.00021 0.00001 0.00022 1.77639 A33 1.80182 0.00001 0.00009 -0.00006 0.00003 1.80185 A34 1.91237 -0.00001 -0.00012 -0.00010 -0.00022 1.91215 D1 -0.00443 0.00000 -0.00001 0.00023 0.00022 -0.00421 D2 -3.13720 0.00000 0.00014 -0.00013 0.00001 -3.13719 D3 3.13570 0.00000 0.00010 0.00007 0.00018 3.13588 D4 0.00293 0.00000 0.00025 -0.00029 -0.00003 0.00290 D5 -0.01117 0.00000 0.00011 0.00001 0.00012 -0.01105 D6 3.13626 0.00000 0.00015 0.00005 0.00020 3.13646 D7 3.13188 0.00000 0.00000 0.00016 0.00016 3.13205 D8 -0.00388 0.00000 0.00004 0.00021 0.00024 -0.00363 D9 0.01742 0.00000 -0.00012 -0.00026 -0.00038 0.01704 D10 -3.09309 0.00000 -0.00007 -0.00039 -0.00047 -3.09355 D11 -3.13301 0.00000 -0.00027 0.00010 -0.00017 -3.13318 D12 0.03966 0.00000 -0.00022 -0.00003 -0.00025 0.03941 D13 -0.01497 0.00000 0.00015 0.00006 0.00020 -0.01477 D14 3.08744 0.00000 0.00015 0.00018 0.00034 3.08777 D15 3.09541 0.00000 0.00010 0.00018 0.00028 3.09569 D16 -0.08536 0.00000 0.00010 0.00031 0.00042 -0.08495 D17 1.69458 -0.00001 -0.00150 -0.00039 -0.00189 1.69269 D18 -2.46282 -0.00001 -0.00148 -0.00030 -0.00177 -2.46459 D19 -0.33480 0.00001 -0.00123 -0.00025 -0.00148 -0.33628 D20 -1.41555 0.00000 -0.00144 -0.00052 -0.00197 -1.41752 D21 0.71024 -0.00001 -0.00143 -0.00043 -0.00185 0.70838 D22 2.83826 0.00001 -0.00118 -0.00038 -0.00156 2.83670 D23 -0.00045 0.00000 -0.00004 0.00018 0.00014 -0.00032 D24 3.13889 0.00000 0.00015 -0.00008 0.00007 3.13897 D25 -3.10225 0.00000 -0.00006 0.00005 -0.00001 -3.10227 D26 0.03709 0.00000 0.00014 -0.00021 -0.00007 0.03702 D27 -2.82612 0.00000 0.00048 -0.00023 0.00024 -2.82587 D28 -0.84025 0.00000 0.00056 -0.00020 0.00036 -0.83988 D29 1.28828 -0.00001 0.00056 -0.00027 0.00029 1.28857 D30 0.27602 0.00000 0.00049 -0.00010 0.00039 0.27640 D31 2.26189 0.00000 0.00057 -0.00007 0.00050 2.26239 D32 -1.89277 -0.00001 0.00057 -0.00014 0.00043 -1.89234 D33 0.01358 0.00000 -0.00008 -0.00021 -0.00030 0.01329 D34 -3.13384 -0.00001 -0.00012 -0.00026 -0.00038 -3.13422 D35 -3.12576 0.00000 -0.00028 0.00005 -0.00023 -3.12600 D36 0.01000 0.00000 -0.00032 0.00000 -0.00032 0.00968 D37 -0.41844 0.00001 0.00180 0.00042 0.00222 -0.41622 D38 -2.40129 0.00001 0.00182 0.00054 0.00236 -2.39893 D39 1.72012 0.00001 0.00189 0.00049 0.00238 1.72250 D40 -0.26274 0.00001 0.00192 0.00062 0.00253 -0.26020 D41 -2.59589 -0.00001 0.00163 0.00036 0.00199 -2.59390 D42 1.70444 -0.00001 0.00165 0.00049 0.00214 1.70658 D43 1.10329 -0.00001 0.00007 0.00025 0.00032 1.10361 D44 -3.07717 0.00000 0.00008 0.00031 0.00039 -3.07678 D45 -1.05482 -0.00001 -0.00002 0.00032 0.00030 -1.05453 D46 -0.46392 0.00000 -0.00118 -0.00035 -0.00153 -0.46546 D47 1.43501 0.00001 -0.00103 -0.00044 -0.00147 1.43354 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005152 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-8.264859D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469557 0.261605 0.025525 2 6 0 -1.750718 -0.256319 0.220284 3 6 0 -2.855044 0.606085 0.329994 4 6 0 -2.657539 1.996401 0.220590 5 6 0 -1.368687 2.508218 0.022420 6 6 0 -0.275500 1.644525 -0.067091 7 1 0 -4.431885 0.117310 1.685905 8 1 0 0.382186 -0.412795 -0.053234 9 1 0 -1.892268 -1.332829 0.295317 10 6 0 -4.206300 0.055307 0.597838 11 6 0 -3.847701 2.911887 0.268247 12 1 0 -1.218191 3.583771 -0.064423 13 1 0 0.725532 2.045766 -0.214215 14 1 0 -3.639789 3.923460 -0.135298 15 8 0 -4.852745 2.414113 -0.623319 16 16 0 -5.546279 0.913465 -0.329031 17 8 0 -6.609331 1.051819 0.669397 18 1 0 -4.267717 3.010110 1.287779 19 1 0 -4.278144 -1.021468 0.356182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395546 0.000000 3 C 2.429385 1.405459 0.000000 4 C 2.799077 2.428389 1.408529 0.000000 5 C 2.419858 2.797814 2.433509 1.400846 0.000000 6 C 1.399537 2.423234 2.808929 2.425013 1.396078 7 H 4.298572 3.078361 2.136311 2.970931 4.226914 8 H 1.089260 2.156056 3.415354 3.888334 3.406406 9 H 2.153860 1.088366 2.165070 3.416869 3.886161 10 C 3.785941 2.503906 1.483574 2.511737 3.794723 11 C 4.300553 3.799627 2.511155 1.502288 2.523666 12 H 3.406659 3.887279 3.420740 2.161643 1.089498 13 H 2.160774 3.408841 3.897354 3.411256 2.157687 14 H 4.846175 4.600607 3.440537 2.192037 2.680614 15 O 4.926116 4.179168 2.858072 2.388638 3.544643 16 S 5.130666 4.009542 2.787749 3.133632 4.485424 17 O 6.223811 5.051638 3.795859 4.087826 5.477593 18 H 4.855263 4.259623 2.948276 2.181552 3.202718 19 H 4.032486 2.644202 2.162136 3.428160 4.586395 6 7 8 9 10 6 C 0.000000 7 H 4.762449 0.000000 8 H 2.159933 5.145960 0.000000 9 H 3.407333 3.238255 2.478123 0.000000 10 C 4.291729 1.112934 4.658028 2.715361 0.000000 11 C 3.805164 3.187583 5.389695 4.673549 2.897804 12 H 2.156235 5.040618 4.305099 4.975615 4.670915 13 H 1.088442 5.824805 2.487635 4.304347 5.379993 14 H 4.064067 4.293130 5.914908 5.555883 3.977566 15 O 4.674701 3.284043 5.976697 4.862910 2.733694 16 S 5.327680 2.436329 6.081261 4.334449 1.841484 17 O 6.403993 2.578345 7.179735 5.298789 2.602443 18 H 4.431511 2.924678 5.927579 5.048649 3.034905 19 H 4.827820 1.757446 4.717710 2.406877 1.105896 11 12 13 14 15 11 C 0.000000 12 H 2.734305 0.000000 13 H 4.679465 2.483134 0.000000 14 H 1.108763 2.446334 4.752683 0.000000 15 O 1.432753 3.858814 5.605374 1.996886 0.000000 16 S 2.689907 5.092436 6.374238 3.568236 1.679149 17 O 3.353711 6.001139 7.454456 4.208567 2.571489 18 H 1.107027 3.384841 5.302686 1.803788 2.085609 19 H 3.957815 5.545129 5.896614 5.010126 3.618399 16 17 18 19 16 S 0.000000 17 O 1.464950 0.000000 18 H 2.940190 3.114556 0.000000 19 H 2.412810 3.135451 4.137826 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 2.997905 -0.931297 -0.162570 2 6 0 1.724835 -1.489871 -0.040775 3 6 0 0.605292 -0.665191 0.163774 4 6 0 0.779442 0.731246 0.223701 5 6 0 2.060327 1.284294 0.097841 6 6 0 3.168649 0.455723 -0.086891 7 1 0 -0.969985 -1.339370 1.439631 8 1 0 3.861514 -1.577238 -0.315631 9 1 0 1.601416 -2.569769 -0.096700 10 6 0 -0.737681 -1.266319 0.353666 11 6 0 -0.426510 1.614669 0.372406 12 1 0 2.192768 2.364811 0.141993 13 1 0 4.163393 0.888143 -0.177456 14 1 0 -0.233907 2.670720 0.094887 15 8 0 -1.418175 1.211313 -0.579794 16 16 0 -2.087346 -0.325032 -0.473042 17 8 0 -3.157824 -0.325276 0.527035 18 1 0 -0.853476 1.582619 1.393278 19 1 0 -0.789745 -2.307239 -0.016171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254874 0.6885772 0.5673204 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 341.1012112190 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-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000020 -0.000044 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) = -0.789677973092E-01 A.U. after 12 cycles NFock= 11 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 0.000010341 0.000015917 0.000002586 2 6 -0.000014175 -0.000003191 -0.000005680 3 6 0.000015235 -0.000006335 -0.000001862 4 6 -0.000004840 0.000015615 0.000002116 5 6 -0.000011932 0.000001313 -0.000006079 6 6 0.000008580 -0.000014452 