Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9684. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.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 -3.47267 -2.87781 0. C -2.09987 -2.87781 0. C -1.37793 -1.65269 0. C -2.0958 -0.42883 0.00037 C -3.51722 -0.4582 0.00052 C -4.18872 -1.65617 0.00023 H 0.59114 -2.57766 -0.00024 H -4.0334 -3.82416 -0.00008 H -1.53508 -3.82214 -0.00023 C -0.10599 -1.79828 -0.13434 C -1.16779 0.90306 0.02621 H -4.06446 0.49626 0.00061 H -5.28836 -1.68254 0.00034 S 1.22277 -0.04503 -0.09276 H -1.92194 1.71439 0.00074 H -1.15084 0.61372 -1.06132 H -0.56858 -2.04441 -1.0164 O 0.59429 1.823 0.24707 O 3.11468 0.24365 -0.16771 Add virtual bond connecting atoms O18 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.2873 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.6235 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.0542 estimate D2E/DX2 ! ! R14 R(10,17) 1.026 estimate D2E/DX2 ! ! R15 R(11,15) 1.108 estimate D2E/DX2 ! ! R16 R(11,16) 1.1255 estimate D2E/DX2 ! ! R17 R(11,18) 2.0 estimate D2E/DX2 ! ! R18 R(14,18) 2.0 estimate D2E/DX2 ! ! R19 R(14,19) 1.9153 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 113.841 estimate D2E/DX2 ! ! A9 A(4,3,10) 126.6912 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 114.7354 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.0458 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 136.3635 estimate D2E/DX2 ! ! A20 A(3,10,17) 70.8127 estimate D2E/DX2 ! ! A21 A(7,10,17) 103.3066 estimate D2E/DX2 ! ! A22 A(4,11,15) 102.1983 estimate D2E/DX2 ! ! A23 A(4,11,16) 77.4279 estimate D2E/DX2 ! ! A24 A(4,11,18) 151.9714 estimate D2E/DX2 ! ! A25 A(15,11,16) 100.1531 estimate D2E/DX2 ! ! A26 A(15,11,18) 105.3907 estimate D2E/DX2 ! ! A27 A(16,11,18) 102.2209 estimate D2E/DX2 ! ! A28 A(18,14,19) 100.1528 estimate D2E/DX2 ! ! A29 A(11,18,14) 80.1235 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -173.4485 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 6.538 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.9944 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 172.5319 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -8.4642 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -19.8388 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 69.4845 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 167.2848 estimate D2E/DX2 ! ! D20 D(4,3,10,17) -103.3919 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.8851 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.1311 estimate D2E/DX2 ! ! D25 D(3,4,11,15) 178.8585 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 81.009 estimate D2E/DX2 ! ! D27 D(3,4,11,18) -11.4331 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -2.2168 estimate D2E/DX2 ! ! D29 D(5,4,11,16) -100.0663 estimate D2E/DX2 ! ! D30 D(5,4,11,18) 167.4917 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D35 D(4,11,18,14) 18.927 estimate D2E/DX2 ! ! D36 D(15,11,18,14) -171.508 estimate D2E/DX2 ! ! D37 D(16,11,18,14) -67.2258 estimate D2E/DX2 ! ! D38 D(19,14,18,11) 174.6549 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472669 -2.877813 0.000000 2 6 0 -2.099868 -2.877813 0.000000 3 6 0 -1.377930 -1.652692 0.000000 4 6 0 -2.095800 -0.428826 0.000370 5 6 0 -3.517216 -0.458199 0.000524 6 6 0 -4.188721 -1.656174 0.000234 7 1 0 0.591143 -2.577657 -0.000243 8 1 0 -4.033400 -3.824159 -0.000080 9 1 0 -1.535079 -3.822135 -0.000228 10 6 0 -0.105990 -1.798283 -0.134341 11 6 0 -1.167791 0.903060 0.026212 12 1 0 -4.064457 0.496257 0.000606 13 1 0 -5.288358 -1.682541 0.000336 14 16 0 1.222768 -0.045029 -0.092761 15 1 0 -1.921937 1.714389 0.000738 16 1 0 -1.150839 0.613724 -1.061322 17 1 0 -0.568577 -2.044410 -1.016395 18 8 0 0.594291 1.823000 0.247070 19 8 0 3.114677 0.243653 -0.167714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.074882 2.707699 2.175502 3.440514 4.622847 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.538073 2.271339 1.287274 2.419277 3.667488 11 C 4.428109 3.894157 2.564511 1.623512 2.715416 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 S 5.484560 4.367285 3.058891 3.341985 4.758871 15 H 4.846967 4.595648 3.410745 2.150256 2.695376 16 H 4.325290 3.770663 2.512891 1.762684 2.806471 17 H 3.187690 2.018037 1.357039 2.444654 3.499237 18 O 6.220840 5.423761 4.003890 3.516841 4.708412 19 O 7.291420 6.079733 4.879320 5.256381 6.671049 6 7 8 9 10 6 C 0.000000 7 H 4.867877 0.000000 8 H 2.173542 4.789589 0.000000 9 H 3.425376 2.463645 2.498322 0.000000 10 C 4.087419 1.054231 4.421171 2.481181 0.000000 11 C 3.959340 3.899993 5.528020 4.739522 2.906966 12 H 2.156015 5.578849 4.320528 5.004624 4.577399 13 H 1.099953 5.947249 2.482226 4.320297 5.185409 14 S 5.647003 2.611842 6.474389 4.677693 2.200278 15 H 4.061897 4.973654 5.927376 5.550024 3.956611 16 H 3.938028 3.787520 5.397240 4.577162 2.787253 17 H 3.780172 1.631524 4.025593 2.264294 1.025955 18 O 5.919694 4.407603 7.305273 6.038454 3.708039 19 O 7.548322 3.788939 8.226190 6.178909 3.813569 11 12 13 14 15 11 C 0.000000 12 H 2.925204 0.000000 13 H 4.864676 2.499019 0.000000 14 S 2.574451 5.315680 6.714527 0.000000 15 H 1.107989 2.464596 4.782460 3.604644 0.000000 16 H 1.125492 3.103330 4.849641 2.646899 1.712900 17 H 3.183342 4.439646 4.841593 2.838933 4.122464 18 O 2.000000 4.850250 6.852390 2.000000 2.530589 19 O 4.337275 7.185548 8.622613 1.915274 5.249659 16 17 18 19 16 H 0.000000 17 H 2.721530 0.000000 18 O 2.493936 4.231485 0.000000 19 O 4.373799 4.418354 3.003120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287192 -0.865749 -0.059402 2 6 0 2.046639 -1.452233 -0.099995 3 6 0 0.869696 -0.654809 -0.067809 4 6 0 0.994398 0.756612 0.006528 5 6 0 2.291461 1.337360 0.047121 6 6 0 3.411204 0.542877 0.014919 7 1 0 -0.513653 -2.330957 -0.166209 8 1 0 4.199095 -1.480414 -0.084094 9 1 0 1.940581 -2.545919 -0.157732 10 6 0 -0.218454 -1.336624 0.022373 11 6 0 -0.414269 1.563719 0.011481 12 1 0 2.377321 2.432688 0.104928 13 1 0 4.416198 0.988866 0.046181 14 16 0 -2.169552 -0.319559 0.018172 15 1 0 -0.080359 2.616915 0.094672 16 1 0 -0.314430 1.238596 1.084356 17 1 0 0.297877 -1.407162 0.906122 18 8 0 -2.398715 1.652824 -0.220975 19 8 0 -4.003410 -0.871146 0.049692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3400945 0.5293678 0.4340444 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 323.5045498640 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) = 0.502324759853 A.U. after 30 cycles NFock= 29 Conv=0.84D-08 -V/T= 1.0152 ********************************************************************** 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 -- -1.18021 -1.06302 -0.99882 -0.95199 -0.92669 Alpha occ. eigenvalues -- -0.90652 -0.86193 -0.80905 -0.79326 -0.71778 Alpha occ. eigenvalues -- -0.63753 -0.59842 -0.59487 -0.57697 -0.53964 Alpha occ. eigenvalues -- -0.53784 -0.52130 -0.50471 -0.49485 -0.46510 Alpha occ. eigenvalues -- -0.46307 -0.45046 -0.43878 -0.42616 -0.38085 Alpha occ. eigenvalues -- -0.37483 -0.36899 -0.32915 -0.32430 Alpha virt. eigenvalues -- -0.13135 -0.06881 -0.04840 -0.01687 -0.00334 Alpha virt. eigenvalues -- 0.00447 0.04566 0.07850 0.08187 0.08469 Alpha virt. eigenvalues -- 0.08659 0.09491 0.09914 0.13417 0.14286 Alpha virt. eigenvalues -- 0.15698 0.15933 0.16355 0.16606 0.17920 Alpha virt. eigenvalues -- 0.18285 0.18625 0.19876 0.20035 0.20786 Alpha virt. eigenvalues -- 0.21460 0.21714 0.23458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.013096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.354609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.712000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.034852 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265099 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.785444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860113 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829561 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.829910 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.061792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.837853 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.942014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844479 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.740244 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.465114 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.486498 Mulliken charges: 1 1 C -0.013096 2 C -0.354609 3 C 0.288000 4 C -0.244659 5 C -0.034852 6 C -0.265099 7 H 0.214556 8 H 0.139887 9 H 0.170439 10 C -0.829910 11 C -0.061792 12 H 0.143109 13 H 0.162147 14 S 1.057986 15 H 0.164229 16 H 0.155521 17 H 0.259756 18 O -0.465114 19 O -0.486498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126790 2 C -0.184170 3 C 0.288000 4 C -0.244659 5 C 0.108257 6 C -0.102952 10 C -0.355598 11 C 0.257958 14 S 1.057986 18 O -0.465114 19 O -0.486498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3091 Y= -0.3307 Z= 1.6182 Tot= 5.5601 N-N= 3.235045498640D+02 E-N=-5.763954470128D+02 KE=-3.313484991368D+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 -0.009817494 -0.003491765 0.000781394 2 6 -0.033314413 -0.027463255 0.009073607 3 6 -0.220175843 0.050001851 0.109574362 4 6 0.032145204 0.006423263 0.055191686 5 6 0.022127744 0.026566950 0.004961534 6 6 -0.009280643 -0.009447886 -0.003107917 7 1 0.008454847 -0.010194159 0.021062642 8 1 0.002156378 0.003964011 0.000474091 9 1 -0.004968141 0.002649052 0.001968707 10 6 0.243019253 0.047550678 0.020789128 11 6 -0.030572757 0.006479083 -0.066689233 12 1 0.002109858 -0.004268774 0.000831342 13 1 0.005950875 0.000617312 -0.000244301 14 16 0.112697963 0.090333992 -0.019709636 15 1 0.026084471 0.009626988 0.022807242 16 1 0.037440378 0.032731701 -0.013865414 17 1 0.057404022 -0.022678829 -0.151732352 18 8 -0.068426089 -0.165886093 -0.009217523 19 8 -0.173035613 -0.033514120 0.017050640 ------------------------------------------------------------------- Cartesian Forces: Max 0.243019253 RMS 0.066774911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.315005892 RMS 0.067896693 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.01089 0.01190 Eigenvalues --- 0.01823 0.01993 0.02025 0.02130 0.02159 Eigenvalues --- 0.02212 0.02277 0.02440 0.03580 0.06359 Eigenvalues --- 0.06443 0.08864 0.15056 0.15073 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18795 0.21763 0.22000 0.22238 Eigenvalues --- 0.22461 0.24429 0.24798 0.24996 0.25000 Eigenvalues --- 0.25000 0.31013 0.32814 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.39296 0.39666 0.39915 Eigenvalues --- 0.42308 0.42879 0.43401 0.48496 0.49814 Eigenvalues --- 0.70855 RFO step: Lambda=-5.05103504D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.22747562 RMS(Int)= 0.01259051 Iteration 2 RMS(Cart)= 0.01645162 RMS(Int)= 0.00035137 Iteration 3 RMS(Cart)= 0.00010639 RMS(Int)= 0.00034942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01696 0.00000 0.00661 0.00659 2.60081 R2 2.67590 0.01155 0.00000 0.00485 0.00482 2.68073 R3 2.07869 -0.00451 0.00000 -0.00201 -0.00201 2.07668 R4 2.68721 0.04218 0.00000 0.01720 0.01720 2.70442 R5 2.07933 -0.00482 0.00000 -0.00215 -0.00215 2.07718 R6 2.68127 -0.02471 0.00000 -0.01018 -0.01015 2.67112 R7 2.43260 0.31501 0.00000 0.09741 0.09741 2.53000 R8 2.68666 -0.03032 0.00000 -0.01261 -0.01258 2.67408 R9 3.06799 -0.10528 0.00000 -0.05431 -0.05431 3.01368 R10 2.59524 0.01171 0.00000 0.00425 0.00425 2.59949 R11 2.07909 -0.00475 0.00000 -0.00212 -0.00212 2.07697 R12 2.07861 -0.00596 0.00000 -0.00266 -0.00266 2.07595 R13 1.99221 0.01581 0.00000 0.00661 0.00661 1.99881 R14 1.93877 0.11001 0.00000 0.04396 0.04396 1.98274 R15 2.09380 -0.01123 0.00000 -0.00506 -0.00506 2.08874 R16 2.12687 0.00555 0.00000 0.00255 0.00255 2.12943 R17 3.77945 -0.16492 0.00000 -0.10424 -0.10424 3.67521 R18 3.77945 -0.07158 0.00000 -0.04096 -0.04096 3.73849 R19 3.61934 -0.17664 0.00000 -0.09565 -0.09565 3.52369 A1 2.10096 0.00683 0.00000 0.00434 0.00428 2.10524 A2 2.10570 -0.00324 0.00000 -0.00207 -0.00204 2.10366 A3 2.07652 -0.00359 0.00000 -0.00226 -0.00224 2.07429 A4 2.10330 -0.00984 0.00000 -0.00443 -0.00445 2.09885 A5 2.10981 0.00190 0.00000 0.00051 0.00052 2.11033 A6 2.07008 0.00794 0.00000 0.00392 0.00393 2.07401 A7 2.07862 -0.02872 0.00000 -0.01427 -0.01423 2.06439 A8 1.98690 0.09853 0.00000 0.04920 0.04919 2.03609 A9 2.21118 -0.06878 0.00000 -0.03417 -0.03421 2.17697 A10 2.08061 0.05455 0.00000 0.02647 0.02653 2.10714 A11 2.00251 -0.13129 0.00000 -0.06494 -0.06497 1.93754 A12 2.19991 0.07671 0.00000 0.03845 0.03842 2.23833 A13 2.10235 -0.02295 0.00000 -0.01239 -0.01237 2.08999 A14 2.07073 0.01178 0.00000 0.00636 0.00635 2.07708 A15 2.11010 0.01117 0.00000 0.00602 0.00601 2.11611 A16 2.10053 0.00012 0.00000 0.00027 0.00023 2.10077 A17 2.07699 0.00043 0.00000 0.00014 0.00016 2.07715 A18 2.10566 -0.00055 0.00000 -0.00041 -0.00040 2.10527 A19 2.37999 0.00466 0.00000 0.00178 0.00178 2.38178 A20 1.23592 0.17998 0.00000 0.10403 0.10401 1.33992 A21 1.80304 -0.06871 0.00000 -0.03526 -0.03528 1.76776 A22 1.78370 0.13701 0.00000 0.07200 0.07205 1.85575 A23 1.35137 0.06412 0.00000 0.03647 0.03651 1.38789 A24 2.65240 -0.22704 0.00000 -0.11779 -0.11814 2.53426 A25 1.74800 0.01386 0.00000 0.00819 0.00710 1.75511 A26 1.83941 0.08479 0.00000 0.04270 0.04267 1.88208 A27 1.78409 -0.06032 0.00000 -0.03271 -0.03147 1.75262 A28 1.74800 0.01901 0.00000 0.00945 0.00945 1.75744 A29 1.39842 -0.17016 0.00000 -0.08457 -0.08457 1.31385 D1 -0.00019 -0.00124 0.00000 -0.00106 -0.00109 -0.00128 D2 -3.14154 -0.00317 0.00000 -0.00270 -0.00273 3.13891 D3 3.14151 0.00040 0.00000 0.00033 0.00032 -3.14136 D4 0.00016 -0.00153 0.00000 -0.00131 -0.00133 -0.00117 D5 -0.00005 0.00004 0.00000 0.00018 0.00018 0.00013 D6 -3.14148 0.00118 0.00000 0.00094 0.00094 -3.14054 D7 3.14144 -0.00157 0.00000 -0.00119 -0.00121 3.14023 D8 0.00001 -0.00043 0.00000 -0.00043 -0.00044 -0.00043 D9 0.00030 -0.00023 0.00000 -0.00017 -0.00013 0.00017 D10 -3.02725 -0.00475 0.00000 -0.00460 -0.00472 -3.03197 D11 -3.14153 0.00166 0.00000 0.00143 0.00148 -3.14005 D12 0.11411 -0.00287 0.00000 -0.00300 -0.00311 0.11100 D13 -0.00017 0.00282 0.00000 0.00223 0.00225 0.00208 D14 3.12404 0.00150 0.00000 0.00118 0.00123 3.12528 D15 3.01125 0.02040 0.00000 0.01347 0.01335 3.02460 D16 -0.14773 0.01908 0.00000 0.01242 0.01234 -0.13539 D17 -0.34625 -0.03088 0.00000 -0.01971 -0.01973 -0.36598 D18 1.21273 0.05435 0.00000 0.03653 0.03654 1.24927 D19 2.91967 -0.04023 0.00000 -0.02673 -0.02674 2.89293 D20 -1.80453 0.04501 0.00000 0.02951 0.02953 -1.77500 D21 -0.00007 -0.00404 0.00000 -0.00313 -0.00317 -0.00324 D22 -3.14138 -0.00233 0.00000 -0.00166 -0.00168 3.14012 D23 -3.12213 -0.00029 0.00000 -0.00082 -0.00083 -3.12297 D24 0.01974 0.00142 0.00000 0.00065 0.00066 0.02040 D25 3.12167 0.01807 0.00000 0.01361 0.01444 3.13611 D26 1.41387 0.01837 0.00000 0.01231 0.01096 1.42483 D27 -0.19954 -0.00542 0.00000 -0.00301 -0.00251 -0.20205 D28 -0.03869 0.01617 0.00000 0.01223 0.01307 -0.02562 D29 -1.74649 0.01647 0.00000 0.01092 0.00959 -1.73690 D30 2.92328 -0.00732 0.00000 -0.00440 -0.00388 2.91940 D31 0.00018 0.00262 0.00000 0.00194 0.00194 0.00212 D32 -3.14158 0.00146 0.00000 0.00116 0.00116 -3.14042 D33 3.14149 0.00088 0.00000 0.00043 0.00042 -3.14128 D34 -0.00027 -0.00029 0.00000 -0.00035 -0.00036 -0.00063 D35 0.33034 0.01801 0.00000 0.01427 0.01480 0.34514 D36 -2.99338 -0.00466 0.00000 -0.00189 -0.00126 -2.99464 D37 -1.17331 0.01471 0.00000 0.00838 0.00721 -1.16610 D38 3.04830 0.03980 0.00000 0.02943 0.02943 3.07774 Item Value Threshold Converged? Maximum Force 0.315006 0.000450 NO RMS Force 0.067897 0.000300 NO Maximum Displacement 1.262929 0.001800 NO RMS Displacement 0.230928 0.001200 NO Predicted change in Energy=-1.780504D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386145 -2.867853 0.011709 2 6 0 -2.011100 -2.809426 0.013597 3 6 0 -1.343150 -1.543772 0.006159 4 6 0 -2.131458 -0.370544 -0.002863 5 6 0 -3.544359 -0.448707 -0.001946 6 6 0 -4.159880 -1.678887 0.003953 7 1 0 0.761819 -2.273681 0.034469 8 1 0 -3.903723 -3.837250 0.017621 9 1 0 -1.406890 -3.727622 0.022127 10 6 0 -0.010743 -1.568463 -0.122368 11 6 0 -1.214879 0.934404 0.014104 12 1 0 -4.129627 0.481573 -0.007693 13 1 0 -5.255693 -1.756326 0.003630 14 16 0 0.828843 -0.307741 -0.130473 15 1 0 -1.904096 1.798404 0.000008 16 1 0 -1.184313 0.676705 -1.082452 17 1 0 -0.349140 -1.843459 -1.076687 18 8 0 0.589283 1.615653 0.265679 19 8 0 2.689501 -0.424660 -0.165570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376287 0.000000 3 C 2.434554 1.431116 0.000000 4 C 2.794818 2.441905 1.413497 0.000000 5 C 2.424353 2.814981 2.458567 1.415062 0.000000 6 C 1.418579 2.428058 2.819969 2.413774 1.375589 7 H 4.190366 2.824277 2.228108 3.463290 4.677075 8 H 1.098932 2.153709 3.437544 3.893507 3.407601 9 H 2.157953 1.099194 2.184839 3.434472 3.914158 10 C 3.619355 2.357945 1.338819 2.438590 3.708745 11 C 4.378534 3.827561 2.481506 1.594770 2.709193 12 H 3.431005 3.913986 3.444803 2.172282 1.099087 13 H 2.175033 3.411232 3.918313 3.417789 2.153733 14 S 4.933612 3.787408 2.502798 2.963716 4.377361 15 H 4.895975 4.609093 3.388929 2.180834 2.782081 16 H 4.313832 3.746733 2.478068 1.777449 2.829110 17 H 3.384877 2.209960 1.500142 2.549360 3.648264 18 O 5.997529 5.138760 3.712629 3.379278 4.628196 19 O 6.550885 5.273979 4.188577 4.824007 6.236053 6 7 8 9 10 6 C 0.000000 7 H 4.957604 0.000000 8 H 2.173553 4.920601 0.000000 9 H 3.431705 2.611015 2.499243 0.000000 10 C 4.152527 1.057726 4.508024 2.575282 0.000000 11 C 3.937311 3.768230 5.477095 4.665985 2.780810 12 H 2.160703 5.614219 4.324801 5.013134 4.602282 13 H 1.098546 6.039790 2.481584 4.324308 5.249826 14 S 5.175468 1.973986 5.905637 4.088689 1.514725 15 H 4.144892 4.867255 5.979918 5.548394 3.864654 16 H 3.947542 3.706713 5.383414 4.546178 2.709207 17 H 3.964418 1.629106 4.219926 2.424108 1.049219 18 O 5.785935 3.900019 7.069850 5.709169 3.263312 19 O 6.965331 2.678591 7.426300 5.265473 2.932826 11 12 13 14 15 11 C 0.000000 12 H 2.949794 0.000000 13 H 4.854721 2.505264 0.000000 14 S 2.395961 5.022402 6.256035 0.000000 15 H 1.105313 2.585942 4.885625 3.452801 0.000000 16 H 1.126844 3.141347 4.865733 2.434788 1.716979 17 H 3.107387 4.565152 5.024833 2.154390 4.103698 18 O 1.944837 4.860965 6.752974 1.978325 2.514143 19 O 4.138057 6.880893 8.057796 1.864657 5.105934 16 17 18 19 16 H 0.000000 17 H 2.654953 0.000000 18 O 2.417585 3.827276 0.000000 19 O 4.130388 3.475120 2.959691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039898 -1.010814 -0.068035 2 6 0 1.746536 -1.479657 -0.107600 3 6 0 0.646508 -0.565017 -0.069314 4 6 0 0.927882 0.817962 0.009245 5 6 0 2.263795 1.283107 0.046325 6 6 0 3.301816 0.381221 0.009460 7 1 0 -1.020776 -2.038308 -0.187824 8 1 0 3.887966 -1.709076 -0.097401 9 1 0 1.538119 -2.557096 -0.170179 10 6 0 -0.577287 -1.100654 0.019316 11 6 0 -0.416674 1.675514 0.017484 12 1 0 2.450128 2.364636 0.106053 13 1 0 4.344318 0.726393 0.038583 14 16 0 -1.834106 -0.255871 0.053080 15 1 0 -0.109081 2.734955 0.085941 16 1 0 -0.359588 1.373435 1.101581 17 1 0 -0.170860 -1.271600 0.971395 18 8 0 -2.341206 1.630687 -0.259201 19 8 0 -3.509966 -1.073108 0.029361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3200069 0.6313326 0.4999148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4348783689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.002436 -0.000527 0.009033 Ang= 1.07 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) = 0.420981465312 A.U. after 24 cycles NFock= 23 Conv=0.40D-08 -V/T= 1.0126 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 -0.012660656 0.000615095 0.000551345 2 6 -0.006475492 -0.005077710 0.004158709 3 6 -0.198262879 -0.016720826 0.075140007 4 6 0.041960197 0.004200875 0.055873184 5 6 0.018394192 0.023841223 0.001386317 6 6 -0.003781028 -0.014604177 -0.002181055 7 1 0.010974416 -0.060540551 0.024921518 8 1 0.001880213 0.003533657 0.000362202 9 1 -0.003921109 0.002978336 0.001281314 10 6 0.070774611 -0.093366135 0.029215663 11 6 -0.006409798 0.021520474 -0.058634236 12 1 0.002048321 -0.003547572 0.000886252 13 1 0.004221041 0.000573965 0.000042134 14 16 0.258396135 0.256507601 -0.035896066 15 1 0.023720997 0.004606408 0.022311498 16 1 0.026935128 0.034536218 -0.017350960 17 1 0.033703535 -0.025649382 -0.115582963 18 8 -0.109267378 -0.131478454 -0.002487533 19 8 -0.152230449 -0.001929046 0.016002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.258396135 RMS 0.070025169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.604569566 RMS 0.138333863 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-02 DEPred=-1.78D-01 R= 4.57D-01 Trust test= 4.57D-01 RLast= 3.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00231 0.01202 0.01456 Eigenvalues --- 0.01825 0.01992 0.02024 0.02129 0.02159 Eigenvalues --- 0.02211 0.02276 0.02445 0.03581 0.06404 Eigenvalues --- 0.06665 0.08891 0.11463 0.14741 0.15559 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.17812 0.22000 0.22182 0.22345 Eigenvalues --- 0.23043 0.24363 0.24727 0.24893 0.25000 Eigenvalues --- 0.31008 0.32793 0.33639 0.33656 0.33678 Eigenvalues --- 0.33685 0.38644 0.39316 0.39447 0.41359 Eigenvalues --- 0.42266 0.42862 0.48482 0.49751 0.56266 Eigenvalues --- 7.65817 RFO step: Lambda=-5.93523598D-01 EMin= 2.22736065D-03 Quartic linear search produced a step of -0.23241. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.11313930 RMS(Int)= 0.00306306 Iteration 2 RMS(Cart)= 0.00424243 RMS(Int)= 0.00020140 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00020124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60081 -0.03749 -0.00153 0.00098 -0.00055 2.60025 R2 2.68073 -0.07196 -0.00112 -0.00750 -0.00863 2.67210 R3 2.07668 -0.00400 0.00047 -0.00289 -0.00242 2.07426 R4 2.70442 0.03153 -0.00400 0.02417 0.02018 2.72459 R5 2.07718 -0.00463 0.00050 -0.00315 -0.00265 2.07452 R6 2.67112 0.17550 0.00236 0.01932 0.02169 2.69281 R7 2.53000 0.12411 -0.02264 0.12444 0.10180 2.63180 R8 2.67408 0.02617 0.00292 -0.00881 -0.00588 2.66820 R9 3.01368 0.17321 0.01262 -0.02013 -0.00751 3.00617 R10 2.59949 -0.01258 -0.00099 0.00240 0.00141 2.60089 R11 2.07697 -0.00410 0.00049 -0.00302 -0.00253 2.07445 R12 2.07595 -0.00425 0.00062 -0.00362 -0.00300 2.07295 R13 1.99881 0.05208 -0.00154 0.01621 0.01467 2.01349 R14 1.98274 0.10098 -0.01022 0.06445 0.05423 2.03697 R15 2.08874 -0.01148 0.00118 -0.00753 -0.00636 2.08238 R16 2.12943 0.00972 -0.00059 0.00457 0.00397 2.13340 R17 3.67521 0.03735 0.02423 -0.09603 -0.07180 3.60341 R18 3.73849 -0.23067 0.00952 -0.09563 -0.08611 3.65238 R19 3.52369 -0.15208 0.02223 -0.13284 -0.11061 3.41308 A1 2.10524 -0.02287 -0.00099 -0.00171 -0.00272 2.10252 A2 2.10366 0.01144 0.00047 0.00096 0.00144 2.10509 A3 2.07429 0.01142 0.00052 0.00075 0.00128 2.07556 A4 2.09885 0.06369 0.00103 0.00859 0.00962 2.10847 A5 2.11033 -0.03356 -0.00012 -0.00644 -0.00657 2.10376 A6 2.07401 -0.03013 -0.00091 -0.00215 -0.00306 2.07095 A7 2.06439 -0.01083 0.00331 -0.01631 -0.01300 2.05138 A8 2.03609 -0.23661 -0.01143 0.00272 -0.00873 2.02737 A9 2.17697 0.24863 0.00795 0.01462 0.02257 2.19953 A10 2.10714 -0.13990 -0.00617 0.00018 -0.00598 2.10116 A11 1.93754 0.60457 0.01510 0.05497 0.07005 2.00759 A12 2.23833 -0.46492 -0.00893 -0.05524 -0.06417 2.17416 A13 2.08999 0.10882 0.00287 0.01004 0.01291 2.10290 A14 2.07708 -0.05425 -0.00148 -0.00480 -0.00628 2.07080 A15 2.11611 -0.05457 -0.00140 -0.00523 -0.00663 2.10948 A16 2.10077 0.00107 -0.00005 -0.00079 -0.00085 2.09991 A17 2.07715 -0.00025 -0.00004 0.00074 0.00071 2.07786 A18 2.10527 -0.00082 0.00009 0.00004 0.00014 2.10541 A19 2.38178 -0.07493 -0.00041 -0.01513 -0.01556 2.36622 A20 1.33992 0.10226 -0.02417 0.13062 0.10703 1.44695 A21 1.76776 -0.05149 0.00820 -0.04825 -0.03924 1.72851 A22 1.85575 -0.25210 -0.01675 0.02164 0.00486 1.86061 A23 1.38789 0.07804 -0.00849 0.05759 0.04884 1.43672 A24 2.53426 0.54217 0.02746 -0.00840 0.01910 2.55336 A25 1.75511 -0.00591 -0.00165 0.00505 0.00328 1.75839 A26 1.88208 -0.28820 -0.00992 -0.01721 -0.02723 1.85486 A27 1.75262 -0.02514 0.00731 -0.03748 -0.03093 1.72169 A28 1.75744 0.03033 -0.00220 0.01613 0.01394 1.77138 A29 1.31385 0.45921 0.01966 0.00509 0.02475 1.33860 D1 -0.00128 -0.00611 0.00025 -0.00258 -0.00228 -0.00355 D2 3.13891 -0.01012 0.00063 -0.00502 -0.00436 3.13455 D3 -3.14136 -0.00042 -0.00007 0.00016 0.00012 -3.14124 D4 -0.00117 -0.00442 0.00031 -0.00228 -0.00197 -0.00314 D5 0.00013 0.00149 -0.00004 0.00042 0.00040 0.00053 D6 -3.14054 0.00408 -0.00022 0.00197 0.00174 -3.13880 D7 3.14023 -0.00411 0.00028 -0.00227 -0.00195 3.13828 D8 -0.00043 -0.00152 0.00010 -0.00072 -0.00062 -0.00105 D9 0.00017 0.00364 0.00003 0.00086 0.00082 0.00098 D10 -3.03197 -0.02401 0.00110 -0.00998 -0.00884 -3.04081 D11 -3.14005 0.00757 -0.00034 0.00326 0.00287 -3.13718 D12 0.11100 -0.02008 0.00072 -0.00758 -0.00679 0.10421 D13 0.00208 0.00314 -0.00052 0.00299 0.00248 0.00456 D14 3.12528 -0.01481 -0.00029 -0.00269 -0.00318 3.12210 D15 3.02460 -0.00159 -0.00310 0.01374 0.01074 3.03535 D16 -0.13539 -0.01954 -0.00287 0.00806 0.00509 -0.13029 D17 -0.36598 -0.01701 0.00459 -0.02429 -0.01937 -0.38535 D18 1.24927 0.02840 -0.00849 0.04418 0.03545 1.28472 D19 2.89293 -0.02566 0.00621 -0.03368 -0.02723 2.86570 D20 -1.77500 0.01974 -0.00686 0.03478 0.02759 -1.74741 D21 -0.00324 -0.00787 0.00074 -0.00518 -0.00442 -0.00766 D22 3.14012 -0.00424 0.00039 -0.00300 -0.00255 3.13757 D23 -3.12297 0.00036 0.00019 0.00016 0.00018 -3.12278 D24 0.02040 0.00400 -0.00015 0.00234 0.00205 0.02244 D25 3.13611 0.06476 -0.00336 0.03287 0.02939 -3.11768 D26 1.42483 0.01328 -0.00255 0.01517 0.01309 1.43792 D27 -0.20205 0.00240 0.00058 -0.00231 -0.00202 -0.20408 D28 -0.02562 0.05083 -0.00304 0.02752 0.02433 -0.00128 D29 -1.73690 -0.00066 -0.00223 0.00983 0.00803 -1.72887 D30 2.91940 -0.01154 0.00090 -0.00765 -0.00708 2.91232 D31 0.00212 0.00572 -0.00045 0.00345 0.00297 0.00509 D32 -3.14042 0.00308 -0.00027 0.00187 0.00161 -3.13881 D33 -3.14128 0.00201 -0.00010 0.00122 0.00106 -3.14022 D34 -0.00063 -0.00063 0.00008 -0.00036 -0.00030 -0.00093 D35 0.34514 0.15755 -0.00344 0.05840 0.05463 0.39978 D36 -2.99464 0.09845 0.00029 0.02531 0.02523 -2.96941 D37 -1.16610 0.00321 -0.00168 0.01177 0.01078 -1.15532 D38 3.07774 0.05254 -0.00684 0.04413 0.03729 3.11503 Item Value Threshold Converged? Maximum Force 0.604570 0.000450 NO RMS Force 0.138334 0.000300 NO Maximum Displacement 0.543146 0.001800 NO RMS Displacement 0.112998 0.001200 NO Predicted change in Energy=-1.800573D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446353 -2.864416 0.012262 2 6 0 -2.070388 -2.857303 0.017939 3 6 0 -1.338373 -1.615173 0.012093 4 6 0 -2.092495 -0.406146 0.001541 5 6 0 -3.503920 -0.444694 0.002669 6 6 0 -4.169555 -1.649360 0.004882 7 1 0 0.770860 -2.475836 0.080809 8 1 0 -4.000451 -3.811935 0.017075 9 1 0 -1.507776 -3.799882 0.030332 10 6 0 0.045347 -1.718499 -0.107184 11 6 0 -1.225926 0.927724 0.023627 12 1 0 -4.056322 0.503930 -0.001758 13 1 0 -5.266022 -1.682064 0.003134 14 16 0 0.891881 -0.140408 -0.198626 15 1 0 -1.939951 1.766925 0.037770 16 1 0 -1.161845 0.724474 -1.085022 17 1 0 -0.195085 -1.964233 -1.128805 18 8 0 0.502622 1.692484 0.275226 19 8 0 2.697998 -0.137240 -0.194959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375995 0.000000 3 C 2.450344 1.441793 0.000000 4 C 2.806446 2.451311 1.424976 0.000000 5 C 2.420426 2.806409 2.461646 1.411952 0.000000 6 C 1.414014 2.421941 2.831397 2.420696 1.376334 7 H 4.235632 2.867431 2.279107 3.533936 4.733433 8 H 1.097652 2.153245 3.451441 3.903836 3.403684 9 H 2.152558 1.097790 2.191344 3.443860 3.904183 10 C 3.676869 2.406006 1.392690 2.510868 3.772525 11 C 4.394400 3.878089 2.545408 1.590798 2.659553 12 H 3.423159 3.904127 3.446453 2.164456 1.097750 13 H 2.170077 3.404920 3.928229 3.420416 2.153158 14 S 5.126887 4.025352 2.682045 3.002862 4.410915 15 H 4.870238 4.626110 3.435279 2.178720 2.708964 16 H 4.393533 3.856306 2.590129 1.823466 2.834667 17 H 3.561335 2.372627 1.652452 2.702865 3.812823 18 O 6.035635 5.233272 3.794614 3.348698 4.549087 19 O 6.725584 5.493776 4.303423 4.802056 6.212678 6 7 8 9 10 6 C 0.000000 7 H 5.009643 0.000000 8 H 2.169211 4.955262 0.000000 9 H 3.422055 2.635873 2.492739 0.000000 10 C 4.216958 1.065491 4.557016 2.600627 0.000000 11 C 3.912373 3.946473 5.492030 4.736005 2.938663 12 H 2.156276 5.673404 4.316268 5.001892 4.666262 13 H 1.096956 6.089339 2.477543 4.313967 5.312640 14 S 5.285498 2.355197 6.120584 4.382069 1.793140 15 H 4.079610 5.035015 5.947249 5.583563 4.013801 16 H 3.983628 3.916184 5.463635 4.672631 2.895098 17 H 4.144973 1.630324 4.382676 2.536999 1.077916 18 O 5.750673 4.181464 7.116385 5.853867 3.462678 19 O 7.034893 3.042851 7.643138 5.581598 3.089440 11 12 13 14 15 11 C 0.000000 12 H 2.862060 0.000000 13 H 4.809759 2.498393 0.000000 14 S 2.382312 4.993861 6.351156 0.000000 15 H 1.101948 2.464903 4.791604 3.422437 0.000000 16 H 1.128946 3.098403 4.880551 2.398231 1.718376 17 H 3.279352 4.719239 5.203394 2.317988 4.281004 18 O 1.906840 4.719465 6.688712 1.932757 2.455217 19 O 4.071745 6.787434 8.114884 1.806123 5.019022 16 17 18 19 16 H 0.000000 17 H 2.857566 0.000000 18 O 2.357492 3.978653 0.000000 19 O 4.053782 3.546816 2.896314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151348 -0.902874 -0.056328 2 6 0 1.897541 -1.466533 -0.116489 3 6 0 0.715137 -0.641987 -0.087986 4 6 0 0.897534 0.768335 0.003009 5 6 0 2.196786 1.318510 0.056476 6 6 0 3.303186 0.500279 0.030520 7 1 0 -0.843092 -2.294476 -0.276477 8 1 0 4.049408 -1.533614 -0.078594 9 1 0 1.778435 -2.555324 -0.190582 10 6 0 -0.502131 -1.315991 -0.028316 11 6 0 -0.444839 1.621957 0.002094 12 1 0 2.304246 2.408994 0.122462 13 1 0 4.313609 0.925035 0.074561 14 16 0 -1.930041 -0.238403 0.095093 15 1 0 -0.144566 2.681057 0.051412 16 1 0 -0.439466 1.350350 1.097868 17 1 0 -0.200592 -1.495206 0.990928 18 8 0 -2.329771 1.613764 -0.286014 19 8 0 -3.573316 -0.984082 0.019647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3036177 0.6081858 0.4851000 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 329.3445297313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000800 0.001367 -0.008103 Ang= -0.95 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) = 0.284898259994 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0085 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 -0.010361573 0.000711930 0.000386282 2 6 0.007071083 0.007437715 0.002173857 3 6 -0.113202812 -0.005986922 0.052731980 4 6 0.053216211 -0.006617582 0.052223188 5 6 0.015611551 0.022031003 0.001020827 6 6 -0.005178520 -0.011697450 -0.002212945 7 1 -0.001296759 -0.021726895 0.025384847 8 1 0.001914046 0.002752147 0.000305869 9 1 -0.002529458 0.003610368 0.000850959 10 6 0.071189836 0.023352387 0.004176281 11 6 -0.003309201 0.019419104 -0.060666846 12 1 0.000981502 -0.002895385 0.000903513 13 1 0.003510927 0.000632252 0.000039664 14 16 0.153720983 0.095039764 -0.032262722 15 1 0.021055337 0.005917240 0.021647189 16 1 0.020817158 0.030205253 -0.012200114 17 1 0.035243233 -0.009132323 -0.066721611 18 8 -0.096937972 -0.141261764 -0.002061459 19 8 -0.151515575 -0.011790844 0.014281243 ------------------------------------------------------------------- Cartesian Forces: Max 0.153720983 RMS 0.047351119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.151506722 RMS 0.033366256 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-01 DEPred=-1.80D-01 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.4097D-01 Trust test= 7.56D-01 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.523 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22503419 RMS(Int)= 0.01292259 Iteration 2 RMS(Cart)= 0.01887992 RMS(Int)= 0.00087748 Iteration 3 RMS(Cart)= 0.00025241 RMS(Int)= 0.00086009 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00086009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60025 0.00436 -0.00111 0.00000 -0.00117 2.59908 R2 2.67210 -0.00883 -0.01725 0.00000 -0.01734 2.65476 R3 2.07426 -0.00334 -0.00484 0.00000 -0.00484 2.06943 R4 2.72459 -0.00583 0.04036 0.00000 0.04038 2.76498 R5 2.07452 -0.00439 -0.00531 0.00000 -0.00531 2.06922 R6 2.69281 0.00177 0.04338 0.00000 0.04348 2.73629 R7 2.63180 0.10820 0.20360 0.00000 0.20360 2.83540 R8 2.66820 -0.01126 -0.01175 0.00000 -0.01170 2.65651 R9 3.00617 -0.03366 -0.01501 0.00000 -0.01501 2.99116 R10 2.60089 0.00561 0.00282 0.00000 0.00279 2.60368 R11 2.07445 -0.00300 -0.00505 0.00000 -0.00505 2.06939 R12 2.07295 -0.00353 -0.00601 0.00000 -0.00601 2.06694 R13 2.01349 0.01904 0.02935 0.00000 0.02935 2.04283 R14 2.03697 0.05746 0.10846 0.00000 0.10846 2.14543 R15 2.08238 -0.00886 -0.01272 0.00000 -0.01272 2.06966 R16 2.13340 0.00772 0.00795 0.00000 0.00795 2.14135 R17 3.60341 -0.11179 -0.14361 0.00000 -0.14361 3.45980 R18 3.65238 -0.07409 -0.17222 0.00000 -0.17222 3.48016 R19 3.41308 -0.15151 -0.22123 0.00000 -0.22123 3.19185 A1 2.10252 -0.00217 -0.00544 0.00000 -0.00559 2.09693 A2 2.10509 0.00081 0.00287 0.00000 0.00294 2.10803 A3 2.07556 0.00135 0.00255 0.00000 0.00262 2.07819 A4 2.10847 0.00537 0.01924 0.00000 0.01922 2.12769 A5 2.10376 -0.00303 -0.01313 0.00000 -0.01312 2.09064 A6 2.07095 -0.00234 -0.00612 0.00000 -0.00611 2.06483 A7 2.05138 -0.00563 -0.02601 0.00000 -0.02595 2.02543 A8 2.02737 -0.00289 -0.01745 0.00000 -0.01758 2.00978 A9 2.19953 0.00945 0.04513 0.00000 0.04502 2.24456 A10 2.10116 0.00211 -0.01195 0.00000 -0.01180 2.08937 A11 2.00759 0.04023 0.14010 0.00000 0.13995 2.14753 A12 2.17416 -0.04251 -0.12835 0.00000 -0.12842 2.04574 A13 2.10290 0.00313 0.02582 0.00000 0.02585 2.12875 A14 2.07080 -0.00094 -0.01257 0.00000 -0.01258 2.05822 A15 2.10948 -0.00220 -0.01326 0.00000 -0.01329 2.09619 A16 2.09991 -0.00284 -0.00171 0.00000 -0.00182 2.09809 A17 2.07786 0.00196 0.00143 0.00000 0.00148 2.07934 A18 2.10541 0.00088 0.00028 0.00000 0.00033 2.10574 A19 2.36622 -0.04397 -0.03112 0.00000 -0.03034 2.33587 A20 1.44695 0.07941 0.21405 0.00000 0.21669 1.66364 A21 1.72851 -0.02843 -0.07848 0.00000 -0.07474 1.65378 A22 1.86061 0.03948 0.00972 0.00000 0.00949 1.87009 A23 1.43672 0.06042 0.09768 0.00000 0.09606 1.53279 A24 2.55336 -0.04693 0.03821 0.00000 0.03794 2.59130 A25 1.75839 0.00173 0.00656 0.00000 0.00424 1.76263 A26 1.85486 0.00174 -0.05446 0.00000 -0.05488 1.79998 A27 1.72169 -0.03780 -0.06185 0.00000 -0.06455 1.65714 A28 1.77138 0.02560 0.02787 0.00000 0.02787 1.79925 A29 1.33860 0.03463 0.04950 0.00000 0.04950 1.38809 D1 -0.00355 -0.00269 -0.00455 0.00000 -0.00429 -0.00784 D2 3.13455 -0.00514 -0.00873 0.00000 -0.00862 3.12593 D3 -3.14124 0.00034 0.00024 0.00000 0.00042 -3.14082 D4 -0.00314 -0.00211 -0.00394 0.00000 -0.00392 -0.00705 D5 0.00053 0.00113 0.00081 0.00000 0.00095 0.00148 D6 -3.13880 0.00246 0.00348 0.00000 0.00336 -3.13544 D7 3.13828 -0.00186 -0.00390 0.00000 -0.00367 3.13461 D8 -0.00105 -0.00052 -0.00123 0.00000 -0.00126 -0.00231 D9 0.00098 -0.00025 0.00163 0.00000 0.00127 0.00225 D10 -3.04081 -0.01033 -0.01768 0.00000 -0.01755 -3.05836 D11 -3.13718 0.00216 0.00573 0.00000 0.00555 -3.13163 D12 0.10421 -0.00792 -0.01358 0.00000 -0.01327 0.09095 D13 0.00456 0.00477 0.00495 0.00000 0.00495 0.00950 D14 3.12210 -0.00329 -0.00635 0.00000 -0.00740 3.11470 D15 3.03535 0.01504 0.02149 0.00000 0.02191 3.05726 D16 -0.13029 0.00699 0.01019 0.00000 0.00957 -0.12073 D17 -0.38535 -0.01651 -0.03873 0.00000 -0.03712 -0.42247 D18 1.28472 0.02434 0.07091 0.00000 0.06988 1.35460 D19 2.86570 -0.02649 -0.05447 0.00000 -0.05344 2.81226 D20 -1.74741 0.01436 0.05517 0.00000 0.05356 -1.69386 D21 -0.00766 -0.00646 -0.00883 0.00000 -0.00863 -0.01628 D22 3.13757 -0.00417 -0.00510 0.00000 -0.00472 3.13285 D23 -3.12278 0.00113 0.00036 0.00000 -0.00079 -3.12357 D24 0.02244 0.00342 0.00409 0.00000 0.00312 0.02556 D25 -3.11768 0.03900 0.05878 0.00000 0.05928 -3.05840 D26 1.43792 0.02377 0.02618 0.00000 0.02701 1.46492 D27 -0.20408 0.00035 -0.00405 0.00000 -0.00503 -0.20910 D28 -0.00128 0.03133 0.04867 0.00000 0.04894 0.04765 D29 -1.72887 0.01610 0.01606 0.00000 0.01666 -1.71221 D30 2.91232 -0.00732 -0.01416 0.00000 -0.01537 2.89695 D31 0.00509 0.00345 0.00593 0.00000 0.00567 0.01076 D32 -3.13881 0.00209 0.00322 0.00000 0.00323 -3.13558 D33 -3.14022 0.00111 0.00212 0.00000 0.00169 -3.13854 D34 -0.00093 -0.00025 -0.00060 0.00000 -0.00076 -0.00169 D35 0.39978 0.06504 0.10927 0.00000 0.10809 0.50786 D36 -2.96941 0.02907 0.05046 0.00000 0.04904 -2.92037 D37 -1.15532 0.01851 0.02157 0.00000 0.02418 -1.13114 D38 3.11503 0.05690 0.07459 0.00000 0.07459 -3.09357 Item Value Threshold Converged? Maximum Force 0.151507 0.000450 NO RMS Force 0.033366 0.000300 NO Maximum Displacement 1.051035 0.001800 NO RMS Displacement 0.225063 0.001200 NO Predicted change in Energy=-9.980728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.552202 -2.845067 0.011419 2 6 0 -2.180080 -2.939207 0.020157 3 6 0 -1.323491 -1.752998 0.017169 4 6 0 -2.005885 -0.475931 0.007412 5 6 0 -3.411090 -0.436749 0.013074 6 6 0 -4.172893 -1.584789 0.008734 7 1 0 0.769052 -2.878670 0.161371 8 1 0 -4.175745 -3.745297 0.014568 9 1 0 -1.702568 -3.924438 0.037090 10 6 0 0.147766 -2.029074 -0.085197 11 6 0 -1.242991 0.910591 0.038621 12 1 0 -3.896801 0.544716 0.013866 13 1 0 -5.265252 -1.529125 0.007637 14 16 0 0.970377 0.212191 -0.324166 15 1 0 -2.003092 1.695851 0.110155 16 1 0 -1.127665 0.823277 -1.085260 17 1 0 0.137866 -2.240300 -1.200641 18 8 0 0.323828 1.824424 0.287594 19 8 0 2.645115 0.418944 -0.250596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375375 0.000000 3 C 2.481894 1.463163 0.000000 4 C 2.829119 2.469461 1.447984 0.000000 5 C 2.412448 2.788858 2.467914 1.405763 0.000000 6 C 1.404836 2.409540 2.854376 2.434234 1.377809 7 H 4.323985 2.953132 2.380476 3.673844 4.843403 8 H 1.095093 2.152321 3.479168 3.923913 3.395760 9 H 2.141693 1.094982 2.204370 3.461948 3.883761 10 C 3.790111 2.501661 1.500431 2.656886 3.900079 11 C 4.408873 3.962249 2.664891 1.582853 2.552770 12 H 3.407255 3.883928 3.449845 2.148796 1.095076 13 H 2.160152 3.392163 3.948125 3.425301 2.152029 14 S 5.469292 4.469368 3.039787 3.072717 4.442084 15 H 4.798898 4.639309 3.516399 2.174212 2.557316 16 H 4.531868 4.060272 2.809073 1.911320 2.829847 17 H 3.930832 2.711401 1.963693 3.027880 4.161849 18 O 6.074868 5.388252 3.947751 3.285985 4.374686 19 O 7.009219 5.884980 4.531982 4.743329 6.122038 6 7 8 9 10 6 C 0.000000 7 H 5.110797 0.000000 8 H 2.160517 5.022311 0.000000 9 H 3.402539 2.686630 2.479758 0.000000 10 C 4.344457 1.081020 4.652753 2.651621 0.000000 11 C 3.848655 4.292072 5.502628 4.856822 3.254407 12 H 2.147335 5.788913 4.299072 4.978809 4.795074 13 H 1.093776 6.185283 2.469512 4.293147 5.436849 14 S 5.458314 3.135235 6.500693 4.938303 2.399388 15 H 3.934580 5.349172 5.859662 5.628792 4.305743 16 H 4.033487 4.342353 5.601096 4.912330 3.280664 17 H 4.524923 1.631254 4.727471 2.784870 1.135310 18 O 5.649867 4.725806 7.165367 6.100692 3.875489 19 O 7.111078 3.816227 7.995957 6.152242 3.500986 11 12 13 14 15 11 C 0.000000 12 H 2.679027 0.000000 13 H 4.704440 2.484656 0.000000 14 S 2.349122 4.890221 6.482695 0.000000 15 H 1.095219 2.218224 4.588318 3.351328 0.000000 16 H 1.133152 2.992288 4.883425 2.313973 1.719528 17 H 3.656589 5.050731 5.582059 2.734226 4.668530 18 O 1.830847 4.418856 6.523993 1.841622 2.337215 19 O 3.929723 6.548467 8.150801 1.689055 4.833887 16 17 18 19 16 H 0.000000 17 H 3.316682 0.000000 18 O 2.234694 4.332597 0.000000 19 O 3.885102 3.776302 2.766476 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.336629 -0.658109 -0.020789 2 6 0 2.184966 -1.404107 -0.114692 3 6 0 0.859722 -0.783966 -0.115104 4 6 0 0.833461 0.660231 -0.013804 5 6 0 2.041222 1.375209 0.065502 6 6 0 3.264907 0.742011 0.069123 7 1 0 -0.414317 -2.770296 -0.428127 8 1 0 4.319240 -1.141535 -0.022931 9 1 0 2.248253 -2.493978 -0.199320 10 6 0 -0.293520 -1.743816 -0.111346 11 6 0 -0.506389 1.502719 -0.034754 12 1 0 1.987500 2.466895 0.132786 13 1 0 4.191332 1.319454 0.137265 14 16 0 -2.110315 -0.201615 0.167830 15 1 0 -0.222788 2.560570 -0.029595 16 1 0 -0.600992 1.298985 1.075911 17 1 0 -0.218221 -1.994502 0.993378 18 8 0 -2.310865 1.557347 -0.339518 19 8 0 -3.670503 -0.827444 0.003336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2296541 0.5712889 0.4595121 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 324.5999003878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.001073 0.003148 -0.018309 Ang= 2.13 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) = 0.235352366855 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0071 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 -0.006164491 -0.000493048 0.000497653 2 6 0.030375554 0.023302869 0.000590121 3 6 -0.017199899 -0.005576101 0.020889418 4 6 0.065871699 -0.023788278 0.046245552 5 6 0.008660338 0.017131155 0.000254659 6 6 -0.007362867 -0.005625877 -0.002196093 7 1 -0.007464366 0.013833358 0.026342288 8 1 0.001750404 0.001098852 0.000161702 9 1 0.000132208 0.003996108 0.000201401 10 6 -0.026353815 0.051738299 -0.047640462 11 6 0.002409480 0.019923463 -0.062432494 12 1 -0.001428352 -0.001198924 0.001011572 13 1 0.001799987 0.000901482 0.000023707 14 16 0.123051483 0.031130713 0.005935312 15 1 0.014860368 0.008113589 0.020513744 16 1 0.007976774 0.021628565 -0.005848066 17 1 0.018532151 0.012992177 0.001815309 18 8 -0.071779665 -0.143041596 -0.009216088 19 8 -0.137666991 -0.026066805 0.002850765 ------------------------------------------------------------------- Cartesian Forces: Max 0.143041596 RMS 0.038378245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.241142693 RMS 0.053785962 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00242 0.01198 0.01339 Eigenvalues --- 0.01826 0.01994 0.02027 0.02128 0.02159 Eigenvalues --- 0.02213 0.02278 0.02463 0.03581 0.06705 Eigenvalues --- 0.06843 0.08615 0.13553 0.14967 0.15634 Eigenvalues --- 0.15943 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16617 0.18546 0.22000 0.22142 0.22359 Eigenvalues --- 0.22814 0.24419 0.24702 0.24978 0.28857 Eigenvalues --- 0.31006 0.32821 0.33642 0.33662 0.33682 Eigenvalues --- 0.33689 0.39133 0.39310 0.40613 0.42178 Eigenvalues --- 0.42550 0.47020 0.48615 0.49828 0.86508 Eigenvalues --- 2.87711 RFO step: Lambda=-2.13082938D-01 EMin= 2.28974819D-03 Quartic linear search produced a step of -0.15414. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.18523996 RMS(Int)= 0.01855034 Iteration 2 RMS(Cart)= 0.02421560 RMS(Int)= 0.00176202 Iteration 3 RMS(Cart)= 0.00024697 RMS(Int)= 0.00175694 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00175694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59908 0.02053 0.00018 0.01062 0.01074 2.60982 R2 2.65476 0.02205 0.00267 0.00162 0.00419 2.65894 R3 2.06943 -0.00190 0.00075 -0.00355 -0.00280 2.06663 R4 2.76498 -0.04313 -0.00622 -0.05483 -0.06101 2.70397 R5 2.06922 -0.00353 0.00082 -0.00604 -0.00522 2.06399 R6 2.73629 -0.11422 -0.00670 -0.06570 -0.07230 2.66399 R7 2.83540 -0.02812 -0.03138 -0.00171 -0.03309 2.80231 R8 2.65651 -0.01675 0.00180 -0.01139 -0.00953 2.64698 R9 2.99116 -0.10778 0.00231 -0.08767 -0.08536 2.90580 R10 2.60368 0.01311 -0.00043 0.01091 0.01043 2.61411 R11 2.06939 -0.00044 0.00078 -0.00182 -0.00105 2.06835 R12 2.06694 -0.00175 0.00093 -0.00293 -0.00201 2.06493 R13 2.04283 -0.00915 -0.00452 0.00926 0.00474 2.04757 R14 2.14543 -0.00436 -0.01672 0.01730 0.00058 2.14601 R15 2.06966 -0.00316 0.00196 -0.00836 -0.00640 2.06326 R16 2.14135 0.00495 -0.00122 0.01160 0.01037 2.15172 R17 3.45980 -0.14286 0.02214 -0.27102 -0.24888 3.21092 R18 3.48016 -0.01248 0.02655 -0.08936 -0.06282 3.41734 R19 3.19185 -0.13957 0.03410 -0.27562 -0.24152 2.95033 A1 2.09693 0.00262 0.00086 -0.00220 -0.00150 2.09543 A2 2.10803 -0.00215 -0.00045 -0.00058 -0.00095 2.10708 A3 2.07819 -0.00046 -0.00040 0.00274 0.00241 2.08060 A4 2.12769 -0.02409 -0.00296 -0.01056 -0.01354 2.11415 A5 2.09064 0.01398 0.00202 0.00960 0.01163 2.10227 A6 2.06483 0.01011 0.00094 0.00094 0.00189 2.06672 A7 2.02543 0.01853 0.00400 0.02276 0.02692 2.05235 A8 2.00978 0.10068 0.00271 0.02840 0.03103 2.04081 A9 2.24456 -0.11915 -0.00694 -0.05003 -0.05709 2.18747 A10 2.08937 0.05312 0.00182 0.01468 0.01660 2.10597 A11 2.14753 -0.18719 -0.02157 -0.02707 -0.04874 2.09879 A12 2.04574 0.13404 0.01979 0.01176 0.03140 2.07714 A13 2.12875 -0.04267 -0.00399 -0.01863 -0.02260 2.10615 A14 2.05822 0.02321 0.00194 0.01243 0.01436 2.07257 A15 2.09619 0.01947 0.00205 0.00619 0.00823 2.10442 A16 2.09809 -0.00752 0.00028 -0.00622 -0.00609 2.09200 A17 2.07934 0.00478 -0.00023 0.00489 0.00474 2.08408 A18 2.10574 0.00273 -0.00005 0.00132 0.00134 2.10708 A19 2.33587 -0.01456 0.00468 -0.10204 -0.09733 2.23854 A20 1.66364 0.03635 -0.03340 0.03655 0.00325 1.66689 A21 1.65378 0.00247 0.01152 0.01922 0.03090 1.68468 A22 1.87009 0.13248 -0.00146 0.10099 0.09571 1.96580 A23 1.53279 0.03686 -0.01481 0.10448 0.09434 1.62713 A24 2.59130 -0.24114 -0.00585 -0.15743 -0.16435 2.42695 A25 1.76263 0.00037 -0.00065 0.00217 -0.00310 1.75953 A26 1.79998 0.09622 0.00846 0.03274 0.03865 1.83863 A27 1.65714 -0.00769 0.00995 -0.03210 -0.01255 1.64459 A28 1.79925 0.01687 -0.00430 0.04259 0.03830 1.83755 A29 1.38809 -0.05637 -0.00763 0.11203 0.10440 1.49250 D1 -0.00784 0.00059 0.00066 -0.00410 -0.00365 -0.01149 D2 3.12593 0.00135 0.00133 -0.00706 -0.00585 3.12008 D3 -3.14082 -0.00004 -0.00006 0.00073 0.00052 -3.14030 D4 -0.00705 0.00072 0.00060 -0.00222 -0.00168 -0.00873 D5 0.00148 -0.00083 -0.00015 0.00216 0.00189 0.00337 D6 -3.13544 0.00001 -0.00052 0.00512 0.00463 -3.13081 D7 3.13461 -0.00021 0.00057 -0.00261 -0.00223 3.13238 D8 -0.00231 0.00062 0.00019 0.00035 0.00051 -0.00180 D9 0.00225 -0.00062 -0.00020 -0.00245 -0.00238 -0.00013 D10 -3.05836 0.00482 0.00271 -0.01325 -0.01080 -3.06916 D11 -3.13163 -0.00140 -0.00086 0.00042 -0.00027 -3.13190 D12 0.09095 0.00404 0.00204 -0.01038 -0.00869 0.08226 D13 0.00950 0.00133 -0.00076 0.01110 0.01043 0.01994 D14 3.11470 0.00318 0.00114 -0.00970 -0.00802 3.10668 D15 3.05726 0.00843 -0.00338 0.02864 0.02496 3.08221 D16 -0.12073 0.01027 -0.00147 0.00784 0.00650 -0.11423 D17 -0.42247 -0.01827 0.00572 -0.02632 -0.02073 -0.44320 D18 1.35460 0.01728 -0.01077 0.00728 -0.00375 1.35085 D19 2.81226 -0.02174 0.00824 -0.04352 -0.03502 2.77724 D20 -1.69386 0.01381 -0.00826 -0.00992 -0.01804 -1.71190 D21 -0.01628 -0.00132 0.00133 -0.01344 -0.01222 -0.02851 D22 3.13285 -0.00212 0.00073 -0.01064 -0.01011 3.12274 D23 -3.12357 0.00349 0.00012 0.00698 0.00765 -3.11593 D24 0.02556 0.00269 -0.00048 0.00978 0.00976 0.03532 D25 -3.05840 0.01622 -0.00914 0.10514 0.09885 -2.95955 D26 1.46492 0.00183 -0.00416 0.06875 0.05881 1.52373 D27 -0.20910 -0.01220 0.00077 -0.01995 -0.01658 -0.22569 D28 0.04765 0.01665 -0.00754 0.08491 0.08044 0.12809 D29 -1.71221 0.00226 -0.00257 0.04853 0.04040 -1.67181 D30 2.89695 -0.01177 0.00237 -0.04018 -0.03499 2.86196 D31 0.01076 0.00072 -0.00087 0.00654 0.00578 0.01654 D32 -3.13558 -0.00013 -0.00050 0.00355 0.00301 -3.13257 D33 -3.13854 0.00154 -0.00026 0.00371 0.00365 -3.13488 D34 -0.00169 0.00070 0.00012 0.00072 0.00089 -0.00081 D35 0.50786 -0.00035 -0.01666 0.15256 0.13458 0.64244 D36 -2.92037 -0.02275 -0.00756 0.03696 0.03194 -2.88843 D37 -1.13114 -0.01084 -0.00373 0.03552 0.03058 -1.10056 D38 -3.09357 0.03585 -0.01150 0.17903 0.16753 -2.92604 Item Value Threshold Converged? Maximum Force 0.241143 0.000450 NO RMS Force 0.053786 0.000300 NO Maximum Displacement 1.009674 0.001800 NO RMS Displacement 0.191282 0.001200 NO Predicted change in Energy=-1.472768D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468945 -2.837793 0.015754 2 6 0 -2.088144 -2.863288 0.023572 3 6 0 -1.325787 -1.652514 0.007791 4 6 0 -2.035200 -0.434534 -0.016157 5 6 0 -3.435782 -0.423171 0.000020 6 6 0 -4.151088 -1.607191 0.005902 7 1 0 0.764675 -2.622813 0.234672 8 1 0 -4.045066 -3.767250 0.029131 9 1 0 -1.552218 -3.814574 0.051492 10 6 0 0.148434 -1.788155 -0.077780 11 6 0 -1.278189 0.903596 0.012302 12 1 0 -3.954479 0.540640 -0.001332 13 1 0 -5.243766 -1.599345 0.010044 14 16 0 0.855683 -0.027808 -0.493396 15 1 0 -1.939802 1.757288 0.172212 16 1 0 -1.159657 0.934284 -1.119735 17 1 0 0.172257 -2.019177 -1.189395 18 8 0 0.288635 1.485504 0.318136 19 8 0 2.382689 -0.115352 -0.180228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381059 0.000000 3 C 2.449097 1.430877 0.000000 4 C 2.798624 2.429655 1.409722 0.000000 5 C 2.414900 2.787625 2.442012 1.400721 0.000000 6 C 1.407052 2.415332 2.825665 2.419213 1.383329 7 H 4.244724 2.870709 2.315812 3.562412 4.747349 8 H 1.093611 2.155626 3.444857 3.892121 3.399256 9 H 2.151563 1.092219 2.174323 3.415043 3.879700 10 C 3.767748 2.483639 1.482919 2.569892 3.836123 11 C 4.335598 3.852995 2.556558 1.537683 2.532917 12 H 3.413186 3.882080 3.423453 2.152862 1.094523 13 H 2.164203 3.399366 3.918341 3.413556 2.156917 14 S 5.182437 4.119869 2.765804 2.958105 4.337792 15 H 4.845361 4.625345 3.468544 2.201969 2.649907 16 H 4.566258 4.073180 2.826737 1.964211 2.877026 17 H 3.921846 2.700598 1.952392 2.959805 4.120666 18 O 5.736004 4.964659 3.542575 3.032905 4.197085 19 O 6.456912 5.251765 4.018832 4.432442 5.829395 6 7 8 9 10 6 C 0.000000 7 H 5.024793 0.000000 8 H 2.162784 4.948292 0.000000 9 H 3.410094 2.611866 2.493398 0.000000 10 C 4.304142 1.083528 4.638285 2.648642 0.000000 11 C 3.815447 4.081458 5.428876 4.726284 3.047768 12 H 2.156822 5.686259 4.308950 4.974086 4.718371 13 H 1.092714 6.099124 2.477309 4.305402 5.396220 14 S 5.273661 2.696742 6.186583 4.520452 1.942102 15 H 4.029536 5.148143 5.913808 5.586630 4.122304 16 H 4.083480 4.265022 5.634705 4.906886 3.195066 17 H 4.504418 1.656292 4.725080 2.781559 1.135617 18 O 5.419723 4.136647 6.815858 5.616998 3.300492 19 O 6.704511 3.012884 7.395690 5.405685 2.792966 11 12 13 14 15 11 C 0.000000 12 H 2.700824 0.000000 13 H 4.689405 2.498384 0.000000 14 S 2.382573 4.868564 6.318739 0.000000 15 H 1.091830 2.359930 4.712691 3.382948 0.000000 16 H 1.138640 3.035920 4.937168 2.319379 1.719038 17 H 3.477135 4.999410 5.563113 2.217439 4.536128 18 O 1.699144 4.358767 6.341820 1.808380 2.249688 19 O 3.804912 6.373541 7.771825 1.561245 4.723868 16 17 18 19 16 H 0.000000 17 H 3.240645 0.000000 18 O 2.113970 3.816934 0.000000 19 O 3.812169 3.086904 2.682568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136187 -0.853971 -0.030367 2 6 0 1.899051 -1.460393 -0.125609 3 6 0 0.694231 -0.688545 -0.117325 4 6 0 0.816550 0.711626 -0.008356 5 6 0 2.078602 1.314993 0.063722 6 6 0 3.229085 0.546887 0.063253 7 1 0 -0.773311 -2.437088 -0.507071 8 1 0 4.052895 -1.450263 -0.038556 9 1 0 1.820318 -2.545779 -0.218773 10 6 0 -0.584497 -1.439390 -0.128944 11 6 0 -0.435716 1.603434 -0.039621 12 1 0 2.137565 2.405932 0.129721 13 1 0 4.213759 1.016206 0.127908 14 16 0 -1.990274 -0.169897 0.299936 15 1 0 -0.193841 2.664362 -0.129184 16 1 0 -0.604184 1.516773 1.083148 17 1 0 -0.555168 -1.721549 0.970671 18 8 0 -2.086648 1.484648 -0.423549 19 8 0 -3.320179 -0.876910 -0.111122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3212814 0.6452238 0.5142206 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 333.3565408206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.002583 -0.000258 0.019818 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751164662108E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0022 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 -0.007032153 0.000284005 0.000766176 2 6 0.014004962 0.008197477 0.000290120 3 6 -0.013582536 -0.015731667 0.021457810 4 6 0.047502088 0.001610440 0.042127485 5 6 -0.000376137 0.011767950 -0.001414642 6 6 -0.004210295 -0.005827336 -0.001622836 7 1 -0.003920854 0.009475845 0.023147914 8 1 0.001410251 0.001024838 0.000049919 9 1 -0.001105685 0.000943767 0.000194750 10 6 -0.010597124 0.042624148 -0.051362850 11 6 0.027157398 0.033987251 -0.052830600 12 1 -0.000861122 -0.001798840 0.000880771 13 1 0.001687095 0.000702723 0.000050224 14 16 0.090630133 0.005901756 0.033031496 15 1 0.009992116 0.002461424 0.019619659 16 1 -0.000838388 0.016527842 -0.003344048 17 1 0.011685405 -0.009660366 -0.006743290 18 8 -0.088391654 -0.104805793 -0.012483661 19 8 -0.073153500 0.002314537 -0.011814394 ------------------------------------------------------------------- Cartesian Forces: Max 0.104805793 RMS 0.029670838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.124533927 RMS 0.029511829 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-01 DEPred=-1.47D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 8.4853D-01 1.6320D+00 Trust test= 1.09D+00 RLast= 5.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00231 0.00282 0.01215 0.01724 Eigenvalues --- 0.01989 0.02001 0.02071 0.02129 0.02159 Eigenvalues --- 0.02212 0.02276 0.02450 0.03452 0.06871 Eigenvalues --- 0.07292 0.09248 0.13896 0.14807 0.15406 Eigenvalues --- 0.15921 0.15998 0.15999 0.16000 0.16025 Eigenvalues --- 0.16447 0.19356 0.21882 0.21999 0.22205 Eigenvalues --- 0.22677 0.24535 0.24743 0.25289 0.30973 Eigenvalues --- 0.32640 0.33503 0.33659 0.33675 0.33686 Eigenvalues --- 0.34014 0.39122 0.39467 0.40622 0.42336 Eigenvalues --- 0.42974 0.46539 0.48533 0.49851 0.73712 Eigenvalues --- 2.36155 RFO step: Lambda=-1.29277966D-01 EMin= 2.24866589D-03 Quartic linear search produced a step of 0.45427. Iteration 1 RMS(Cart)= 0.28760967 RMS(Int)= 0.03588338 Iteration 2 RMS(Cart)= 0.09627933 RMS(Int)= 0.00775471 Iteration 3 RMS(Cart)= 0.00885063 RMS(Int)= 0.00387314 Iteration 4 RMS(Cart)= 0.00004634 RMS(Int)= 0.00387308 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00387308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60982 0.01257 0.00488 0.01683 0.02168 2.63150 R2 2.65894 0.01033 0.00190 0.00193 0.00375 2.66269 R3 2.06663 -0.00161 -0.00127 -0.00493 -0.00621 2.06042 R4 2.70397 -0.01597 -0.02772 -0.02738 -0.05505 2.64891 R5 2.06399 -0.00136 -0.00237 -0.00380 -0.00617 2.05782 R6 2.66399 -0.04735 -0.03285 -0.04336 -0.07611 2.58788 R7 2.80231 -0.00468 -0.01503 0.01756 0.00253 2.80484 R8 2.64698 -0.00296 -0.00433 -0.00029 -0.00459 2.64239 R9 2.90580 -0.05550 -0.03878 -0.08116 -0.11993 2.78587 R10 2.61411 0.00909 0.00474 0.01513 0.01981 2.63392 R11 2.06835 -0.00118 -0.00047 -0.00444 -0.00492 2.06343 R12 2.06493 -0.00168 -0.00091 -0.00515 -0.00606 2.05887 R13 2.04757 -0.00285 0.00215 0.01075 0.01290 2.06047 R14 2.14601 0.00881 0.00026 0.04719 0.04746 2.19346 R15 2.06326 -0.00126 -0.00291 -0.00606 -0.00897 2.05429 R16 2.15172 0.00368 0.00471 0.01169 0.01640 2.16812 R17 3.21092 -0.09690 -0.11306 -0.19682 -0.30988 2.90104 R18 3.41734 -0.01092 -0.02854 -0.06431 -0.09285 3.32449 R19 2.95033 -0.07405 -0.10972 -0.16671 -0.27642 2.67390 A1 2.09543 0.00198 -0.00068 0.00134 0.00028 2.09571 A2 2.10708 -0.00166 -0.00043 -0.00210 -0.00242 2.10467 A3 2.08060 -0.00029 0.00110 0.00099 0.00219 2.08279 A4 2.11415 -0.01395 -0.00615 -0.01498 -0.02145 2.09270 A5 2.10227 0.00652 0.00529 0.00111 0.00635 2.10862 A6 2.06672 0.00747 0.00086 0.01413 0.01497 2.08169 A7 2.05235 0.01176 0.01223 0.02060 0.03253 2.08488 A8 2.04081 0.05587 0.01410 0.06700 0.08081 2.12163 A9 2.18747 -0.06787 -0.02593 -0.09036 -0.11626 2.07121 A10 2.10597 0.02204 0.00754 0.01260 0.02003 2.12600 A11 2.09879 -0.08295 -0.02214 -0.03185 -0.05397 2.04482 A12 2.07714 0.06076 0.01426 0.01913 0.03336 2.11050 A13 2.10615 -0.02015 -0.01027 -0.01778 -0.02843 2.07772 A14 2.07257 0.01173 0.00652 0.01323 0.01971 2.09228 A15 2.10442 0.00846 0.00374 0.00483 0.00853 2.11295 A16 2.09200 -0.00158 -0.00277 -0.00054 -0.00368 2.08832 A17 2.08408 0.00152 0.00215 0.00190 0.00418 2.08826 A18 2.10708 0.00005 0.00061 -0.00145 -0.00071 2.10637 A19 2.23854 -0.01181 -0.04421 -0.03088 -0.07406 2.16449 A20 1.66689 0.02445 0.00148 0.10675 0.11021 1.77710 A21 1.68468 -0.00239 0.01404 -0.03726 -0.01989 1.66479 A22 1.96580 0.06602 0.04348 0.09415 0.12566 2.09146 A23 1.62713 0.02528 0.04286 0.05146 0.10267 1.72980 A24 2.42695 -0.12453 -0.07466 -0.16057 -0.23604 2.19091 A25 1.75953 -0.00323 -0.00141 -0.00327 -0.01531 1.74423 A26 1.83863 0.04169 0.01756 0.02875 0.03956 1.87819 A27 1.64459 0.01637 -0.00570 0.04214 0.05605 1.70064 A28 1.83755 -0.00017 0.01740 -0.00445 0.01295 1.85050 A29 1.49250 0.07461 0.04743 0.36324 0.41067 1.90317 D1 -0.01149 0.00059 -0.00166 0.00718 0.00622 -0.00527 D2 3.12008 0.00450 -0.00266 0.03846 0.03632 -3.12678 D3 -3.14030 -0.00171 0.00024 -0.01446 -0.01369 3.12919 D4 -0.00873 0.00220 -0.00076 0.01681 0.01642 0.00768 D5 0.00337 -0.00328 0.00086 -0.02714 -0.02592 -0.02255 D6 -3.13081 -0.00082 0.00211 -0.01272 -0.01048 -3.14129 D7 3.13238 -0.00103 -0.00101 -0.00585 -0.00629 3.12608 D8 -0.00180 0.00143 0.00023 0.00857 0.00914 0.00734 D9 -0.00013 0.00427 -0.00108 0.04182 0.04030 0.04017 D10 -3.06916 0.01069 -0.00491 0.08501 0.08140 -2.98775 D11 -3.13190 0.00045 -0.00012 0.01124 0.01071 -3.12119 D12 0.08226 0.00686 -0.00395 0.05443 0.05181 0.13406 D13 0.01994 -0.00622 0.00474 -0.07190 -0.06798 -0.04805 D14 3.10668 -0.00778 -0.00364 -0.07393 -0.07816 3.02852 D15 3.08221 -0.00716 0.01134 -0.11132 -0.09904 2.98317 D16 -0.11423 -0.00871 0.00295 -0.11336 -0.10922 -0.22345 D17 -0.44320 -0.02199 -0.00942 -0.11312 -0.12093 -0.56413 D18 1.35085 -0.00808 -0.00170 -0.08161 -0.08434 1.26651 D19 2.77724 -0.01930 -0.01591 -0.07209 -0.08698 2.69026 D20 -1.71190 -0.00539 -0.00820 -0.04058 -0.05039 -1.76229 D21 -0.02851 0.00405 -0.00555 0.05449 0.04862 0.02011 D22 3.12274 -0.00007 -0.00459 0.02141 0.01648 3.13922 D23 -3.11593 0.01003 0.00347 0.05808 0.06189 -3.05404 D24 0.03532 0.00591 0.00443 0.02500 0.02976 0.06507 D25 -2.95955 0.01313 0.04490 -0.08556 -0.03519 -2.99474 D26 1.52373 -0.00473 0.02671 -0.11929 -0.10388 1.41985 D27 -0.22569 -0.02689 -0.00753 -0.20273 -0.20452 -0.43021 D28 0.12809 0.01049 0.03654 -0.08773 -0.04566 0.08244 D29 -1.67181 -0.00737 0.01835 -0.12146 -0.11435 -1.78616 D30 2.86196 -0.02953 -0.01589 -0.20490 -0.21499 2.64697 D31 0.01654 0.00063 0.00263 -0.00368 -0.00102 0.01552 D32 -3.13257 -0.00186 0.00137 -0.01828 -0.01659 3.13402 D33 -3.13488 0.00484 0.00166 0.03006 0.03157 -3.10331 D34 -0.00081 0.00235 0.00040 0.01545 0.01599 0.01519 D35 0.64244 0.00045 0.06113 -0.17284 -0.12034 0.52210 D36 -2.88843 -0.03096 0.01451 -0.27126 -0.25068 -3.13911 D37 -1.10056 -0.02379 0.01389 -0.25824 -0.24179 -1.34235 D38 -2.92604 0.01032 0.07610 -0.27983 -0.20372 -3.12976 Item Value Threshold Converged? Maximum Force 0.124534 0.000450 NO RMS Force 0.029512 0.000300 NO Maximum Displacement 1.395547 0.001800 NO RMS Displacement 0.317349 0.001200 NO Predicted change in Energy=-1.779861D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.420003 -2.818693 