0.000002185 7 1 0.000001423 -0.000004389 -0.000001193 8 1 -0.000000721 -0.000002594 0.000002942 9 1 0.000001729 -0.000001656 0.000002808 10 6 -0.000014111 -0.000002429 -0.000004237 11 6 0.000020751 -0.000000567 0.000005056 12 1 0.000004291 -0.000000257 0.000000961 13 1 -0.000003568 0.000001830 -0.000002362 14 1 -0.000004029 0.000000245 -0.000001525 15 8 -0.000013522 0.000002098 -0.000007534 16 16 0.000013260 -0.000004950 0.000001715 17 8 -0.000004289 0.000004976 0.000002351 18 1 -0.000004622 -0.000002072 0.000004979 19 1 0.000000198 0.000000899 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020751 RMS 0.000007221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010581 RMS 0.000003286 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 11 12 13 14 15 16 17 18 DE= -1.08D-07 DEPred=-8.26D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.62D-03 DXMaxT set to 1.32D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00646 0.01003 0.01557 0.01710 Eigenvalues --- 0.01952 0.02004 0.02063 0.02094 0.02131 Eigenvalues --- 0.02253 0.03825 0.05775 0.05966 0.06346 Eigenvalues --- 0.06838 0.09007 0.11190 0.11524 0.11565 Eigenvalues --- 0.12338 0.15859 0.15996 0.16034 0.16055 Eigenvalues --- 0.19017 0.21699 0.21863 0.22205 0.22290 Eigenvalues --- 0.23732 0.24078 0.29581 0.30699 0.32099 Eigenvalues --- 0.32342 0.32582 0.33703 0.34629 0.34853 Eigenvalues --- 0.34904 0.34924 0.35817 0.39320 0.41688 Eigenvalues --- 0.42619 0.44481 0.46239 0.48327 0.63441 Eigenvalues --- 0.89805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.65363331D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02793 0.05919 -0.12951 0.03498 0.00741 Iteration 1 RMS(Cart)= 0.00018293 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 -0.00001 0.00002 0.00001 2.63721 R2 2.64474 -0.00001 0.00001 -0.00002 -0.00001 2.64473 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65593 0.00000 0.00002 -0.00002 0.00000 2.65593 R5 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R6 2.66173 0.00001 0.00000 0.00001 0.00002 2.66175 R7 2.80355 0.00001 0.00002 0.00001 0.00003 2.80358 R8 2.64721 0.00000 0.00001 0.00000 0.00001 2.64722 R9 2.83891 0.00000 -0.00001 0.00000 -0.00001 2.83890 R10 2.63821 0.00001 -0.00001 0.00002 0.00001 2.63822 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 0.00000 -0.00001 2.05685 R13 2.10314 0.00000 0.00002 -0.00001 0.00000 2.10314 R14 3.47990 0.00000 0.00000 -0.00003 -0.00003 3.47987 R15 2.08984 0.00000 0.00002 -0.00001 0.00001 2.08985 R16 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09525 R17 2.70751 0.00001 0.00003 0.00000 0.00003 2.70754 R18 2.09198 0.00001 0.00000 0.00002 0.00002 2.09200 R19 3.17313 0.00000 -0.00001 0.00002 0.00001 3.17315 R20 2.76835 0.00001 0.00001 0.00000 0.00001 2.76836 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09228 0.00000 0.00000 -0.00002 -0.00002 2.09227 A3 2.09275 0.00000 0.00000 0.00002 0.00001 2.09277 A4 2.09960 0.00000 0.00001 -0.00001 0.00000 2.09961 A5 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08989 A6 2.09365 0.00000 -0.00001 0.00001 0.00000 2.09365 A7 2.08224 0.00000 -0.00002 0.00002 0.00001 2.08224 A8 2.09665 0.00000 0.00001 -0.00003 -0.00003 2.09662 A9 2.10388 0.00000 0.00001 0.00001 0.00002 2.10390 A10 2.09513 0.00000 0.00001 -0.00002 -0.00002 2.09511 A11 2.08055 0.00000 0.00004 0.00000 0.00003 2.08058 A12 2.10683 0.00000 -0.00004 0.00003 -0.00002 2.10682 A13 2.09841 0.00000 0.00000 0.00001 0.00001 2.09843 A14 2.09330 0.00000 -0.00001 0.00002 0.00001 2.09332 A15 2.09147 -0.00001 0.00000 -0.00003 -0.00003 2.09144 A16 2.09266 0.00000 -0.00001 0.00000 0.00000 2.09265 A17 2.09524 0.00000 0.00000 0.00002 0.00001 2.09525 A18 2.09528 0.00000 0.00001 -0.00002 -0.00001 2.09527 A19 1.91818 0.00000 0.00002 -0.00003 -0.00001 1.91817 A20 1.98110 0.00000 0.00005 0.00001 0.00006 1.98115 A21 1.96188 0.00000 0.00000 -0.00001 -0.00001 1.96187 A22 1.89508 0.00000 -0.00003 0.00004 0.00001 1.89509 A23 1.82834 0.00000 -0.00004 -0.00001 -0.00006 1.82829 A24 1.87181 0.00000 0.00000 0.00001 0.00001 1.87181 A25 1.97782 0.00000 -0.00001 0.00004 0.00004 1.97785 A26 1.90104 0.00000 0.00004 -0.00001 0.00002 1.90106 A27 1.96478 0.00000 0.00000 -0.00001 0.00000 1.96477 A28 1.79469 0.00000 -0.00001 -0.00002 -0.00002 1.79466 A29 1.90222 0.00000 0.00001 0.00000 0.00001 1.90223 A30 1.91535 0.00000 -0.00004 -0.00001 -0.00005 1.91530 A31 2.08422 0.00000 -0.00001 -0.00005 -0.00006 2.08416 A32 1.77639 0.00001 0.00003 0.00003 0.00006 1.77644 A33 1.80185 0.00000 -0.00001 0.00003 0.00002 1.80187 A34 1.91215 0.00000 0.00000 -0.00005 -0.00005 1.91210 D1 -0.00421 0.00000 0.00000 -0.00014 -0.00014 -0.00435 D2 -3.13719 0.00000 0.00002 0.00001 0.00003 -3.13716 D3 3.13588 0.00000 0.00001 -0.00012 -0.00011 3.13577 D4 0.00290 0.00000 0.00003 0.00004 0.00006 0.00296 D5 -0.01105 0.00000 0.00004 0.00010 0.00014 -0.01091 D6 3.13646 0.00000 0.00005 0.00008 0.00013 3.13659 D7 3.13205 0.00000 0.00003 0.00008 0.00011 3.13215 D8 -0.00363 0.00000 0.00004 0.00006 0.00010 -0.00353 D9 0.01704 0.00000 -0.00005 0.00005 0.00000 0.01705 D10 -3.09355 0.00000 -0.00003 0.00008 0.00005 -3.09350 D11 -3.13318 0.00000 -0.00007 -0.00010 -0.00017 -3.13335 D12 0.03941 0.00000 -0.00005 -0.00007 -0.00012 0.03929 D13 -0.01477 0.00000 0.00006 0.00008 0.00014 -0.01463 D14 3.08777 0.00000 0.00007 0.00012 0.00019 3.08796 D15 3.09569 0.00000 0.00004 0.00005 0.00009 3.09578 D16 -0.08495 0.00000 0.00005 0.00009 0.00014 -0.08481 D17 1.69269 0.00000 -0.00022 -0.00016 -0.00038 1.69231 D18 -2.46459 0.00000 -0.00021 -0.00013 -0.00034 -2.46493 D19 -0.33628 0.00000 -0.00017 -0.00012 -0.00030 -0.33657 D20 -1.41752 0.00000 -0.00019 -0.00013 -0.00033 -1.41785 D21 0.70838 0.00000 -0.00019 -0.00010 -0.00028 0.70810 D22 2.83670 0.00000 -0.00015 -0.00009 -0.00024 2.83646 D23 -0.00032 0.00000 -0.00003 -0.00012 -0.00015 -0.00046 D24 3.13897 0.00000 0.00001 -0.00002 -0.00001 3.13895 D25 -3.10227 0.00000 -0.00004 -0.00016 -0.00020 -3.10246 D26 0.03702 0.00000 0.00000 -0.00006 -0.00006 0.03695 D27 -2.82587 0.00000 0.00005 -0.00008 -0.00002 -2.82590 D28 -0.83988 0.00000 0.00007 -0.00008 -0.00002 -0.83990 D29 1.28857 0.00000 0.00005 -0.00011 -0.00006 1.28850 D30 0.27640 0.00000 0.00006 -0.00004 0.00003 0.27643 D31 2.26239 0.00000 0.00007 -0.00004 0.00003 2.26243 D32 -1.89234 0.00000 0.00006 -0.00007 -0.00001 -1.89236 D33 0.01329 0.00000 -0.00002 0.00003 0.00001 0.01329 D34 -3.13422 0.00000 -0.00003 0.00005 0.00002 -3.13420 D35 -3.12600 0.00000 -0.00006 -0.00007 -0.00013 -3.12613 D36 0.00968 0.00000 -0.00007 -0.00005 -0.00012 0.00956 D37 -0.41622 0.00000 0.00019 0.00008 0.00027 -0.41596 D38 -2.39893 0.00000 0.00018 0.00011 0.00030 -2.39863 D39 1.72250 0.00000 0.00022 0.00008 0.00030 1.72280 D40 -0.26020 0.00000 0.00022 0.00011 0.00033 -0.25987 D41 -2.59390 0.00000 0.00016 0.00009 0.00024 -2.59366 D42 1.70658 0.00000 0.00015 0.00012 0.00027 1.70685 D43 1.10361 0.00000 -0.00004 0.00006 0.00003 1.10364 