0.146089 2 6 0 -2.033747 -2.796035 0.016018 3 6 0 -1.367039 -1.573814 -0.146968 4 6 0 -2.084710 -0.407617 -0.129030 5 6 0 -3.477794 -0.401242 -0.008600 6 6 0 -4.151412 -1.614631 0.120379 7 1 0 0.810944 -2.251299 -0.148272 8 1 0 -3.951037 -3.763901 0.261834 9 1 0 -1.457860 -3.720238 0.020462 10 6 0 0.078038 -1.515628 -0.480709 11 6 0 -1.320983 0.853031 -0.157379 12 1 0 -4.018318 0.547415 0.004502 13 1 0 -5.235766 -1.640425 0.223038 14 16 0 0.995889 -0.483495 0.087339 15 1 0 -1.833973 1.799580 -0.006919 16 1 0 -1.115970 0.915921 -1.284481 17 1 0 0.079499 -1.854394 -1.590903 18 8 0 0.127942 1.029201 0.318341 19 8 0 2.310549 -0.255388 0.558264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392529 0.000000 3 C 2.418733 1.401745 0.000000 4 C 2.769835 2.393361 1.369448 0.000000 5 C 2.423084 2.796589 2.418544 1.398294 0.000000 6 C 1.409037 2.427161 2.797476 2.406313 1.393811 7 H 4.278960 2.901034 2.280921 3.432834 4.672846 8 H 1.090327 2.161757 3.411839 3.860129 3.406548 9 H 2.163000 1.088952 2.154860 3.374722 3.885449 10 C 3.785122 2.519090 1.484257 2.455372 3.756153 11 C 4.240228 3.722067 2.427304 1.474217 2.499434 12 H 3.421800 3.888099 3.398798 2.160730 1.091920 13 H 2.165925 3.410456 3.886950 3.401899 2.163260 14 S 4.995668 3.812037 2.612877 3.089121 4.475467 15 H 4.885423 4.600013 3.408435 2.224747 2.746957 16 H 4.615457 4.038840 2.748772 2.006309 2.990151 17 H 4.024118 2.816858 2.063043 2.985639 4.155679 18 O 5.236781 4.404172 3.037625 2.675895 3.892864 19 O 6.291236 5.061801 3.969919 4.451275 5.817862 6 7 8 9 10 6 C 0.000000 7 H 5.010239 0.000000 8 H 2.163221 5.013244 0.000000 9 H 3.420349 2.708086 2.505215 0.000000 10 C 4.273097 1.090356 4.673281 2.733215 0.000000 11 C 3.765346 3.765908 5.330008 4.578773 2.769901 12 H 2.169236 5.583718 4.319514 4.976853 4.612126 13 H 1.089508 6.088820 2.482173 4.317317 5.361655 14 S 5.270224 1.792999 5.938316 4.062249 1.493461 15 H 4.128386 4.839957 5.958735 5.532686 3.856277 16 H 4.194190 3.877531 5.685898 4.828430 2.825622 17 H 4.570184 1.665452 4.829500 2.905399 1.160731 18 O 5.034074 3.383179 6.294052 5.016042 2.667794 19 O 6.617871 2.594546 7.183662 5.147361 2.766184 11 12 13 14 15 11 C 0.000000 12 H 2.719415 0.000000 13 H 4.656991 2.513282 0.000000 14 S 2.685905 5.119756 6.339591 0.000000 15 H 1.087084 2.517819 4.843420 3.637229 0.000000 16 H 1.147320 3.197013 5.077424 2.881008 1.711300 17 H 3.368456 5.010599 5.620338 2.352792 4.418361 18 O 1.535164 4.185938 5.992107 1.759245 2.132695 19 O 3.863776 6.403569 7.679685 1.414968 4.660406 16 17 18 19 16 H 0.000000 17 H 3.032769 0.000000 18 O 2.032040 3.458711 0.000000 19 O 4.063091 3.486161 2.543915 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 2.939226 -1.065703 -0.221663 2 6 0 1.629329 -1.507403 -0.053714 3 6 0 0.599042 -0.578525 0.147747 4 6 0 0.886414 0.760313 0.129924 5 6 0 2.193377 1.231594 -0.028086 6 6 0 3.228293 0.313118 -0.195597 7 1 0 -1.227804 -1.943383 0.196709 8 1 0 3.750867 -1.778977 -0.367587 9 1 0 1.394281 -2.570676 -0.058047 10 6 0 -0.771780 -1.007723 0.521452 11 6 0 -0.252292 1.693983 0.200091 12 1 0 2.386408 2.306251 -0.039922 13 1 0 4.255577 0.651020 -0.328020 14 16 0 -1.998195 -0.336831 -0.004131 15 1 0 -0.088785 2.758403 0.051677 16 1 0 -0.431348 1.677284 1.333231 17 1 0 -0.625763 -1.335108 1.625442 18 8 0 -1.691239 1.380219 -0.233171 19 8 0 -3.327758 -0.556899 -0.435368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4952753 0.6773226 0.5487829 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 340.4795955240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.006373 0.001209 0.032760 Ang= 3.83 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) = 0.980541386675E-01 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 1.0028 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 -0.002788827 0.002548214 0.000229863 2 6 -0.001844475 -0.009913100 -0.001024742 3 6 0.011570340 -0.033758328 0.000146789 4 6 -0.002337802 0.025255743 0.032362278 5 6 -0.009703253 -0.001569020 0.002833581 6 6 0.001378594 -0.002430532 -0.000164761 7 1 -0.003929206 -0.060720396 0.009830912 8 1 0.001154633 0.000539529 0.000304042 9 1 -0.001633405 -0.000603618 0.000751004 10 6 -0.127230938 -0.135782765 -0.102174477 11 6 0.057893779 0.037213420 -0.047108272 12 1 -0.000162605 -0.001901932 -0.000048024 13 1 0.000889464 0.000452321 -0.000666301 14 16 0.150219819 0.181609380 0.086702213 15 1 0.000389880 -0.000176925 0.018766604 16 1 -0.000075863 0.008276636 0.001886021 17 1 0.002610805 0.012480971 0.006735452 18 8 -0.076122129 -0.025118942 -0.008881085 19 8 -0.000278813 0.003599343 -0.000481097 ------------------------------------------------------------------- Cartesian Forces: Max 0.181609380 RMS 0.047616606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.786234336 RMS 0.171691788 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.29D-02 DEPred=-1.78D-01 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.43D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72886. Iteration 1 RMS(Cart)= 0.21447050 RMS(Int)= 0.01899499 Iteration 2 RMS(Cart)= 0.06924038 RMS(Int)= 0.00339730 Iteration 3 RMS(Cart)= 0.00354554 RMS(Int)= 0.00060409 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00060408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63150 -0.04566 -0.01580 0.00000 -0.01580 2.61570 R2 2.66269 -0.06915 -0.00273 0.00000 -0.00273 2.65997 R3 2.06042 -0.00100 0.00452 0.00000 0.00452 2.06494 R4 2.64891 0.03085 0.04012 0.00000 0.04012 2.68903 R5 2.05782 -0.00035 0.00450 0.00000 0.00450 2.06232 R6 2.58788 0.19851 0.05547 0.00000 0.05546 2.64335 R7 2.80484 -0.11312 -0.00184 0.00000 -0.00184 2.80300 R8 2.64239 0.05605 0.00334 0.00000 0.00334 2.64573 R9 2.78587 0.24306 0.08741 0.00000 0.08741 2.87328 R10 2.63392 -0.02119 -0.01444 0.00000 -0.01443 2.61949 R11 2.06343 -0.00157 0.00358 0.00000 0.00358 2.06701 R12 2.05887 -0.00096 0.00442 0.00000 0.00442 2.06329 R13 2.06047 0.04132 -0.00940 0.00000 -0.00940 2.05107 R14 2.19346 -0.01008 -0.03459 0.00000 -0.03459 2.15887 R15 2.05429 0.00226 0.00654 0.00000 0.00654 2.06083 R16 2.16812 -0.00141 -0.01196 0.00000 -0.01196 2.15617 R17 2.90104 0.11201 0.22586 0.00000 0.22586 3.12690 R18 3.32449 -0.09660 0.06768 0.00000 0.06768 3.39217 R19 2.67390 0.00016 0.20147 0.00000 0.20147 2.87538 A1 2.09571 -0.02069 -0.00020 0.00000 -0.00014 2.09557 A2 2.10467 0.00958 0.00176 0.00000 0.00175 2.10642 A3 2.08279 0.01103 -0.00160 0.00000 -0.00161 2.08118 A4 2.09270 0.06508 0.01563 0.00000 0.01569 2.10839 A5 2.10862 -0.03478 -0.00463 0.00000 -0.00462 2.10400 A6 2.08169 -0.03046 -0.01091 0.00000 -0.01090 2.07079 A7 2.08488 0.00169 -0.02371 0.00000 -0.02364 2.06124 A8 2.12163 -0.27888 -0.05890 0.00000 -0.05886 2.06277 A9 2.07121 0.27275 0.08474 0.00000 0.08473 2.15594 A10 2.12600 -0.17042 -0.01460 0.00000 -0.01456 2.11144 A11 2.04482 0.65575 0.03934 0.00000 0.03933 2.08415 A12 2.11050 -0.48412 -0.02432 0.00000 -0.02432 2.08618 A13 2.07772 0.11801 0.02072 0.00000 0.02079 2.09852 A14 2.09228 -0.05803 -0.01437 0.00000 -0.01436 2.07793 A15 2.11295 -0.06015 -0.00622 0.00000 -0.00621 2.10674 A16 2.08832 0.00541 0.00268 0.00000 0.00274 2.09106 A17 2.08826 -0.00205 -0.00305 0.00000 -0.00307 2.08519 A18 2.10637 -0.00330 0.00051 0.00000 0.00049 2.10687 A19 2.16449 -0.07677 0.05398 0.00000 0.05383 2.21831 A20 1.77710 0.01111 -0.08033 0.00000 -0.08072 1.69639 A21 1.66479 0.00520 0.01450 0.00000 0.01387 1.67866 A22 2.09146 -0.32633 -0.09159 0.00000 -0.08991 2.00155 A23 1.72980 -0.04090 -0.07483 0.00000 -0.07648 1.65332 A24 2.19091 0.72965 0.17204 0.00000 0.17253 2.36344 A25 1.74423 0.03597 0.01116 0.00000 0.01291 1.75714 A26 1.87819 -0.37801 -0.02883 0.00000 -0.02771 1.85048 A27 1.70064 -0.04728 -0.04085 0.00000 -0.04383 1.65681 A28 1.85050 -0.00894 -0.00944 0.00000 -0.00944 1.84106 A29 1.90317 0.78623 -0.29932 0.00000 -0.29932 1.60385 D1 -0.00527 0.01078 -0.00453 0.00000 -0.00468 -0.00996 D2 -3.12678 0.02016 -0.02648 0.00000 -0.02659 3.12981 D3 3.12919 -0.00223 0.00998 0.00000 0.00986 3.13905 D4 0.00768 0.00714 -0.01197 0.00000 -0.01204 -0.00436 D5 -0.02255 -0.00935 0.01889 0.00000 0.01881 -0.00374 D6 -3.14129 -0.01211 0.00764 0.00000 0.00762 -3.13367 D7 3.12608 0.00350 0.00459 0.00000 0.00446 3.13054 D8 0.00734 0.00074 -0.00666 0.00000 -0.00673 0.00061 D9 0.04017 0.01001 -0.02938 0.00000 -0.02926 0.01091 D10 -2.98775 0.03787 -0.05933 0.00000 -0.05961 -3.04737 D11 -3.12119 0.00070 -0.00780 0.00000 -0.00770 -3.12890 D12 0.13406 0.02856 -0.03776 0.00000 -0.03805 0.09601 D13 -0.04805 -0.02728 0.04955 0.00000 0.04972 0.00167 D14 3.02852 -0.02315 0.05697 0.00000 0.05712 3.08564 D15 2.98317 -0.08984 0.07219 0.00000 0.07198 3.05516 D16 -0.22345 -0.08571 0.07961 0.00000 0.07939 -0.14406 D17 -0.56413 0.00150 0.08814 0.00000 0.08784 -0.47629 D18 1.26651 -0.01392 0.06147 0.00000 0.06165 1.32816 D19 2.69026 0.04593 0.06340 0.00000 0.06322 2.75348 D20 -1.76229 0.03052 0.03672 0.00000 0.03703 -1.72526 D21 0.02011 0.03089 -0.03543 0.00000 -0.03538 -0.01527 D22 3.13922 0.02196 -0.01201 0.00000 -0.01196 3.12726 D23 -3.05404 -0.01570 -0.04511 0.00000 -0.04514 -3.09917 D24 0.06507 -0.02464 -0.02169 0.00000 -0.02172 0.04335 D25 -2.99474 -0.08384 0.02565 0.00000 0.02462 -2.97012 D26 1.41985 0.01161 0.07572 0.00000 0.07738 1.49723 D27 -0.43021 -0.16656 0.14907 0.00000 0.14843 -0.28178 D28 0.08244 -0.06786 0.03328 0.00000 0.03225 0.11469 D29 -1.78616 0.02759 0.08335 0.00000 0.08502 -1.70114 D30 2.64697 -0.15059 0.15670 0.00000 0.15606 2.80303 D31 0.01552 -0.01242 0.00074 0.00000 0.00074 0.01626 D32 3.13402 -0.00960 0.01209 0.00000 0.01203 -3.13714 D33 -3.10331 -0.00344 -0.02301 0.00000 -0.02297 -3.12628 D34 0.01519 -0.00063 -0.01166 0.00000 -0.01168 0.00351 D35 0.52210 0.10846 0.08771 0.00000 0.08900 0.61111 D36 -3.13911 -0.00264 0.18271 0.00000 0.18180 -2.95731 D37 -1.34235 -0.05922 0.17623 0.00000 0.17585 -1.16651 D38 -3.12976 -0.00369 0.14848 0.00000 0.14848 -2.98127 Item Value Threshold Converged? Maximum Force 0.786234 0.000450 NO RMS Force 0.171692 0.000300 NO Maximum Displacement 0.973200 0.001800 NO RMS Displacement 0.231375 0.001200 NO Predicted change in Energy=-7.431265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463451 -2.833385 0.033550 2 6 0 -2.079558 -2.844898 0.008397 3 6 0 -1.341465 -1.629180 -0.037502 4 6 0 -2.054107 -0.425540 -0.042924 5 6 0 -3.453551 -0.416502 -0.002305 6 6 0 -4.158773 -1.609542 0.025941 7 1 0 0.778787 -2.521684 0.130966 8 1 0 -4.028439 -3.768130 0.066408 9 1 0 -1.532274 -3.788936 0.025140 10 6 0 0.132229 -1.709386 -0.185552 11 6 0 -1.295137 0.891713 -0.017410 12 1 0 -3.978586 0.543033 0.005831 13 1 0 -5.250268 -1.611643 0.053496 14 16 0 0.926681 -0.163658 -0.343337 15 1 0 -1.917104 1.772532 0.145690 16 1 0 -1.152620 0.940063 -1.148435 17 1 0 0.150523 -1.964358 -1.299011 18 8 0 0.253034 1.353047 0.340794 19 8 0 2.398329 -0.165200 0.043268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384170 0.000000 3 C 2.440898 1.422976 0.000000 4 C 2.791024 2.420036 1.398798 0.000000 5 C 2.417169 2.790175 2.435720 1.400062 0.000000 6 C 1.407595 2.418584 2.818090 2.415827 1.386174 7 H 4.254790 2.879171 2.306602 3.528363 4.728872 8 H 1.092721 2.157280 3.435947 3.883664 3.401268 9 H 2.154668 1.091333 2.169074 3.404317 3.881413 10 C 3.773631 2.493793 1.483282 2.539423 3.816142 11 C 4.310515 3.818147 2.521399 1.520475 2.523966 12 H 3.415601 3.883863 3.416839 2.155024 1.093817 13 H 2.164663 3.402404 3.909901 3.410510 2.158626 14 S 5.151965 4.043543 2.717678 3.007313 4.400757 15 H 4.859859 4.622326 3.454932 2.210399 2.678514 16 H 4.579950 4.064900 2.805503 1.974768 2.906573 17 H 3.948638 2.730922 1.982367 2.967509 4.131180 18 O 5.606503 4.813961 3.402824 2.938284 4.121625 19 O 6.440480 5.218570 4.016942 4.460874 5.857451 6 7 8 9 10 6 C 0.000000 7 H 5.022204 0.000000 8 H 2.162898 4.966610 0.000000 9 H 3.412954 2.637827 2.496593 0.000000 10 C 4.297370 1.085380 4.648985 2.671982 0.000000 11 C 3.802442 3.996806 5.402971 4.686846 2.971761 12 H 2.160196 5.660455 4.311876 4.975014 4.691355 13 H 1.091845 6.097842 2.478602 4.308699 5.388689 14 S 5.299885 2.409797 6.141117 4.396007 1.745086 15 H 4.059290 5.070338 5.929836 5.576069 4.053793 16 H 4.112980 4.165440 5.649183 4.887213 3.097993 17 H 4.522325 1.658362 4.752019 2.813231 1.142426 18 O 5.323542 3.915863 6.680775 5.452243 3.109684 19 O 6.714314 2.860703 7.367835 5.346161 2.751742 11 12 13 14 15 11 C 0.000000 12 H 2.706107 0.000000 13 H 4.681333 2.502413 0.000000 14 S 2.481232 4.968196 6.356794 0.000000 15 H 1.090543 2.404358 4.750907 3.474923 0.000000 16 H 1.140994 3.078319 4.974592 2.487946 1.718197 17 H 3.448127 5.003915 5.578730 2.181342 4.508501 18 O 1.654682 4.321450 6.257656 1.795058 2.218903 19 O 3.842193 6.416233 7.784173 1.521583 4.731623 16 17 18 19 16 H 0.000000 17 H 3.186929 0.000000 18 O 2.089072 3.701979 0.000000 19 O 3.905253 3.176683 2.644975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091089 -0.925433 -0.088432 2 6 0 1.823704 -1.481142 -0.117553 3 6 0 0.665235 -0.657579 -0.050074 4 6 0 0.845164 0.727118 0.032846 5 6 0 2.128112 1.287490 0.047028 6 6 0 3.247094 0.470888 -0.003165 7 1 0 -0.927466 -2.301069 -0.337576 8 1 0 3.979454 -1.559777 -0.137983 9 1 0 1.693533 -2.561941 -0.194605 10 6 0 -0.659945 -1.318193 0.037172 11 6 0 -0.371144 1.639498 0.032419 12 1 0 2.232214 2.375100 0.099020 13 1 0 4.251258 0.899330 0.011636 14 16 0 -2.002514 -0.219792 0.227828 15 1 0 -0.143938 2.701202 -0.069797 16 1 0 -0.543084 1.567541 1.158086 17 1 0 -0.597790 -1.618852 1.137571 18 8 0 -1.968508 1.473769 -0.366249 19 8 0 -3.346471 -0.778863 -0.215384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964568 0.6510108 0.5200714 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2073386839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001843 0.000321 0.011030 Ang= -1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.007332 -0.000782 -0.021729 Ang= -2.63 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) = 0.417995823587E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0012 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 -0.005971229 0.001075033 0.000641869 2 6 0.010368765 0.004298646 -0.000835468 3 6 -0.007997978 -0.020747462 0.017236776 4 6 0.037030103 0.008955554 0.039755496 5 6 -0.002783548 0.008050697 -0.000608086 6 6 -0.002492367 -0.005113960 -0.001143171 7 1 -0.007439068 -0.006662328 0.021121374 8 1 0.001319478 0.000845143 0.000148782 9 1 -0.001186058 0.000475604 0.000360162 10 6 -0.017660966 -0.007339350 -0.022165100 11 6 0.041154990 0.033852275 -0.051255914 12 1 -0.000645066 -0.001761150 0.000612471 13 1 0.001385627 0.000648553 -0.000142481 14 16 0.077811542 0.068723667 -0.013433625 15 1 0.007946666 0.001089404 0.019446349 16 1 0.001016980 0.013666240 -0.000990778 17 1 0.007647276 -0.005805733 -0.006372312 18 8 -0.091065684 -0.086650293 -0.003292416 19 8 -0.048439462 -0.007600538 0.000916072 ------------------------------------------------------------------- Cartesian Forces: Max 0.091065684 RMS 0.026791406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143070243 RMS 0.027932992 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00673 0.01219 0.01981 Eigenvalues --- 0.01995 0.02128 0.02155 0.02162 0.02255 Eigenvalues --- 0.02291 0.02337 0.02734 0.04094 0.06853 Eigenvalues --- 0.07392 0.08447 0.14310 0.14983 0.15670 Eigenvalues --- 0.15878 0.15999 0.16000 0.16001 0.16030 Eigenvalues --- 0.16770 0.19184 0.21999 0.22143 0.22298 Eigenvalues --- 0.22835 0.24575 0.24745 0.25240 0.31014 Eigenvalues --- 0.32806 0.33637 0.33660 0.33680 0.33686 Eigenvalues --- 0.39094 0.39281 0.40609 0.42208 0.42388 Eigenvalues --- 0.45630 0.48470 0.49792 0.50596 0.85137 Eigenvalues --- 5.15241 RFO step: Lambda=-1.30700386D-01 EMin= 2.29076023D-03 Quartic linear search produced a step of 0.21396. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.09173132 RMS(Int)= 0.02028021 Iteration 2 RMS(Cart)= 0.02509311 RMS(Int)= 0.00181213 Iteration 3 RMS(Cart)= 0.00103639 RMS(Int)= 0.00169104 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00169104 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00214 0.00126 0.00729 0.00853 2.62423 R2 2.65997 -0.01094 0.00022 0.00023 0.00044 2.66041 R3 2.06494 -0.00140 -0.00036 -0.00298 -0.00334 2.06160 R4 2.68903 -0.00409 -0.00319 0.00085 -0.00235 2.68669 R5 2.06232 -0.00100 -0.00036 -0.00188 -0.00224 2.06008 R6 2.64335 0.02948 -0.00442 -0.00435 -0.00875 2.63459 R7 2.80300 -0.01553 0.00015 0.03095 0.03110 2.83410 R8 2.64573 0.01131 -0.00027 0.00777 0.00751 2.65324 R9 2.87328 0.01340 -0.00696 -0.04626 -0.05322 2.82006 R10 2.61949 0.00029 0.00115 0.00670 0.00786 2.62735 R11 2.06701 -0.00123 -0.00029 -0.00260 -0.00289 2.06413 R12 2.06329 -0.00139 -0.00035 -0.00346 -0.00381 2.05947 R13 2.05107 0.00671 0.00075 0.00271 0.00345 2.05452 R14 2.15887 0.00763 0.00275 0.02459 0.02735 2.18622 R15 2.06083 -0.00074 -0.00052 -0.00110 -0.00162 2.05920 R16 2.15617 0.00169 0.00095 0.00271 0.00366 2.15983 R17 3.12690 -0.06826 -0.01798 -0.28242 -0.30040 2.82650 R18 3.39217 -0.03585 -0.00539 -0.05806 -0.06345 3.32872 R19 2.87538 -0.04661 -0.01604 -0.12289 -0.13892 2.73645 A1 2.09557 -0.00258 0.00003 0.00101 0.00101 2.09658 A2 2.10642 0.00058 -0.00014 -0.00250 -0.00263 2.10379 A3 2.08118 0.00199 0.00012 0.00149 0.00163 2.08281 A4 2.10839 0.00928 -0.00123 -0.00465 -0.00590 2.10249 A5 2.10400 -0.00547 0.00037 -0.00098 -0.00061 2.10339 A6 2.07079 -0.00382 0.00087 0.00564 0.00650 2.07729 A7 2.06124 0.00232 0.00190 0.00688 0.00878 2.07002 A8 2.06277 -0.04023 0.00470 0.02274 0.02744 2.09021 A9 2.15594 0.03833 -0.00675 -0.02906 -0.03582 2.12012 A10 2.11144 -0.02438 0.00117 -0.00204 -0.00093 2.11051 A11 2.08415 0.09646 -0.00313 0.01447 0.01124 2.09539 A12 2.08618 -0.07244 0.00193 -0.01348 -0.01160 2.07457 A13 2.09852 0.01518 -0.00163 -0.00213 -0.00376 2.09475 A14 2.07793 -0.00611 0.00115 0.00575 0.00688 2.08481 A15 2.10674 -0.00906 0.00050 -0.00362 -0.00313 2.10361 A16 2.09106 0.00013 -0.00020 0.00082 0.00060 2.09166 A17 2.08519 0.00059 0.00024 0.00159 0.00182 2.08701 A18 2.10687 -0.00073 -0.00005 -0.00248 -0.00253 2.10434 A19 2.21831 -0.03344 -0.00433 -0.03836 -0.04222 2.17609 A20 1.69639 0.01775 0.00631 0.08188 0.08906 1.78544 A21 1.67866 0.00197 -0.00129 -0.00588 -0.00575 1.67291 A22 2.00155 -0.02536 0.00765 0.02891 0.02903 2.03059 A23 1.65332 0.03346 0.00560 0.09960 0.10932 1.76264 A24 2.36344 0.04453 -0.01359 -0.09303 -0.10951 2.25393 A25 1.75714 -0.00069 -0.00051 0.00386 0.00040 1.75753 A26 1.85048 -0.02895 0.00254 0.00583 0.00216 1.85264 A27 1.65681 -0.01131 0.00261 0.02784 0.03774 1.69455 A28 1.84106 0.00101 0.00075 -0.00827 -0.00752 1.83354 A29 1.60385 0.14307 0.02382 0.21493 0.23875 1.84260 D1 -0.00996 -0.00185 0.00033 -0.00319 -0.00283 -0.01279 D2 3.12981 -0.00261 0.00208 0.00168 0.00373 3.13354 D3 3.13905 -0.00029 -0.00082 -0.00349 -0.00426 3.13479 D4 -0.00436 -0.00105 0.00094 0.00138 0.00229 -0.00207 D5 -0.00374 0.00006 -0.00152 -0.00568 -0.00716 -0.01090 D6 -3.13367 0.00131 -0.00061 0.00159 0.00098 -3.13269 D7 3.13054 -0.00149 -0.00039 -0.00540 -0.00576 3.12478 D8 0.00061 -0.00024 0.00052 0.00187 0.00238 0.00299 D9 0.01091 0.00140 0.00236 0.01042 0.01278 0.02369 D10 -3.04737 -0.00602 0.00466 0.00464 0.00915 -3.03822 D11 -3.12890 0.00216 0.00064 0.00565 0.00633 -3.12257 D12 0.09601 -0.00526 0.00294 -0.00014 0.00270 0.09871 D13 0.00167 0.00074 -0.00391 -0.00899 -0.01292 -0.01125 D14 3.08564 -0.00891 -0.00450 -0.03070 -0.03536 3.05028 D15 3.05516 0.00444 -0.00579 -0.00009 -0.00593 3.04922 D16 -0.14406 -0.00521 -0.00638 -0.02181 -0.02837 -0.17243 D17 -0.47629 -0.00871 -0.00708 -0.05886 -0.06540 -0.54169 D18 1.32816 -0.00219 -0.00485 -0.01222 -0.01763 1.31053 D19 2.75348 -0.01443 -0.00508 -0.06701 -0.07154 2.68194 D20 -1.72526 -0.00791 -0.00286 -0.02037 -0.02377 -1.74903 D21 -0.01527 -0.00255 0.00283 0.00034 0.00313 -0.01213 D22 3.12726 -0.00175 0.00097 -0.00437 -0.00340 3.12386 D23 -3.09917 0.00160 0.00358 0.02117 0.02457 -3.07460 D24 0.04335 0.00240 0.00172 0.01647 0.01804 0.06139 D25 -2.97012 0.03291 -0.00226 0.10821 0.10682 -2.86331 D26 1.49723 0.02222 -0.00567 0.04886 0.03959 1.53681 D27 -0.28178 -0.00991 -0.01200 -0.06887 -0.07814 -0.35993 D28 0.11469 0.02491 -0.00287 0.08717 0.08518 0.19987 D29 -1.70114 0.01421 -0.00628 0.02783 0.01795 -1.68320 D30 2.80303 -0.01791 -0.01261 -0.08991 -0.09978 2.70325 D31 0.01626 0.00228 -0.00006 0.00714 0.00706 0.02332 D32 -3.13714 0.00102 -0.00098 -0.00020 -0.00114 -3.13827 D33 -3.12628 0.00147 0.00184 0.01193 0.01367 -3.11261 D34 0.00351 0.00021 0.00092 0.00459 0.00547 0.00898 D35 0.61111 0.07271 -0.00670 0.20676 0.19682 0.80793 D36 -2.95731 0.03121 -0.01474 0.04670 0.03429 -2.92301 D37 -1.16651 0.02252 -0.01411 0.06038 0.04717 -1.11933 D38 -2.98127 0.04225 -0.01182 0.15803 0.14621 -2.83506 Item Value Threshold Converged? Maximum Force 0.143070 0.000450 NO RMS Force 0.027933 0.000300 NO Maximum Displacement 0.521119 0.001800 NO RMS Displacement 0.103771 0.001200 NO Predicted change in Energy=-8.270904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474808 -2.827294 0.081352 2 6 0 -2.087895 -2.850460 0.015150 3 6 0 -1.350894 -1.639123 -0.088859 4 6 0 -2.048230 -0.431896 -0.093751 5 6 0 -3.449662 -0.407836 -0.011739 6 6 0 -4.162725 -1.599145 0.061365 7 1 0 0.785795 -2.470669 0.084037 8 1 0 -4.041854 -3.756401 0.154803 9 1 0 -1.548382 -3.797477 0.037703 10 6 0 0.134106 -1.686440 -0.293199 11 6 0 -1.303707 0.861386 -0.083704 12 1 0 -3.970585 0.552171 -0.000714 13 1 0 -5.250822 -1.590995 0.122192 14 16 0 1.079168 -0.123324 -0.410659 15 1 0 -1.878894 1.748435 0.180329 16 1 0 -1.150460 1.033313 -1.203190 17 1 0 0.220129 -1.987227 -1.406995 18 8 0 0.104041 1.137106 0.339849 19 8 0 2.329926 -0.115778 0.319033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388685 0.000000 3 C 2.439618 1.421733 0.000000 4 C 2.793514 2.421339 1.394166 0.000000 5 C 2.421379 2.796702 2.434511 1.404036 0.000000 6 C 1.407828 2.423395 2.816125 2.420252 1.390331 7 H 4.275503 2.899497 2.299304 3.495697 4.712064 8 H 1.090952 2.158284 3.432711 3.884411 3.404602 9 H 2.157378 1.090149 2.171062 3.405034 3.886769 10 C 3.803433 2.527313 1.499740 2.525124 3.815422 11 C 4.283373 3.795065 2.500959 1.492312 2.494238 12 H 3.416624 3.888788 3.416478 2.161595 1.092289 13 H 2.164331 3.406144 3.905931 3.412732 2.159163 14 S 5.319044 4.201056 2.882083 3.158523 4.555259 15 H 4.847065 4.606604 3.439011 2.204006 2.674642 16 H 4.685823 4.176940 2.902382 2.045406 2.963578 17 H 4.071050 2.845108 2.080089 3.047805 4.231853 18 O 5.347097 4.561874 3.163554 2.698527 3.890920 19 O 6.411221 5.204611 4.004421 4.408919 5.796408 6 7 8 9 10 6 C 0.000000 7 H 5.024731 0.000000 8 H 2.162659 4.996430 0.000000 9 H 3.415847 2.685321 2.496559 0.000000 10 C 4.312319 1.087207 4.682317 2.719695 0.000000 11 C 3.774817 3.936590 5.373852 4.666862 2.933020 12 H 2.160772 5.636301 4.311967 4.978753 4.684594 13 H 1.089827 6.100494 2.480251 4.310889 5.401770 14 S 5.466105 2.416778 6.304274 4.539212 1.830374 15 H 4.054175 4.991060 5.914581 5.557582 4.009335 16 H 4.195554 4.205226 5.757227 5.003468 3.142491 17 H 4.638544 1.666394 4.871723 2.914066 1.156898 18 O 5.076408 3.680526 6.416315 5.212667 2.893798 19 O 6.664930 2.825787 7.340347 5.354934 2.768290 11 12 13 14 15 11 C 0.000000 12 H 2.686027 0.000000 13 H 4.651482 2.499456 0.000000 14 S 2.598970 5.111199 6.519722 0.000000 15 H 1.089684 2.416401 4.746059 3.550054 0.000000 16 H 1.142931 3.103313 5.045454 2.633848 1.719343 17 H 3.491098 5.097867 5.694446 2.281396 4.569537 18 O 1.495718 4.130460 6.013690 1.761483 2.081153 19 O 3.784221 6.343881 7.725461 1.448068 4.605290 16 17 18 19 16 H 0.000000 17 H 3.323208 0.000000 18 O 1.991359 3.581396 0.000000 19 O 3.968709 3.306469 2.554352 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090907 -0.947775 -0.133028 2 6 0 1.816963 -1.500076 -0.111166 3 6 0 0.671675 -0.666039 0.007245 4 6 0 0.855133 0.714507 0.071551 5 6 0 2.142424 1.273808 0.034377 6 6 0 3.257414 0.447895 -0.053287 7 1 0 -0.982427 -2.240892 -0.258426 8 1 0 3.970871 -1.587078 -0.217476 9 1 0 1.680316 -2.579430 -0.180072 10 6 0 -0.686064 -1.283630 0.163280 11 6 0 -0.326431 1.626019 0.078327 12 1 0 2.257509 2.359448 0.069558 13 1 0 4.260861 0.872303 -0.079632 14 16 0 -2.158146 -0.204427 0.299528 15 1 0 -0.129002 2.675232 -0.139816 16 1 0 -0.552905 1.680898 1.197251 17 1 0 -0.669856 -1.639582 1.263939 18 8 0 -1.725319 1.361814 -0.380451 19 8 0 -3.304325 -0.644104 -0.468495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4477929 0.6437248 0.5231533 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 336.5812057300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001439 0.003799 0.008211 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.294613128143E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9991 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 -0.002095797 0.002526401 0.000395559 2 6 0.009101824 0.005705247 -0.002305401 3 6 0.013555376 -0.016610733 0.008966993 4 6 0.017019517 0.002917678 0.030413034 5 6 -0.003099889 0.000937291 -0.000630050 6 6 0.000333773 -0.002588277 -0.000381911 7 1 -0.008904138 -0.004868457 0.019031403 8 1 0.001038144 0.000469624 0.000137331 9 1 -0.000865174 0.000768444 0.000389974 10 6 -0.005845090 0.004586033 -0.038583338 11 6 0.032067550 0.028221005 -0.048876177 12 1 -0.000244551 -0.001581004 0.000237754 13 1 0.000781536 0.000421247 -0.000334365 14 16 -0.005899106 0.021894895 -0.001957344 15 1 0.001153482 0.001254269 0.017143935 16 1 -0.006655940 0.005292390 -0.000917229 17 1 -0.001567409 0.000566768 0.008453719 18 8 -0.042537418 -0.042962109 0.000051917 19 8 0.002663308 -0.006950712 0.008764194 ------------------------------------------------------------------- Cartesian Forces: Max 0.048876177 RMS 0.015038731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050577673 RMS 0.011155432 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.13D-02 DEPred=-8.27D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 7.1352D-01 1.7190D+00 Trust test= 8.62D-01 RLast= 5.73D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00234 0.00741 0.01230 0.01980 Eigenvalues --- 0.01994 0.02127 0.02155 0.02163 0.02260 Eigenvalues --- 0.02315 0.02712 0.03077 0.04059 0.06811 Eigenvalues --- 0.07308 0.08810 0.13797 0.14160 0.15311 Eigenvalues --- 0.15583 0.15997 0.16000 0.16002 0.16009 Eigenvalues --- 0.19067 0.19271 0.21999 0.22131 0.22637 Eigenvalues --- 0.24542 0.24618 0.25212 0.31012 0.32122 Eigenvalues --- 0.33576 0.33641 0.33680 0.33686 0.33735 Eigenvalues --- 0.39229 0.40142 0.41175 0.42288 0.43738 Eigenvalues --- 0.45649 0.48479 0.49791 0.50589 0.84644 Eigenvalues --- 5.35597 RFO step: Lambda=-5.45042197D-02 EMin= 2.26063747D-03 Quartic linear search produced a step of 0.52279. Iteration 1 RMS(Cart)= 0.18754170 RMS(Int)= 0.04176264 Iteration 2 RMS(Cart)= 0.10713620 RMS(Int)= 0.01200408 Iteration 3 RMS(Cart)= 0.01212893 RMS(Int)= 0.00758565 Iteration 4 RMS(Cart)= 0.00010139 RMS(Int)= 0.00758533 Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.00758533 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00758533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00023 0.00446 -0.00287 0.00158 2.62581 R2 2.66041 -0.00294 0.00023 -0.01069 -0.01046 2.64995 R3 2.06160 -0.00093 -0.00175 -0.00231 -0.00406 2.05754 R4 2.68669 -0.00988 -0.00123 -0.01911 -0.02036 2.66633 R5 2.06008 -0.00109 -0.00117 -0.00290 -0.00407 2.05602 R6 2.63459 0.01108 -0.00458 0.04482 0.04023 2.67482 R7 2.83410 -0.01465 0.01626 -0.01704 -0.00078 2.83332 R8 2.65324 0.00303 0.00393 0.00816 0.01210 2.66534 R9 2.82006 -0.00391 -0.02782 0.01125 -0.01657 2.80349 R10 2.62735 -0.00081 0.00411 -0.00430 -0.00017 2.62718 R11 2.06413 -0.00127 -0.00151 -0.00380 -0.00531 2.05882 R12 2.05947 -0.00080 -0.00199 -0.00188 -0.00387 2.05560 R13 2.05452 0.00478 0.00181 0.01485 0.01665 2.07118 R14 2.18622 -0.00840 0.01430 -0.02329 -0.00899 2.17723 R15 2.05920 0.00457 -0.00085 0.01617 0.01532 2.07452 R16 2.15983 0.00080 0.00191 0.00109 0.00300 2.16283 R17 2.82650 -0.04630 -0.15705 -0.20642 -0.36347 2.46302 R18 3.32872 -0.01538 -0.03317 -0.07089 -0.10406 3.22466 R19 2.73645 0.00668 -0.07263 0.11214 0.03951 2.77597 A1 2.09658 0.00148 0.00053 0.00253 0.00299 2.09957 A2 2.10379 -0.00140 -0.00137 -0.00416 -0.00551 2.09828 A3 2.08281 -0.00009 0.00085 0.00165 0.00253 2.08533 A4 2.10249 0.00148 -0.00309 0.01136 0.00818 2.11067 A5 2.10339 -0.00116 -0.00032 -0.00789 -0.00819 2.09521 A6 2.07729 -0.00033 0.00340 -0.00350 -0.00007 2.07722 A7 2.07002 0.00027 0.00459 -0.00648 -0.00198 2.06804 A8 2.09021 -0.01218 0.01435 -0.07262 -0.05821 2.03201 A9 2.12012 0.01192 -0.01873 0.07874 0.06005 2.18016 A10 2.11051 -0.00346 -0.00049 -0.01560 -0.01622 2.09429 A11 2.09539 0.00663 0.00588 0.04278 0.04850 2.14389 A12 2.07457 -0.00331 -0.00607 -0.02789 -0.03398 2.04059 A13 2.09475 0.00006 -0.00197 0.00912 0.00711 2.10186 A14 2.08481 0.00099 0.00360 -0.00084 0.00274 2.08755 A15 2.10361 -0.00105 -0.00164 -0.00833 -0.00997 2.09364 A16 2.09166 0.00013 0.00031 -0.00123 -0.00096 2.09071 A17 2.08701 0.00038 0.00095 0.00219 0.00314 2.09015 A18 2.10434 -0.00052 -0.00132 -0.00106 -0.00240 2.10194 A19 2.17609 -0.03180 -0.02207 -0.17158 -0.19258 1.98352 A20 1.78544 0.00363 0.04656 -0.00476 0.04323 1.82868 A21 1.67291 0.00941 -0.00300 0.04681 0.04692 1.71984 A22 2.03059 