D44 -3.07678 0.00000 -0.00003 0.00010 0.00007 -3.07671 D45 -1.05453 0.00000 -0.00004 0.00009 0.00005 -1.05448 D46 -0.46546 0.00000 -0.00008 -0.00007 -0.00015 -0.46561 D47 1.43354 0.00001 -0.00009 -0.00003 -0.00012 1.43342 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-6.187020D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8789 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2985 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7425 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0421 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2302 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9373 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8323 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0506 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9037 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5085 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4077 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5798 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7564 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2466 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3205 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9216 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5733 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8281 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9892 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.7412 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4169 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7794 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2385 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.558 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2413 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.748 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6728 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1661 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6329 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7059 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.453 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2081 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2475 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5179 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2581 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8464 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9164 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8672 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9839 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2108 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2672 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2178 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.5875 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5311 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0182 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8495 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7468 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1209 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9107 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.1218 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8295 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8367 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6256 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4232 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7613 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5776 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1065 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5546 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8479 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4485 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.6919 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.9086 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.6196 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.7799 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2321 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2864 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.4201 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6687 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.1358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469557 0.261605 0.025525 2 6 0 -1.750718 -0.256319 0.220284 3 6 0 -2.855044 0.606085 0.329994 4 6 0 -2.657539 1.996401 0.220590 5 6 0 -1.368687 2.508218 0.022420 6 6 0 -0.275500 1.644525 -0.067091 7 1 0 -4.431885 0.117310 1.685905 8 1 0 0.382186 -0.412795 -0.053234 9 1 0 -1.892268 -1.332829 0.295317 10 6 0 -4.206300 0.055307 0.597838 11 6 0 -3.847701 2.911887 0.268247 12 1 0 -1.218191 3.583771 -0.064423 13 1 0 0.725532 2.045766 -0.214215 14 1 0 -3.639789 3.923460 -0.135298 15 8 0 -4.852745 2.414113 -0.623319 16 16 0 -5.546279 0.913465 -0.329031 17 8 0 -6.609331 1.051819 0.669397 18 1 0 -4.267717 3.010110 1.287779 19 1 0 -4.278144 -1.021468 0.356182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395546 0.000000 3 C 2.429385 1.405459 0.000000 4 C 2.799077 2.428389 1.408529 0.000000 5 C 2.419858 2.797814 2.433509 1.400846 0.000000 6 C 1.399537 2.423234 2.808929 2.425013 1.396078 7 H 4.298572 3.078361 2.136311 2.970931 4.226914 8 H 1.089260 2.156056 3.415354 3.888334 3.406406 9 H 2.153860 1.088366 2.165070 3.416869 3.886161 10 C 3.785941 2.503906 1.483574 2.511737 3.794723 11 C 4.300553 3.799627 2.511155 1.502288 2.523666 12 H 3.406659 3.887279 3.420740 2.161643 1.089498 13 H 2.160774 3.408841 3.897354 3.411256 2.157687 14 H 4.846175 4.600607 3.440537 2.192037 2.680614 15 O 4.926116 4.179168 2.858072 2.388638 3.544643 16 S 5.130666 4.009542 2.787749 3.133632 4.485424 17 O 6.223811 5.051638 3.795859 4.087826 5.477593 18 H 4.855263 4.259623 2.948276 2.181552 3.202718 19 H 4.032486 2.644202 2.162136 3.428160 4.586395 6 7 8 9 10 6 C 0.000000 7 H 4.762449 0.000000 8 H 2.159933 5.145960 0.000000 9 H 3.407333 3.238255 2.478123 0.000000 10 C 4.291729 1.112934 4.658028 2.715361 0.000000 11 C 3.805164 3.187583 5.389695 4.673549 2.897804 12 H 2.156235 5.040618 4.305099 4.975615 4.670915 13 H 1.088442 5.824805 2.487635 4.304347 5.379993 14 H 4.064067 4.293130 5.914908 5.555883 3.977566 15 O 4.674701 3.284043 5.976697 4.862910 2.733694 16 S 5.327680 2.436329 6.081261 4.334449 1.841484 17 O 6.403993 2.578345 7.179735 5.298789 2.602443 18 H 4.431511 2.924678 5.927579 5.048649 3.034905 19 H 4.827820 1.757446 4.717710 2.406877 1.105896 11 12 13 14 15 11 C 0.000000 12 H 2.734305 0.000000 13 H 4.679465 2.483134 0.000000 14 H 1.108763 2.446334 4.752683 0.000000 15 O 1.432753 3.858814 5.605374 1.996886 0.000000 16 S 2.689907 5.092436 6.374238 3.568236 1.679149 17 O 3.353711 6.001139 7.454456 4.208567 2.571489 18 H 1.107027 3.384841 5.302686 1.803788 2.085609 19 H 3.957815 5.545129 5.896614 5.010126 3.618399 16 17 18 19 