0.01583 0.01518 0.02057 -0.00017 2.03041 A23 1.76264 0.01583 0.05715 0.08605 0.15883 1.92147 A24 2.25393 -0.05058 -0.05725 -0.19205 -0.26044 1.99348 A25 1.75753 -0.00082 0.00021 0.03990 0.03225 1.78978 A26 1.85264 0.01424 0.00113 0.02032 -0.01493 1.83772 A27 1.69455 0.02029 0.01973 0.13774 0.17983 1.87438 A28 1.83354 0.00277 -0.00393 0.01168 0.00775 1.84128 A29 1.84260 0.01529 0.12482 -0.02152 0.10330 1.94589 D1 -0.01279 -0.00024 -0.00148 0.00046 -0.00095 -0.01374 D2 3.13354 0.00048 0.00195 0.00725 0.00918 -3.14046 D3 3.13479 -0.00050 -0.00223 -0.00401 -0.00625 3.12854 D4 -0.00207 0.00022 0.00120 0.00277 0.00388 0.00181 D5 -0.01090 -0.00103 -0.00374 -0.01075 -0.01458 -0.02548 D6 -3.13269 -0.00015 0.00051 -0.00476 -0.00445 -3.13714 D7 3.12478 -0.00077 -0.00301 -0.00635 -0.00935 3.11543 D8 0.00299 0.00010 0.00125 -0.00036 0.00078 0.00377 D9 0.02369 0.00173 0.00668 0.01705 0.02381 0.04750 D10 -3.03822 0.00110 0.00478 0.01833 0.02289 -3.01533 D11 -3.12257 0.00102 0.00331 0.01035 0.01376 -3.10881 D12 0.09871 0.00039 0.00141 0.01163 0.01284 0.11155 D13 -0.01125 -0.00206 -0.00676 -0.02482 -0.03156 -0.04281 D14 3.05028 -0.00430 -0.01849 -0.03664 -0.05558 2.99471 D15 3.04922 -0.00258 -0.00310 -0.03343 -0.03648 3.01275 D16 -0.17243 -0.00482 -0.01483 -0.04524 -0.06050 -0.23292 D17 -0.54169 -0.00679 -0.03419 -0.03473 -0.06760 -0.60928 D18 1.31053 -0.00539 -0.00922 -0.05139 -0.06196 1.24857 D19 2.68194 -0.00684 -0.03740 -0.02915 -0.06520 2.61674 D20 -1.74903 -0.00544 -0.01243 -0.04581 -0.05956 -1.80859 D21 -0.01213 0.00089 0.00164 0.01513 0.01687 0.00474 D22 3.12386 0.00004 -0.00177 0.00629 0.00461 3.12848 D23 -3.07460 0.00265 0.01284 0.02362 0.03581 -3.03880 D24 0.06139 0.00180 0.00943 0.01478 0.02355 0.08494 D25 -2.86331 0.01644 0.05584 0.10520 0.15467 -2.70864 D26 1.53681 0.00240 0.02070 0.00071 0.01227 1.54909 D27 -0.35993 -0.01587 -0.04085 -0.17616 -0.20112 -0.56105 D28 0.19987 0.01422 0.04453 0.09410 0.13200 0.33187 D29 -1.68320 0.00019 0.00938 -0.01038 -0.01039 -1.69359 D30 2.70325 -0.01808 -0.05217 -0.18726 -0.22378 2.47946 D31 0.02332 0.00066 0.00369 0.00304 0.00647 0.02979 D32 -3.13827 -0.00021 -0.00059 -0.00298 -0.00367 3.14124 D33 -3.11261 0.00151 0.00714 0.01195 0.01873 -3.09388 D34 0.00898 0.00064 0.00286 0.00593 0.00859 0.01757 D35 0.80793 0.01829 0.10290 0.09007 0.17258 0.98051 D36 -2.92301 -0.00834 0.01793 -0.16066 -0.13082 -3.05384 D37 -1.11933 0.00022 0.02466 -0.06935 -0.03622 -1.15555 D38 -2.83506 0.02459 0.07644 0.29799 0.37443 -2.46063 Item Value Threshold Converged? Maximum Force 0.050578 0.000450 NO RMS Force 0.011155 0.000300 NO Maximum Displacement 1.270018 0.001800 NO RMS Displacement 0.269194 0.001200 NO Predicted change in Energy=-5.787494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.323094 -2.783179 0.189281 2 6 0 -1.944374 -2.776072 0.016514 3 6 0 -1.248531 -1.570483 -0.214072 4 6 0 -1.978477 -0.357780 -0.207774 5 6 0 -3.377026 -0.377565 -0.026101 6 6 0 -4.046771 -1.582588 0.153175 7 1 0 0.709728 -2.519579 -0.035341 8 1 0 -3.849914 -3.721619 0.354462 9 1 0 -1.387055 -3.710077 0.044233 10 6 0 0.206877 -1.694302 -0.552368 11 6 0 -1.326432 0.973868 -0.257283 12 1 0 -3.931049 0.560394 -0.010030 13 1 0 -5.125335 -1.597899 0.293619 14 16 0 0.909181 -0.139396 -0.311996 15 1 0 -1.897833 1.811810 0.162833 16 1 0 -1.174360 1.297002 -1.344659 17 1 0 0.224585 -2.125550 -1.620610 18 8 0 -0.163733 1.022021 0.329745 19 8 0 1.657861 -0.660658 0.839377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389521 0.000000 3 C 2.436624 1.410961 0.000000 4 C 2.801465 2.428910 1.415453 0.000000 5 C 2.415839 2.794127 2.447218 1.410439 0.000000 6 C 1.402295 2.421395 2.822262 2.430695 1.390243 7 H 4.047665 2.666971 2.183462 3.453918 4.614095 8 H 1.088804 2.153916 3.423129 3.890218 3.398698 9 H 2.151377 1.087997 2.159577 3.413382 3.882083 10 C 3.767810 2.474213 1.499329 2.584725 3.854233 11 C 4.278023 3.810363 2.545910 1.483543 2.466729 12 H 3.404235 3.883244 3.431934 2.166722 1.089480 13 H 2.159594 3.403438 3.910001 3.419357 2.155926 14 S 5.015278 3.899071 2.591008 2.897778 4.302328 15 H 4.811028 4.590451 3.464615 2.202493 2.648976 16 H 4.859825 4.362985 3.083212 2.162733 3.065046 17 H 4.036609 2.794232 2.111047 3.158259 4.309236 18 O 4.947812 4.206460 2.862447 2.342237 3.522885 19 O 5.453222 4.257719 3.222523 3.796210 5.116570 6 7 8 9 10 6 C 0.000000 7 H 4.851574 0.000000 8 H 2.157481 4.731509 0.000000 9 H 3.407663 2.412492 2.482347 0.000000 10 C 4.313211 1.096020 4.624922 2.638162 0.000000 11 C 3.755554 4.049615 5.365612 4.694031 3.091479 12 H 2.152300 5.569891 4.298264 4.971093 4.743439 13 H 1.087777 5.916559 2.478021 4.300956 5.399765 14 S 5.182725 2.404494 5.993786 4.260207 1.723004 15 H 4.017457 5.059603 5.870791 5.546728 4.151402 16 H 4.334315 4.453133 5.935668 5.200490 3.388722 17 H 4.656781 1.704025 4.801030 2.807100 1.152142 18 O 4.679011 3.665945 6.007551 4.895997 2.879910 19 O 5.819249 2.262670 6.319827 4.382091 2.260692 11 12 13 14 15 11 C 0.000000 12 H 2.648796 0.000000 13 H 4.620513 2.485307 0.000000 14 S 2.498062 4.899868 6.237738 0.000000 15 H 1.097791 2.393719 4.696806 3.451375 0.000000 16 H 1.144521 3.150104 5.164746 2.733272 1.749564 17 H 3.724340 5.203610 5.706517 2.475066 4.815406 18 O 1.303377 3.810671 5.610951 1.706418 1.912781 19 O 3.574961 5.783457 6.869353 1.468978 4.383352 16 17 18 19 16 H 0.000000 17 H 3.707703 0.000000 18 O 1.974997 3.723155 0.000000 19 O 4.077245 3.201832 2.531667 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 2.849947 -1.001587 -0.200031 2 6 0 1.565956 -1.503858 -0.027232 3 6 0 0.471823 -0.639311 0.187806 4 6 0 0.700428 0.757385 0.165745 5 6 0 2.007577 1.255124 -0.015797 6 6 0 3.077019 0.382050 -0.179534 7 1 0 -0.994446 -2.248636 0.021564 8 1 0 3.687789 -1.679881 -0.353109 9 1 0 1.394568 -2.578159 -0.042810 10 6 0 -0.835656 -1.289601 0.527820 11 6 0 -0.398888 1.753055 0.198086 12 1 0 2.174644 2.331347 -0.044057 13 1 0 4.085115 0.765853 -0.319876 14 16 0 -2.063023 -0.108709 0.267421 15 1 0 -0.176717 2.737961 -0.232893 16 1 0 -0.664988 2.009903 1.281206 17 1 0 -0.697318 -1.683794 1.601554 18 8 0 -1.493878 1.359802 -0.389400 19 8 0 -2.559813 -0.884152 -0.877037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1686802 0.7774644 0.6094704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7585095118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.018622 0.011820 0.002213 Ang= 2.54 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) = -0.254688579713E-01 A.U. after 20 cycles NFock= 19 Conv=0.53D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415880 0.000369367 0.000743234 2 6 0.001160425 0.001992895 -0.002297339 3 6 -0.014223182 -0.006484373 -0.000367504 4 6 -0.012659757 -0.020886545 0.009050275 5 6 0.004982532 -0.002256619 -0.000690615 6 6 -0.000591208 -0.002529535 0.001080187 7 1 0.005180753 -0.001967320 0.011064252 8 1 0.000147224 -0.000605793 0.000298090 9 1 -0.000308807 -0.001190481 0.000655479 10 6 -0.065823489 -0.030187412 -0.051110669 11 6 -0.072510186 0.018663260 -0.069565046 12 1 -0.000046652 -0.000145838 -0.000425179 13 1 -0.000534009 0.000178122 -0.000483409 14 16 0.057847930 0.011204573 0.008191757 15 1 -0.011729714 0.004006456 0.007780310 16 1 -0.008685281 -0.002633442 0.000863369 17 1 0.005336964 0.011989070 0.011574653 18 8 0.087652744 -0.002609751 0.052318555 19 8 0.028219596 0.023093367 0.021319601 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652744 RMS 0.025059877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.334167413 RMS 0.059810690 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 3.99D-03 DEPred=-5.79D-02 R=-6.90D-02 Trust test=-6.90D-02 RLast= 8.29D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49446. Iteration 1 RMS(Cart)= 0.12479647 RMS(Int)= 0.01235923 Iteration 2 RMS(Cart)= 0.01803516 RMS(Int)= 0.00166825 Iteration 3 RMS(Cart)= 0.00039440 RMS(Int)= 0.00165280 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00165280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62581 -0.00908 -0.00078 0.00000 -0.00078 2.62504 R2 2.64995 -0.01532 0.00517 0.00000 0.00517 2.65512 R3 2.05754 0.00050 0.00201 0.00000 0.00201 2.05955 R4 2.66633 0.00314 0.01007 0.00000 0.01007 2.67640 R5 2.05602 0.00088 0.00201 0.00000 0.00201 2.05803 R6 2.67482 0.00083 -0.01989 0.00000 -0.01989 2.65493 R7 2.83332 -0.04560 0.00038 0.00000 0.00038 2.83370 R8 2.66534 0.00859 -0.00598 0.00000 -0.00598 2.65936 R9 2.80349 0.08124 0.00819 0.00000 0.00819 2.81168 R10 2.62718 -0.00029 0.00008 0.00000 0.00008 2.62726 R11 2.05882 -0.00011 0.00263 0.00000 0.00263 2.06144 R12 2.05560 0.00046 0.00192 0.00000 0.00192 2.05752 R13 2.07118 0.00908 -0.00823 0.00000 -0.00823 2.06294 R14 2.17723 -0.01514 0.00444 0.00000 0.00444 2.18168 R15 2.07452 0.01214 -0.00757 0.00000 -0.00757 2.06695 R16 2.16283 -0.00272 -0.00149 0.00000 -0.00149 2.16135 R17 2.46302 0.19300 0.17972 0.00000 0.17972 2.64275 R18 3.22466 0.01967 0.05145 0.00000 0.05145 3.27611 R19 2.77597 0.02290 -0.01954 0.00000 -0.01954 2.75643 A1 2.09957 -0.01067 -0.00148 0.00000 -0.00146 2.09810 A2 2.09828 0.00491 0.00272 0.00000 0.00272 2.10100 A3 2.08533 0.00576 -0.00125 0.00000 -0.00126 2.08408 A4 2.11067 0.00753 -0.00404 0.00000 -0.00402 2.10665 A5 2.09521 -0.00487 0.00405 0.00000 0.00404 2.09925 A6 2.07722 -0.00269 0.00004 0.00000 0.00003 2.07725 A7 2.06804 0.01720 0.00098 0.00000 0.00100 2.06904 A8 2.03201 -0.03247 0.02878 0.00000 0.02876 2.06077 A9 2.18016 0.01433 -0.02969 0.00000 -0.02970 2.15046 A10 2.09429 -0.04037 0.00802 0.00000 0.00805 2.10233 A11 2.14389 0.14514 -0.02398 0.00000 -0.02396 2.11993 A12 2.04059 -0.10381 0.01680 0.00000 0.01680 2.05739 A13 2.10186 0.02706 -0.00352 0.00000 -0.00350 2.09836 A14 2.08755 -0.01352 -0.00135 0.00000 -0.00135 2.08620 A15 2.09364 -0.01359 0.00493 0.00000 0.00493 2.09857 A16 2.09071 -0.00094 0.00047 0.00000 0.00048 2.09119 A17 2.09015 0.00081 -0.00155 0.00000 -0.00155 2.08860 A18 2.10194 0.00018 0.00119 0.00000 0.00119 2.10313 A19 1.98352 -0.00079 0.09522 0.00000 0.09502 2.07853 A20 1.82868 0.01403 -0.02138 0.00000 -0.02170 1.80698 A21 1.71984 0.00387 -0.02320 0.00000 -0.02380 1.69603 A22 2.03041 -0.09153 0.00008 0.00000 0.00813 2.03855 A23 1.92147 -0.04198 -0.07854 0.00000 -0.08246 1.83901 A24 1.99348 0.24330 0.12878 0.00000 0.13255 2.12603 A25 1.78978 0.01986 -0.01595 0.00000 -0.01492 1.77486 A26 1.83772 -0.11220 0.00738 0.00000 0.01544 1.85315 A27 1.87438 -0.03999 -0.08892 0.00000 -0.09387 1.78051 A28 1.84128 -0.03489 -0.00383 0.00000 -0.00383 1.83745 A29 1.94589 0.33417 -0.05108 0.00000 -0.05108 1.89482 D1 -0.01374 0.00484 0.00047 0.00000 0.00046 -0.01328 D2 -3.14046 0.00794 -0.00454 0.00000 -0.00454 3.13818 D3 3.12854 -0.00027 0.00309 0.00000 0.00309 3.13164 D4 0.00181 0.00284 -0.00192 0.00000 -0.00190 -0.00009 D5 -0.02548 -0.00317 0.00721 0.00000 0.00723 -0.01825 D6 -3.13714 -0.00481 0.00220 0.00000 0.00225 -3.13489 D7 3.11543 0.00189 0.00462 0.00000 0.00462 3.12005 D8 0.00377 0.00025 -0.00039 0.00000 -0.00036 0.00341 D9 0.04750 0.00313 -0.01177 0.00000 -0.01179 0.03571 D10 -3.01533 0.01486 -0.01132 0.00000 -0.01128 -3.02661 D11 -3.10881 0.00004 -0.00680 0.00000 -0.00682 -3.11563 D12 0.11155 0.01177 -0.00635 0.00000 -0.00631 0.10524 D13 -0.04281 -0.01070 0.01560 0.00000 0.01559 -0.02721 D14 2.99471 -0.00585 0.02748 0.00000 0.02758 3.02228 D15 3.01275 -0.02577 0.01804 0.00000 0.01801 3.03076 D16 -0.23292 -0.02092 0.02991 0.00000 0.03000 -0.20293 D17 -0.60928 -0.01257 0.03342 0.00000 0.03318 -0.57611 D18 1.24857 -0.00089 0.03064 0.00000 0.03089 1.27946 D19 2.61674 0.00006 0.03224 0.00000 0.03199 2.64873 D20 -1.80859 0.01175 0.02945 0.00000 0.02969 -1.77889 D21 0.00474 0.01214 -0.00834 0.00000 -0.00837 -0.00363 D22 3.12848 0.00894 -0.00228 0.00000 -0.00230 3.12617 D23 -3.03880 -0.00682 -0.01770 0.00000 -0.01756 -3.05636 D24 0.08494 -0.01002 -0.01164 0.00000 -0.01150 0.07344 D25 -2.70864 -0.04436 -0.07648 0.00000 -0.07538 -2.78402 D26 1.54909 0.02005 -0.00607 0.00000 -0.00434 1.54474 D27 -0.56105 -0.06605 0.09944 0.00000 0.09652 -0.46453 D28 0.33187 -0.03667 -0.06527 0.00000 -0.06411 0.26776 D29 -1.69359 0.02773 0.00514 0.00000 0.00693 -1.68666 D30 2.47946 -0.05836 0.11065 0.00000 0.10779 2.58726 D31 0.02979 -0.00507 -0.00320 0.00000 -0.00314 0.02665 D32 3.14124 -0.00341 0.00182 0.00000 0.00184 -3.14010 D33 -3.09388 -0.00187 -0.00926 0.00000 -0.00918 -3.10307 D34 0.01757 -0.00020 -0.00425 0.00000 -0.00420 0.01336 D35 0.98051 0.05565 -0.08534 0.00000 -0.08136 0.89915 D36 -3.05384 0.01997 0.06469 0.00000 0.06247 -2.99136 D37 -1.15555 -0.02113 0.01791 0.00000 0.01615 -1.13940 D38 -2.46063 -0.08880 -0.18514 0.00000 -0.18514 -2.64577 Item Value Threshold Converged? Maximum Force 0.334167 0.000450 NO RMS Force 0.059811 0.000300 NO Maximum Displacement 0.717736 0.001800 NO RMS Displacement 0.136131 0.001200 NO Predicted change in Energy=-2.576405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401913 -2.806750 0.140709 2 6 0 -2.018276 -2.813398 0.017706 3 6 0 -1.301731 -1.603843 -0.153811 4 6 0 -2.016363 -0.394245 -0.153086 5 6 0 -3.417126 -0.393425 -0.017888 6 6 0 -4.108438 -1.592619 0.112153 7 1 0 0.747213 -2.501763 0.012613 8 1 0 -3.948846 -3.741451 0.263210 9 1 0 -1.469282 -3.753624 0.042886 10 6 0 0.169583 -1.688421 -0.430720 11 6 0 -1.318921 0.919824 -0.177148 12 1 0 -3.955470 0.555262 -0.004730 13 1 0 -5.192290 -1.597243 0.215632 14 16 0 0.996221 -0.132344 -0.372470 15 1 0 -1.889687 1.787437 0.166123 16 1 0 -1.170058 1.163725 -1.284614 17 1 0 0.218006 -2.056364 -1.523939 18 8 0 -0.026045 1.077663 0.332074 19 8 0 2.037671 -0.380073 0.618308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389109 0.000000 3 C 2.438133 1.416290 0.000000 4 C 2.797542 2.425174 1.404930 0.000000 5 C 2.418578 2.795409 2.441000 1.407272 0.000000 6 C 1.405029 2.422395 2.819302 2.425536 1.390284 7 H 4.162291 2.782997 2.243240 3.479431 4.667733 8 H 1.089866 2.156074 3.427899 3.887361 3.401620 9 H 2.154344 1.089061 2.165253 3.409271 3.884420 10 C 3.785865 2.500677 1.499532 2.555451 3.835612 11 C 4.281033 3.803158 2.523834 1.487879 2.480413 12 H 3.410382 3.886012 3.424367 2.164187 1.090869 13 H 2.161937 3.404786 3.908066 3.416089 2.157525 14 S 5.172947 4.053083 2.737463 3.031895 4.435259 15 H 4.836737 4.605023 3.456708 2.208546 2.668912 16 H 4.772567 4.270014 2.992572 2.103298 3.013076 17 H 4.054373 2.819703 2.095621 3.103914 4.271737 18 O 5.149930 4.382712 3.008976 2.522551 3.712951 19 O 5.975444 4.767861 3.639421 4.126796 5.491787 6 7 8 9 10 6 C 0.000000 7 H 4.941031 0.000000 8 H 2.160038 4.863393 0.000000 9 H 3.411727 2.545765 2.489363 0.000000 10 C 4.313392 1.091662 4.653808 2.678665 0.000000 11 C 3.765298 4.001522 5.370093 