16 S 0.000000 17 O 1.464950 0.000000 18 H 2.940190 3.114556 0.000000 19 H 2.412810 3.135451 4.137826 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 2.997905 -0.931297 -0.162570 2 6 0 1.724835 -1.489871 -0.040775 3 6 0 0.605292 -0.665191 0.163774 4 6 0 0.779442 0.731246 0.223701 5 6 0 2.060327 1.284294 0.097841 6 6 0 3.168649 0.455723 -0.086891 7 1 0 -0.969985 -1.339370 1.439631 8 1 0 3.861514 -1.577238 -0.315631 9 1 0 1.601416 -2.569769 -0.096700 10 6 0 -0.737681 -1.266319 0.353666 11 6 0 -0.426510 1.614669 0.372406 12 1 0 2.192768 2.364811 0.141993 13 1 0 4.163393 0.888143 -0.177456 14 1 0 -0.233907 2.670720 0.094887 15 8 0 -1.418175 1.211313 -0.579794 16 16 0 -2.087346 -0.325032 -0.473042 17 8 0 -3.157824 -0.325276 0.527035 18 1 0 -0.853476 1.582619 1.393278 19 1 0 -0.789745 -2.307239 -0.016171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254874 0.6885772 0.5673204 ********************************************************************** 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 -- -1.16076 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166724 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 0.790849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611913 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020717 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558805 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779664 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703569 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861611 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 0.811365 Mulliken charges: 1 1 C -0.111172 2 C -0.207547 3 C 0.095685 4 C -0.100463 5 C -0.125094 6 C -0.166724 7 H 0.209151 8 H 0.145876 9 H 0.153588 10 C -0.611913 11 C -0.020717 12 H 0.148905 13 H 0.150859 14 H 0.154579 15 O -0.558805 16 S 1.220336 17 O -0.703569 18 H 0.138389 19 H 0.188635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034704 2 C -0.053959 3 C 0.095685 4 C -0.100463 5 C 0.023811 6 C -0.015865 10 C -0.214128 11 C 0.272252 15 O -0.558805 16 S 1.220336 17 O -0.703569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9218 Z= -0.8321 Tot= 4.1603 N-N= 3.411012112190D+02 E-N=-6.104198725875D+02 KE=-3.436854684751D+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,-0.4695574727,0.2616053567,0.0255249985|C,-1.7507 176413,-0.2563190074,0.2202837044|C,-2.8550439379,0.6060853963,0.32999 36358|C,-2.6575393931,1.9964011575,0.2205901035|C,-1.3686868417,2.5082 178754,0.022419701|C,-0.2754997277,1.6445254408,-0.0670906735|H,-4.431 8854932,0.1173104833,1.6859045349|H,0.3821863193,-0.4127953766,-0.0532 341193|H,-1.8922679216,-1.3328286684,0.2953171879|C,-4.2063001799,0.05 53074985,0.5978383484|C,-3.8477008072,2.9118868294,0.2682467486|H,-1.2 181907192,3.5837711626,-0.0644231185|H,0.7255323744,2.045766221,-0.214 2149284|H,-3.6397894007,3.9234601245,-0.1352978487|O,-4.8527445385,2.4 141134724,-0.6233189798|S,-5.5462791746,0.9134651358,-0.3290307887|O,- 6.6093308406,1.0518186539,0.669396661|H,-4.2677166794,3.0101099507,1.2 877794544|H,-4.2781440344,-1.0214682464,0.3561817683||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0789678|RMSD=4.632e-009|RMSF=7.221e-006|Dipol e=1.5535984,-0.4261851,-0.2895201|PG=C01 [X(C8H8O2S1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 7 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:11:24 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-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4695574727,0.2616053567,0.0255249985 C,0,-1.7507176413,-0.2563190074,0.2202837044 C,0,-2.8550439379,0.6060853963,0.3299936358 C,0,-2.6575393931,1.9964011575,0.2205901035 C,0,-1.3686868417,2.5082178754,0.022419701 C,0,-0.2754997277,1.6445254408,-0.0670906735 H,0,-4.4318854932,0.1173104833,1.6859045349 H,0,0.3821863193,-0.4127953766,-0.0532341193 H,0,-1.8922679216,-1.3328286684,0.2953171879 C,0,-4.2063001799,0.0553074985,0.5978383484 C,0,-3.8477008072,2.9118868294,0.2682467486 H,0,-1.2181907192,3.5837711626,-0.0644231185 H,0,0.7255323744,2.045766221,-0.2142149284 H,0,-3.6397894007,3.9234601245,-0.1352978487 O,0,-4.8527445385,2.4141134724,-0.6233189798 S,0,-5.5462791746,0.9134651358,-0.3290307887 O,0,-6.6093308406,1.0518186539,0.669396661 H,0,-4.2677166794,3.0101099507,1.2877794544 H,0,-4.2781440344,-1.0214682464,0.3561817683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8789 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9059 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2985 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9572 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3035 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1292 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5432 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0421 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2068 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7127 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2302 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9373 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8323 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9003 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0483 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0506 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9037 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5085 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4077 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5798 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7564 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.2466 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3205 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9216 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5733 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8281 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9892 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 109.7412 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4169 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7794 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2385 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.558 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2413 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.748 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6728 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1661 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6329 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7059 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.453 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2081 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9765 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2475 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5179 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2581 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8464 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9164 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3701 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8672 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9839 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2108 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2672 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2178 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.5875 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5311 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0182 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8495 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7468 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1209 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9107 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.1218 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8295 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8367 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.6256 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4232 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7613 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5776 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1065 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5546 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -23.8479 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.4485 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 98.6919 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.9086 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -148.6196 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 97.7799 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 63.2321 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.2864 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -60.4201 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6687 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 82.1358 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469557 0.261605 0.025525 2 6 0 -1.750718 -0.256319 0.220284 3 6 0 -2.855044 0.606085 0.329994 4 6 0 -2.657539 1.996401 0.220590 5 6 0 -1.368687 2.508218 0.022420 6 6 0 -0.275500 1.644525 -0.067091 7 1 0 -4.431885 0.117310 1.685905 8 1 0 0.382186 -0.412795 -0.053234 9 1 0 -1.892268 -1.332829 0.295317 10 6 0 -4.206300 0.055307 0.597838 11 6 0 -3.847701 2.911887 0.268247 12 1 0 -1.218191 3.583771 -0.064423 13 1 0 0.725532 2.045766 -0.214215 14 1 0 -3.639789 3.923460 -0.135298 15 8 0 -4.852745 2.414113 -0.623319 16 16 0 -5.546279 0.913465 -0.329031 17 8 0 -6.609331 1.051819 0.669397 18 1 0 -4.267717 3.010110 1.287779 19 1 0 -4.278144 -1.021468 0.356182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395546 0.000000 3 C 2.429385 1.405459 0.000000 4 C 2.799077 2.428389 1.408529 0.000000 5 C 2.419858 2.797814 2.433509 1.400846 0.000000 6 C 1.399537 2.423234 2.808929 2.425013 1.396078 7 H 4.298572 3.078361 2.136311 2.970931 4.226914 8 H 1.089260 2.156056 3.415354 3.888334 3.406406 9 H 2.153860 1.088366 2.165070 3.416869 3.886161 10 C 3.785941 2.503906 1.483574 2.511737 3.794723 11 C 4.300553 3.799627 2.511155 1.502288 2.523666 12 H 3.406659 3.887279 3.420740 2.161643 1.089498 13 H 2.160774 3.408841 3.897354 3.411256 2.157687 14 H 4.846175 4.600607 3.440537 2.192037 2.680614 15 O 4.926116 4.179168 2.858072 2.388638 3.544643 16 S 5.130666 4.009542 2.787749 3.133632 4.485424 17 O 6.223811 5.051638 3.795859 4.087826 5.477593 18 H 4.855263 4.259623 2.948276 2.181552 3.202718 19 H 4.032486 2.644202 2.162136 3.428160 4.586395 6 7 8 9 10 6 C 0.000000 7 H 4.762449 0.000000 8 H 2.159933 5.145960 0.000000 9 H 3.407333 3.238255 2.478123 0.000000 10 C 4.291729 1.112934 4.658028 2.715361 0.000000 11 C 3.805164 3.187583 5.389695 4.673549 2.897804 12 H 2.156235 5.040618 4.305099 4.975615 4.670915 13 H 1.088442 5.824805 2.487635 4.304347 5.379993 14 H 4.064067 4.293130 5.914908 5.555883 3.977566 15 O 4.674701 3.284043 5.976697 4.862910 2.733694 16 S 5.327680 2.436329 6.081261 4.334449 1.841484 17 O 6.403993 2.578345 7.179735 5.298789 2.602443 18 H 4.431511 2.924678 5.927579 5.048649 3.034905 19 H 4.827820 1.757446 4.717710 2.406877 1.105896 11 12 13 14 15 11 C 0.000000 12 H 2.734305 0.000000 13 H 4.679465 2.483134 0.000000 14 H 1.108763 2.446334 4.752683 0.000000 15 O 1.432753 3.858814 5.605374 1.996886 0.000000 16 S 2.689907 5.092436 6.374238 3.568236 1.679149 17 O 3.353711 6.001139 7.454456 4.208567 2.571489 18 H 1.107027 3.384841 5.302686 1.803788 2.085609 19 H 3.957815 5.545129 5.896614 5.010126 3.618399 16 17 18 19 16 S 0.000000 17 O 1.464950 0.000000 18 H 2.940190 3.114556 0.000000 19 H 2.412810 3.135451 4.137826 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 2.997905 -0.931297 -0.162570 2 6 0 1.724835 -1.489871 -0.040775 3 6 0 0.605292 -0.665191 0.163774 4 6 0 0.779442 0.731246 0.223701 5 6 0 2.060327 1.284294 0.097841 6 6 0 3.168649 0.455723 -0.086891 7 1 0 -0.969985 -1.339370 1.439631 8 1 0 3.861514 -1.577238 -0.315631 9 1 0 1.601416 -2.569769 -0.096700 10 6 0 -0.737681 -1.266319 0.353666 11 6 0 -0.426510 1.614669 0.372406 12 1 0 2.192768 2.364811 0.141993 13 1 0 4.163393 0.888143 -0.177456 14 1 0 -0.233907 2.670720 0.094887 15 8 0 -1.418175 1.211313 -0.579794 16 16 0 -2.087346 -0.325032 -0.473042 17 8 0 -3.157824 -0.325276 0.527035 18 1 0 -0.853476 1.582619 1.393278 19 1 0 -0.789745 -2.307239 -0.016171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254874 0.6885772 0.5673204 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 341.1012112190 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-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) = -0.789677973096E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16076 -1.11126 -1.07101 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23362 0.26550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904315 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100463 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166724 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 0.790849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854124 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846412 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611913 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020717 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558805 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779664 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703569 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861611 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 0.811365 Mulliken charges: 1 1 C -0.111172 2 C -0.207547 3 C 0.095685 4 C -0.100463 5 C -0.125094 6 C -0.166724 7 H 0.209151 8 H 0.145876 9 H 0.153588 10 C -0.611913 11 C -0.020717 12 H 0.148905 13 H 0.150859 14 H 0.154579 15 O -0.558805 16 S 1.220336 17 O -0.703569 18 H 0.138389 19 H 0.188635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034704 2 C -0.053959 3 C 0.095685 4 C -0.100463 5 C 0.023811 6 C -0.015865 10 C -0.214128 11 C 0.272252 15 O -0.558805 16 S 1.220336 17 O -0.703569 APT charges: 1 1 C -0.104381 2 C -0.271580 3 C 0.210328 4 C -0.146045 5 C -0.105653 6 C -0.263741 7 H 0.207793 8 H 0.181976 9 H 0.180910 10 C -0.820938 11 C 0.101586 12 H 0.173436 13 H 0.194150 14 H 0.129587 15 O -0.760361 16 S 1.587631 17 O -0.817162 18 H 0.108376 19 H 0.214065 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077595 2 C -0.090670 3 C 0.210328 4 C -0.146045 5 C 0.067783 6 C -0.069590 10 C -0.399080 11 C 0.339548 15 O -0.760361 16 S 1.587631 17 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9218 Z= -0.8321 Tot= 4.1603 N-N= 3.411012112190D+02 E-N=-6.104198725955D+02 KE=-3.436854684612D+01 Exact polarizability: 142.016 3.486 102.853 -8.204 -0.301 38.574 Approx polarizability: 106.390 5.829 95.493 -10.286 -0.277 30.852 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 --- -1.5271 -0.9365 -0.1163 0.3364 0.8056 0.9833 Low frequencies --- 46.1312 115.6933 147.1096 Diagonal vibrational polarizability: 36.8031737 35.4128757 54.1927509 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1312 115.6933 147.1096 Red. masses -- 5.4280 4.9256 3.6107 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5087 3.4727 5.3335 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 16 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6879 270.8220 296.5014 Red. masses -- 3.9003 4.8828 5.1620 Frc consts -- 0.1287 0.2110 0.2674 IR Inten -- 13.4690 3.1953 19.9551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 0.09 0.06 -0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 0.12 0.03 0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 0.05 -0.03 0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 0.08 -0.03 0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 0.08 0.00 0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 0.09 0.06 -0.09 0.08 -0.02 -0.03 7 1 -0.15 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 15 8 0.04 0.02 -0.07 0.03 -0.10 0.04 0.21 -0.13 -0.16 16 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 17 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 0.07 0.04 -0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1152 351.3890 431.1115 Red. masses -- 3.8776 4.5257 3.4628 Frc consts -- 0.2658 0.3292 0.3792 IR Inten -- 7.5931 13.1057 39.4266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 2 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 4 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 5 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 7 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 8 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 6 0.03 -0.08 -0.09 0.03 0.12 -0.05 -0.10 0.02 0.00 11 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 12 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 13 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 14 1 -0.13 0.10 -0.01 -0.23 -0.01 0.12 0.20 -0.08 -0.41 15 8 0.08 -0.11 0.07 -0.19 0.00 0.09 0.03 -0.10 0.15 16 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 17 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 18 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 19 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 10 11 12 A A A Frequencies -- 445.6690 468.6424 558.3013 Red. masses -- 3.0377 3.5962 4.0351 Frc consts -- 0.3555 0.4653 0.7410 IR Inten -- 9.9175 0.2469 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 16 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.03 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4887 643.4170 692.1913 Red. masses -- 5.4967 7.7076 4.5219 Frc consts -- 1.0838 1.8800 1.2765 IR Inten -- 5.6295 72.1993 23.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 15 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 16 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 17 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8333 798.4178 830.9935 Red. masses -- 4.7993 1.2224 5.2356 Frc consts -- 1.5603 0.4591 2.1302 IR Inten -- 26.7265 50.0209 8.1573 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 16 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7761 881.3009 902.3405 Red. masses -- 1.7939 2.9491 1.4703 Frc consts -- 0.7868 1.3495 0.7053 IR Inten -- 82.8031 5.0155 11.7086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 16 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1288 971.5948 984.8598 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7925 6.7424 0.6971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.37 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.24 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1785 1068.0097 1084.6933 Red. masses -- 1.8435 6.4825 2.4125 Frc consts -- 1.1934 4.3566 1.6724 IR Inten -- 78.7670 151.3279 78.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.09 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.12 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 16 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0183 1131.3963 1150.4895 Red. masses -- 2.5052 1.3019 1.4232 Frc consts -- 1.7991 0.9819 1.1099 IR Inten -- 7.1179 20.6371 8.4042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.08 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8508 1199.9546 1236.7750 Red. masses -- 1.4209 1.1320 1.2292 Frc consts -- 1.1204 0.9604 1.1078 IR Inten -- 9.0901 54.9148 25.8208 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9306 1265.1682 1268.5932 Red. masses -- 1.2916 1.2149 1.1296 Frc consts -- 1.1813 1.1457 1.0711 IR Inten -- 29.8830 18.1423 26.1539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.18 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.28 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.39 -0.03 -0.47 -0.45 0.17 0.48 15 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8654 1294.1283 1354.1255 Red. masses -- 1.8494 1.5700 4.1433 Frc consts -- 1.7654 1.5492 4.4763 IR Inten -- 24.5823 39.6128 5.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.03 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.09 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 14 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -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 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1955 1532.3092 1638.7784 Red. masses -- 4.9349 5.0441 10.4075 Frc consts -- 6.4568 6.9779 16.4679 IR Inten -- 14.7271 38.8932 4.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.02 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.05 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 8 -0.01 0.00 0.00 0.01 0.00 0.01 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 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9279 2652.9779 2655.3500 Red. masses -- 10.9557 1.0843 1.0856 Frc consts -- 17.5720 4.4962 4.5100 IR Inten -- 16.7977 67.3703 88.0861 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 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 0.02 -0.07 0.02 0.13 -0.01 -0.31 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2719.9939 2734.2747 2747.4208 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5049 89.7857 13.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 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 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.0967 2757.7798 2766.7485 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7346 213.3261 135.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 744.073642620.971653181.16735 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42549 0.68858 0.56732 Zero-point vibrational energy 356047.8 (Joules/Mol) 85.09747 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.37 166.46 211.66 340.54 389.65 (Kelvin) 426.60 490.79 505.57 620.27 641.22 674.27 803.27 832.32 925.73 995.91 1068.77 1148.74 1195.61 1241.34 1267.99 1298.27 1365.58 1397.91 1416.99 1508.09 1536.63 1560.63 1588.43 1627.82 1655.30 1664.45 1726.46 1779.44 1792.61 1820.29 1825.22 1831.37 1861.96 1948.28 2144.06 2204.65 2357.83 2373.88 3817.04 3820.45 3913.46 3934.01 3952.92 3959.65 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100422 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644289D-46 -46.190919 -106.358522 Total V=0 0.153421D+17 16.185885 37.269377 Vib (Bot) 0.844088D-60 -60.073612 -138.324604 Vib (Bot) 1 0.448282D+01 0.651551 1.500252 Vib (Bot) 2 0.176810D+01 0.247508 0.569908 Vib (Bot) 3 0.137949D+01 0.139719 0.321716 Vib (Bot) 4 0.829679D+00 -0.081090 -0.186716 Vib (Bot) 5 0.713312D+00 -0.146721 -0.337837 Vib (Bot) 6 0.642660D+00 -0.192019 -0.442140 Vib (Bot) 7 0.543963D+00 -0.264431 -0.608874 Vib (Bot) 8 0.524584D+00 -0.280185 -0.645150 Vib (Bot) 9 0.403811D+00 -0.393822 -0.906808 Vib (Bot) 10 0.386135D+00 -0.413260 -0.951567 Vib (Bot) 11 0.360332D+00 -0.443297 -1.020728 Vib (Bot) 12 0.278845D+00 -0.554637 -1.277100 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332515 Vib (V=0) 0.200998D+03 2.303192 5.303296 Vib (V=0) 1 0.501062D+01 0.699891 1.611559 Vib (V=0) 2 0.233744D+01 0.368741 0.849057 Vib (V=0) 3 0.196731D+01 0.293873 0.676667 Vib (V=0) 4 0.146869D+01 0.166931 0.384373 Vib (V=0) 5 0.137110D+01 0.137069 0.315613 Vib (V=0) 6 0.131426D+01 0.118680 0.273270 Vib (V=0) 7 0.123885D+01 0.093018 0.214182 Vib (V=0) 8 0.122470D+01 0.088029 0.202695 Vib (V=0) 9 0.114270D+01 0.057932 0.133394 Vib (V=0) 10 0.113174D+01 0.053748 0.123760 Vib (V=0) 11 0.111631D+01 0.047785 0.110030 Vib (V=0) 12 0.107250D+01 0.030397 0.069991 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891618D+06 5.950179 13.700793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010340 0.000015915 0.000002587 2 6 -0.000014172 -0.000003192 -0.000005680 3 6 0.000015234 -0.000006332 -0.000001863 4 6 -0.000004842 0.000015613 0.000002116 5 6 -0.000011929 0.000001312 -0.000006079 6 6 0.000008579 -0.000014450 0.000002185 7 1 0.000001424 -0.000004389 -0.000001193 8 1 -0.000000721 -0.000002594 0.000002942 9 1 0.000001729 -0.000001656 0.000002808 10 6 -0.000014112 -0.000002429 -0.000004236 11 6 0.000020751 -0.000000567 0.000005056 12 1 0.000004291 -0.000000257 0.000000961 13 1 -0.000003568 0.000001830 -0.000002362 14 1 -0.000004029 0.000000244 -0.000001526 15 8 -0.000013521 0.000002100 -0.000007534 16 16 0.000013261 -0.000004951 0.000001712 17 8 -0.000004289 0.000004976 0.000002352 18 1 -0.000004621 -0.000002072 0.000004979 19 1 0.000000198 0.000000899 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020751 RMS 0.000007221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010579 RMS 0.000003286 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04166 0.04468 Eigenvalues --- 0.06089 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19370 0.21233 0.24581 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38442 0.40296 Eigenvalues --- 0.48163 0.49200 0.52694 0.53112 0.53613 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 71.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024960 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00001 0.00000 0.00004 0.00004 2.63724 R2 2.64474 -0.00001 0.00000 -0.00005 -0.00005 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65593 0.00000 0.00000 -0.00003 -0.00003 2.65590 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66173 0.00001 0.00000 0.00004 0.00004 2.66178 R7 2.80355 0.00001 0.00000 0.00004 0.00004 2.80359 R8 2.64721 0.00000 0.00000 -0.00003 -0.00003 2.64719 R9 2.83891 0.00000 0.00000 -0.00003 -0.00003 2.83888 R10 2.63821 0.00001 0.00000 0.00004 0.00004 2.63825 R11 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47990 0.00000 0.00000 -0.00005 -0.00005 3.47985 R15 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 R17 2.70751 0.00001 0.00000 0.00004 0.00004 2.70755 R18 2.09198 0.00001 0.00000 0.00003 0.00003 2.09201 R19 3.17313 0.00000 0.00000 0.00000 0.00000 3.17314 R20 2.76835 0.00001 0.00000 0.00002 0.00002 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09228 0.00000 0.00000 -0.00004 -0.00004 2.09224 A3 2.09275 0.00000 0.00000 0.00005 0.00005 2.09280 A4 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A5 2.08990 0.00000 0.00000 -0.00003 -0.00003 2.08987 A6 2.09365 0.00000 0.00000 0.00003 0.00003 2.09368 A7 2.08224 0.00000 0.00000 0.00002 0.00002 2.08226 A8 2.09665 0.00000 0.00000 -0.00005 -0.00005 2.09660 A9 2.10388 0.00000 0.00000 0.00003 0.00003 2.10391 A10 2.09513 0.00000 0.00000 -0.00003 -0.00003 2.09510 A11 2.08055 0.00000 0.00000 0.00002 0.00002 2.08057 A12 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A13 2.09841 0.00000 0.00000 0.00002 0.00002 2.09843 A14 2.09330 0.00000 0.00000 0.00004 0.00004 2.09334 A15 2.09147 -0.00001 0.00000 -0.00006 -0.00006 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09524 0.00000 0.00000 0.00005 0.00005 2.09528 A18 2.09528 0.00000 0.00000 -0.00005 -0.00005 2.09523 A19 1.91818 0.00000 0.00000 -0.00002 -0.00002 1.91816 A20 1.98110 0.00000 0.00000 0.00008 0.00008 1.98117 A21 1.96188 0.00000 0.00000 -0.00004 -0.00004 1.96184 A22 1.89508 0.00000 0.00000 0.00003 0.00003 1.89511 A23 1.82834 0.00000 0.00000 -0.00005 -0.00005 1.82830 A24 1.87181 0.00000 0.00000 -0.00001 -0.00001 1.87180 A25 1.97782 0.00000 0.00000 0.00006 0.00006 1.97787 A26 1.90104 0.00000 0.00000 0.00001 0.00001 1.90105 A27 1.96478 0.00000 0.00000 -0.00001 -0.00001 1.96476 A28 1.79469 0.00000 0.00000 -0.00003 -0.00003 1.79466 A29 1.90222 0.00000 0.00000 0.00001 0.00001 1.90223 A30 1.91535 0.00000 0.00000 -0.00005 -0.00005 1.91530 A31 2.08422 0.00000 0.00000 -0.00008 -0.00008 2.08414 A32 1.77639 0.00001 0.00000 0.00007 0.00007 1.77646 A33 1.80185 0.00000 0.00000 0.00003 0.00003 1.80188 A34 1.91215 0.00000 0.00000 -0.00010 -0.00010 1.91205 D1 -0.00421 0.00000 0.00000 -0.00015 -0.00015 -0.00436 D2 -3.13719 0.00000 0.00000 -0.00004 -0.00004 -3.13724 D3 3.13588 0.00000 0.00000 -0.00014 -0.00014 3.13574 D4 0.00290 0.00000 0.00000 -0.00004 -0.00004 0.00286 D5 -0.01105 0.00000 0.00000 0.00017 0.00017 -0.01087 D6 3.13646 0.00000 0.00000 0.00019 0.00019 3.13665 D7 3.13205 0.00000 0.00000 0.00017 0.00017 3.13221 D8 -0.00363 0.00000 0.00000 0.00018 0.00018 -0.00345 D9 0.01704 0.00000 0.00000 -0.00004 -0.00004 0.01700 D10 -3.09355 0.00000 0.00000 -0.00001 -0.00001 -3.09356 D11 -3.13318 0.00000 0.00000 -0.00015 -0.00015 -3.13333 D12 0.03941 0.00000 0.00000 -0.00012 -0.00012 0.03930 D13 -0.01477 0.00000 0.00000 0.00021 0.00021 -0.01456 D14 3.08777 0.00000 0.00000 0.00028 0.00028 3.08805 D15 3.09569 0.00000 0.00000 0.00018 0.00018 3.09587 D16 -0.08495 0.00000 0.00000 0.00024 0.00024 -0.08471 D17 1.69269 0.00000 0.00000 -0.00051 -0.00051 1.69218 D18 -2.46459 0.00000 0.00000 -0.00043 -0.00043 -2.46502 D19 -0.33628 0.00000 0.00000 -0.00041 -0.00041 -0.33669 D20 -1.41752 0.00000 0.00000 -0.00048 -0.00048 -1.41800 D21 0.70838 0.00000 0.00000 -0.00040 -0.00040 0.70799 D22 2.83670 0.00000 0.00000 -0.00038 -0.00038 2.83632 D23 -0.00032 0.00000 0.00000 -0.00019 -0.00019 -0.00051 D24 3.13897 0.00000 0.00000 -0.00010 -0.00010 3.13886 D25 -3.10227 0.00000 0.00000 -0.00026 -0.00026 -3.10252 D26 0.03702 0.00000 0.00000 -0.00017 -0.00017 0.03685 D27 -2.82587 0.00000 0.00000 -0.00009 -0.00009 -2.82597 D28 -0.83988 0.00000 0.00000 -0.00009 -0.00009 -0.83997 D29 1.28857 0.00000 0.00000 -0.00015 -0.00015 1.28842 D30 0.27640 0.00000 0.00000 -0.00003 -0.00003 0.27637 D31 2.26239 0.00000 0.00000 -0.00003 -0.00003 2.26237 D32 -1.89234 0.00000 0.00000 -0.00008 -0.00008 -1.89243 D33 0.01329 0.00000 0.00000 0.00000 0.00000 0.01328 D34 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D35 -3.12600 0.00000 0.00000 -0.00009 -0.00009 -3.12609 D36 0.00968 0.00000 0.00000 -0.00011 -0.00011 0.00957 D37 -0.41622 0.00000 0.00000 0.00035 0.00035 -0.41587 D38 -2.39893 0.00000 0.00000 0.00043 0.00043 -2.39850 D39 1.72250 0.00000 0.00000 0.00040 0.00040 1.72290 D40 -0.26020 0.00000 0.00000 0.00048 0.00048 -0.25973 D41 -2.59390 0.00000 0.00000 0.00036 0.00036 -2.59355 D42 1.70658 0.00000 0.00000 0.00043 0.00043 1.70701 D43 1.10361 0.00000 0.00000 0.00008 0.00008 1.10369 D44 -3.07678 0.00000 0.00000 0.00014 0.00014 -3.07664 D45 -1.05453 0.00000 0.00000 0.00012 0.00012 -1.05441 D46 -0.46546 0.00000 0.00000 -0.00021 -0.00021 -0.46567 D47 1.43354 0.00001 0.00000 -0.00018 -0.00018 1.43336 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001116 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-9.020747D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8789 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2985 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7425 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3035 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1292 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5432 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0421 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7127 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2302 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9373 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8323 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0506 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9037 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5085 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4077 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5798 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7564 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2466 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3205 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9216 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5733 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8281 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9892 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.7412 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4169 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7794 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2385 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.558 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2413 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.748 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6728 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1661 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6329 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7059 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.453 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2081 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2475 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5179 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2581 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8464 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9164 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3701 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8672 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9839 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2108 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2672 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2178 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.5875 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5311 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0182 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8495 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7468 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1209 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9107 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.1218 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8295 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8367 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6256 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4232 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7613 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5776 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1065 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5546 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8479 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.4485 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.6919 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.9086 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.6196 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.7799 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.2321 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.2864 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.4201 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6687 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:11:51 2018.