4.681040 3.013782 12 H 2.156491 5.609004 4.305064 4.974926 4.715044 13 H 1.088790 6.011411 2.479122 4.305880 5.401459 14 S 5.331492 2.413388 6.154952 4.400556 1.762980 15 H 4.043581 5.037265 5.900691 5.558352 4.083919 16 H 4.264091 4.335266 5.846210 5.102167 3.264737 17 H 4.648653 1.685062 4.836949 2.860520 1.154494 18 O 4.883104 3.675905 6.214256 5.050535 2.875995 19 O 6.284991 2.556114 6.874834 4.900069 2.510376 11 12 13 14 15 11 C 0.000000 12 H 2.667213 0.000000 13 H 4.636042 2.492300 0.000000 14 S 2.550508 5.012711 6.386663 0.000000 15 H 1.093782 2.411411 4.729238 3.507720 0.000000 16 H 1.143735 3.125196 5.104119 2.684132 1.735373 17 H 3.610220 5.152328 5.701596 2.373469 4.698242 18 O 1.398481 3.978281 5.818829 1.733645 2.001119 19 O 3.686352 6.097603 7.342750 1.458639 4.508515 16 17 18 19 16 H 0.000000 17 H 3.514679 0.000000 18 O 1.982385 3.650544 0.000000 19 O 4.036576 3.272668 2.542803 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 2.973838 -0.981896 -0.180431 2 6 0 1.691946 -1.506534 -0.074920 3 6 0 0.573999 -0.654606 0.099119 4 6 0 0.784906 0.734261 0.118947 5 6 0 2.084958 1.260057 0.001403 6 6 0 3.175294 0.407751 -0.131383 7 1 0 -0.989635 -2.250497 -0.101652 8 1 0 3.831370 -1.642907 -0.304967 9 1 0 1.534238 -2.583333 -0.115992 10 6 0 -0.761346 -1.286363 0.356668 11 6 0 -0.353178 1.692266 0.146788 12 1 0 2.229937 2.341246 0.004088 13 1 0 4.183176 0.809698 -0.221253 14 16 0 -2.109020 -0.151030 0.302894 15 1 0 -0.145160 2.714844 -0.180964 16 1 0 -0.591358 1.847863 1.254574 17 1 0 -0.677642 -1.660559 1.445625 18 8 0 -1.607221 1.362670 -0.377131 19 8 0 -2.974418 -0.756357 -0.703234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3038852 0.7025695 0.5619877 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 340.3030659244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008760 0.004121 0.002473 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.010103 -0.008037 0.000410 Ang= -1.48 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) = -0.500433291350E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770427 0.001454439 0.000517482 2 6 0.005380636 0.003957263 -0.002654569 3 6 0.000936749 -0.010660642 0.004220783 4 6 0.005618739 -0.006491050 0.020873630 5 6 0.001073755 -0.000752536 -0.000580059 6 6 -0.000121883 -0.002572771 0.000289880 7 1 -0.002118911 -0.002288246 0.014989698 8 1 0.000567784 -0.000083280 0.000196740 9 1 -0.000597964 -0.000202225 0.000499974 10 6 -0.035903331 -0.011764058 -0.035877390 11 6 -0.005852731 0.019346132 -0.049265903 12 1 -0.000106936 -0.000821353 -0.000066494 13 1 0.000094228 0.000306993 -0.000432409 14 16 0.027371264 0.017137482 0.001835611 15 1 -0.004133210 0.001069246 0.012699291 16 1 -0.008288894 0.001398513 0.000438488 17 1 0.002176040 0.006345083 0.010154729 18 8 0.005804443 -0.020564003 0.015601545 19 8 0.010870649 0.005185013 0.006558974 ------------------------------------------------------------------- Cartesian Forces: Max 0.049265903 RMS 0.012447583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.147192038 RMS 0.023597057 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00283 0.00743 0.01217 0.01982 Eigenvalues --- 0.01995 0.02126 0.02156 0.02164 0.02262 Eigenvalues --- 0.02319 0.02736 0.03457 0.04569 0.06631 Eigenvalues --- 0.07645 0.11890 0.12965 0.14151 0.15050 Eigenvalues --- 0.15995 0.15999 0.16002 0.16007 0.16525 Eigenvalues --- 0.18865 0.21683 0.21998 0.22320 0.23102 Eigenvalues --- 0.24535 0.24771 0.25647 0.31025 0.32566 Eigenvalues --- 0.33622 0.33647 0.33679 0.33683 0.33765 Eigenvalues --- 0.39301 0.40339 0.41061 0.42283 0.43630 Eigenvalues --- 0.45954 0.48534 0.49826 0.73548 0.99280 Eigenvalues --- 6.25242 RFO step: Lambda=-4.98555261D-02 EMin= 2.26547879D-03 Quartic linear search produced a step of -0.00045. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.11902769 RMS(Int)= 0.01139611 Iteration 2 RMS(Cart)= 0.02960994 RMS(Int)= 0.00315865 Iteration 3 RMS(Cart)= 0.00062836 RMS(Int)= 0.00313909 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00313909 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00313909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 -0.00403 0.00000 0.00283 0.00281 2.62785 R2 2.65512 -0.00861 0.00000 -0.00455 -0.00458 2.65054 R3 2.05955 -0.00019 0.00000 -0.00280 -0.00280 2.05675 R4 2.67640 -0.00367 0.00000 -0.02115 -0.02113 2.65527 R5 2.05803 -0.00012 0.00000 -0.00333 -0.00333 2.05470 R6 2.65493 0.00361 -0.00001 -0.00950 -0.00948 2.64545 R7 2.83370 -0.03275 0.00000 -0.02444 -0.02444 2.80927 R8 2.65936 0.00526 0.00000 0.00395 0.00396 2.66332 R9 2.81168 0.03310 0.00000 -0.00271 -0.00271 2.80898 R10 2.62726 -0.00038 0.00000 0.00197 0.00196 2.62921 R11 2.06144 -0.00066 0.00000 -0.00421 -0.00421 2.05723 R12 2.05752 -0.00014 0.00000 -0.00276 -0.00276 2.05476 R13 2.06294 0.00667 0.00000 0.01358 0.01358 2.07652 R14 2.18168 -0.01155 0.00000 -0.02615 -0.02615 2.15553 R15 2.06695 0.00699 0.00000 0.02231 0.02230 2.08925 R16 2.16135 -0.00121 0.00000 -0.00130 -0.00131 2.16004 R17 2.64275 0.04966 0.00008 -0.03346 -0.03338 2.60936 R18 3.27611 0.00356 0.00002 -0.02406 -0.02403 3.25208 R19 2.75643 0.01134 -0.00001 0.03641 0.03641 2.79283 A1 2.09810 -0.00444 0.00000 0.00041 0.00035 2.09846 A2 2.10100 0.00168 0.00000 -0.00391 -0.00390 2.09710 A3 2.08408 0.00276 0.00000 0.00353 0.00354 2.08762 A4 2.10665 0.00411 0.00000 -0.00281 -0.00282 2.10383 A5 2.09925 -0.00277 0.00000 -0.00234 -0.00233 2.09691 A6 2.07725 -0.00135 0.00000 0.00512 0.00513 2.08237 A7 2.06904 0.00861 0.00000 0.01105 0.01103 2.08007 A8 2.06077 -0.02019 0.00001 0.00157 0.00153 2.06230 A9 2.15046 0.01139 -0.00001 -0.01373 -0.01379 2.13667 A10 2.10233 -0.02027 0.00000 -0.00619 -0.00635 2.09599 A11 2.11993 0.06723 -0.00001 0.00149 0.00125 2.12118 A12 2.05739 -0.04683 0.00001 0.00763 0.00742 2.06481 A13 2.09836 0.01249 0.00000 -0.00079 -0.00079 2.09757 A14 2.08620 -0.00574 0.00000 0.00520 0.00520 2.09140 A15 2.09857 -0.00675 0.00000 -0.00446 -0.00446 2.09411 A16 2.09119 -0.00054 0.00000 -0.00203 -0.00207 2.08912 A17 2.08860 0.00063 0.00000 0.00369 0.00371 2.09231 A18 2.10313 -0.00009 0.00000 -0.00164 -0.00162 2.10150 A19 2.07853 -0.01661 0.00004 -0.11793 -0.11558 1.96296 A20 1.80698 0.00927 -0.00001 0.11717 0.11959 1.92657 A21 1.69603 0.00642 -0.00001 0.06337 0.06833 1.76436 A22 2.03855 -0.04086 0.00000 -0.02253 -0.03606 2.00249 A23 1.83901 -0.00265 -0.00003 0.10189 0.10769 1.94670 A24 2.12603 0.07504 0.00006 -0.15479 -0.16106 1.96497 A25 1.77486 0.00654 -0.00001 0.00078 0.00093 1.77579 A26 1.85315 -0.03813 0.00000 -0.01346 -0.03004 1.82311 A27 1.78051 -0.00275 -0.00004 0.15279 0.15869 1.93921 A28 1.83745 -0.00818 0.00000 -0.00844 -0.00844 1.82901 A29 1.89482 0.14719 -0.00002 0.17108 0.17105 2.06587 D1 -0.01328 0.00120 0.00000 0.00885 0.00894 -0.00434 D2 3.13818 0.00191 0.00000 0.01145 0.01151 -3.13350 D3 3.13164 -0.00011 0.00000 -0.00025 -0.00018 3.13146 D4 -0.00009 0.00060 0.00000 0.00235 0.00239 0.00230 D5 -0.01825 -0.00116 0.00000 -0.01093 -0.01090 -0.02915 D6 -3.13489 -0.00138 0.00000 -0.01195 -0.01199 3.13631 D7 3.12005 0.00014 0.00000 -0.00193 -0.00184 3.11821 D8 0.00341 -0.00009 0.00000 -0.00295 -0.00293 0.00048 D9 0.03571 0.00142 -0.00001 0.00900 0.00899 0.04469 D10 -3.02661 0.00331 -0.00001 0.02487 0.02494 -3.00167 D11 -3.11563 0.00071 0.00000 0.00640 0.00640 -3.10923 D12 0.10524 0.00260 0.00000 0.02226 0.02235 0.12759 D13 -0.02721 -0.00348 0.00001 -0.02456 -0.02452 -0.05173 D14 3.02228 -0.00433 0.00001 0.01392 0.01379 3.03607 D15 3.03076 -0.00700 0.00001 -0.04048 -0.04038 2.99039 D16 -0.20293 -0.00785 0.00001 -0.00199 -0.00206 -0.20499 D17 -0.57611 -0.00779 0.00002 -0.06330 -0.06117 -0.63728 D18 1.27946 -0.00082 0.00001 0.04121 0.03927 1.31872 D19 2.64873 -0.00557 0.00001 -0.04788 -0.04591 2.60282 D20 -1.77889 0.00140 0.00001 0.05663 0.05453 -1.72436 D21 -0.00363 0.00342 0.00000 0.02254 0.02244 0.01881 D22 3.12617 0.00258 0.00000 0.01860 0.01851 -3.13850 D23 -3.05636 -0.00163 -0.00001 -0.01431 -0.01436 -3.07072 D24 0.07344 -0.00247 -0.00001 -0.01825 -0.01828 0.05516 D25 -2.78402 -0.00201 -0.00004 0.03044 0.02535 -2.75866 D26 1.54474 0.01215 0.00000 -0.02605 -0.02751 1.51723 D27 -0.46453 -0.02668 0.00005 -0.21842 -0.21205 -0.67657 D28 0.26776 -0.00168 -0.00003 0.06727 0.06231 0.33007 D29 -1.68666 0.01248 0.00000 0.01078 0.00944 -1.67721 D30 2.58726 -0.02635 0.00005 -0.18159 -0.17509 2.41216 D31 0.02665 -0.00104 0.00000 -0.00473 -0.00478 0.02187 D32 -3.14010 -0.00080 0.00000 -0.00362 -0.00361 3.13947 D33 -3.10307 -0.00020 0.00000 -0.00083 -0.00092 -3.10399 D34 0.01336 0.00004 0.00000 0.00028 0.00025 0.01362 D35 0.89915 0.03676 -0.00004 0.24204 0.23430 1.13345 D36 -2.99136 0.00654 0.00003 0.02014 0.02529 -2.96608 D37 -1.13940 0.00099 0.00001 0.07240 0.07498 -1.06441 D38 -2.64577 -0.01895 -0.00008 -0.07658 -0.07667 -2.72244 Item Value Threshold Converged? Maximum Force 0.147192 0.000450 NO RMS Force 0.023597 0.000300 NO Maximum Displacement 0.769050 0.001800 NO RMS Displacement 0.140793 0.001200 NO Predicted change in Energy=-3.079577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384013 -2.798830 0.206412 2 6 0 -2.008847 -2.808325 0.000032 3 6 0 -1.314006 -1.610109 -0.236182 4 6 0 -2.014128 -0.398176 -0.207944 5 6 0 -3.409118 -0.392498 -0.007212 6 6 0 -4.092880 -1.588708 0.185970 7 1 0 0.645437 -2.511528 -0.117383 8 1 0 -3.917357 -3.731666 0.379460 9 1 0 -1.461887 -3.747996 0.008694 10 6 0 0.117330 -1.694771 -0.628729 11 6 0 -1.312628 0.907662 -0.318431 12 1 0 -3.949709 0.552256 0.011096 13 1 0 -5.168794 -1.588438 0.343127 14 16 0 1.148637 -0.114640 -0.165913 15 1 0 -1.874464 1.770176 0.084962 16 1 0 -1.166940 1.214725 -1.409777 17 1 0 0.212028 -2.020216 -1.717865 18 8 0 -0.114319 0.925599 0.367415 19 8 0 1.999909 -0.316170 1.025272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390598 0.000000 3 C 2.427730 1.405106 0.000000 4 C 2.794890 2.419111 1.399911 0.000000 5 C 2.415926 2.792316 2.434029 1.409369 0.000000 6 C 1.402607 2.421824 2.810838 2.427704 1.391320 7 H 4.052635 2.673406 2.160112 3.398197 4.576225 8 H 1.088387 2.153818 3.414301 3.883230 3.399686 9 H 2.152807 1.087301 2.156941 3.401940 3.879604 10 C 3.765077 2.481123 1.486601 2.530085 3.810253 11 C 4.278337 3.794034 2.519114 1.486446 2.486471 12 H 3.404106 3.880796 3.418172 2.167435 1.088639 13 H 2.160830 3.404571 3.898135 3.416477 2.156263 14 S 5.280948 4.153695 2.882009 3.175727 4.568973 15 H 4.813450 4.581260 3.441450 2.192499 2.653454 16 H 4.861697 4.345262 3.062457 2.182563 3.094789 17 H 4.152179 2.916260 2.166183 3.141122 4.323019 18 O 4.958648 4.203141 2.869389 2.385937 3.568392 19 O 5.985043 4.830330 3.774597 4.200005 5.507215 6 7 8 9 10 6 C 0.000000 7 H 4.836865 0.000000 8 H 2.158823 4.749176 0.000000 9 H 3.408237 2.446541 2.483358 0.000000 10 C 4.289622 1.098846 4.630775 2.667577 0.000000 11 C 3.770422 3.945288 5.366099 4.669522 2.985586 12 H 2.152860 5.524368 4.299852 4.968042 4.690343 13 H 1.087331 5.905036 2.482105 4.303104 5.375771 14 S 5.456208 2.449620 6.248568 4.477343 1.942835 15 H 4.026621 4.972306 5.876258 5.534100 4.059859 16 H 4.355086 4.340501 5.935735 5.169880 3.274836 17 H 4.726841 1.729385 4.937576 2.961119 1.140657 18 O 4.709948 3.553322 6.012766 4.877203 2.812882 19 O 6.280594 2.821321 6.862705 4.979447 2.860134 11 12 13 14 15 11 C 0.000000 12 H 2.681249 0.000000 13 H 4.640925 2.485756 0.000000 14 S 2.669492 5.144824 6.507007 0.000000 15 H 1.105584 2.407370 4.711640 3.571359 0.000000 16 H 1.143044 3.193987 5.190880 2.945556 1.744523 17 H 3.585451 5.189121 5.778180 2.630021 4.687292 18 O 1.380816 3.869957 5.645236 1.720928 1.972613 19 O 3.778386 6.097596 7.312612 1.477904 4.499754 16 17 18 19 16 H 0.000000 17 H 3.530058 0.000000 18 O 2.085670 3.623909 0.000000 19 O 4.278088 3.691218 2.538646 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 2.951853 -0.997576 -0.276484 2 6 0 1.681547 -1.509241 -0.035061 3 6 0 0.602270 -0.647779 0.224489 4 6 0 0.808684 0.736241 0.184077 5 6 0 2.098971 1.251645 -0.052224 6 6 0 3.168307 0.388204 -0.268464 7 1 0 -0.892972 -2.205027 0.151573 8 1 0 3.785297 -1.670975 -0.467508 9 1 0 1.516891 -2.584002 -0.034169 10 6 0 -0.687990 -1.249035 0.653097 11 6 0 -0.319428 1.694773 0.318620 12 1 0 2.255152 2.328668 -0.079891 13 1 0 4.164913 0.781886 -0.453073 14 16 0 -2.237987 -0.158984 0.224256 15 1 0 -0.123180 2.701141 -0.094933 16 1 0 -0.539596 1.932534 1.414770 17 1 0 -0.629036 -1.581116 1.742750 18 8 0 -1.458056 1.268989 -0.336275 19 8 0 -2.986314 -0.664333 -0.945714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2484691 0.6825040 0.5612163 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 339.1048595930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000475 0.000938 0.004268 Ang= 0.50 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) = -0.582918059900E-01 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002561057 -0.000125208 0.000472319 2 6 -0.000850210 -0.003331887 -0.000107474 3 6 0.008003251 0.000840850 -0.008012072 4 6 -0.011298272 -0.003177961 0.004411784 5 6 0.002996545 -0.001066904 0.000906968 6 6 0.000007829 -0.001404611 0.001013348 7 1 -0.000095517 -0.002791091 0.003791678 8 1 -0.000021963 -0.000531355 0.000261209 9 1 -0.000283627 -0.001352423 0.000307998 10 6 0.017304312 0.013353365 0.004319689 11 6 -0.012764062 0.010824684 -0.036145710 12 1 -0.000085272 0.000076539 -0.000263237 13 1 -0.000518049 0.000101014 -0.000415124 14 16 -0.009326226 -0.019580682 -0.001940654 15 1 -0.002597077 0.000830753 0.007639035 16 1 0.000973711 -0.006976865 0.010094834 17 1 0.000545384 0.017047160 0.016433382 18 8 0.028025048 0.001696785 0.014387050 19 8 -0.017454748 -0.004432164 -0.017155025 ------------------------------------------------------------------- Cartesian Forces: Max 0.036145710 RMS 0.009636487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.128971907 RMS 0.026081356 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -8.25D-03 DEPred=-3.08D-02 R= 2.68D-01 Trust test= 2.68D-01 RLast= 5.45D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00398 0.00741 0.01304 0.01980 Eigenvalues --- 0.01993 0.02124 0.02143 0.02157 0.02262 Eigenvalues --- 0.02300 0.02598 0.04113 0.06018 0.06613 Eigenvalues --- 0.08175 0.11487 0.12132 0.14003 0.14655 Eigenvalues --- 0.15882 0.15995 0.15999 0.16004 0.16012 Eigenvalues --- 0.19124 0.21328 0.21999 0.22169 0.22659 Eigenvalues --- 0.24499 0.24760 0.25573 0.30949 0.32151 Eigenvalues --- 0.33572 0.33648 0.33681 0.33683 0.33707 Eigenvalues --- 0.39181 0.40133 0.40974 0.42350 0.43487 Eigenvalues --- 0.45962 0.48524 0.49833 0.77729 1.00228 Eigenvalues --- 6.95218 RFO step: Lambda=-3.52037629D-02 EMin= 2.37536475D-03 Quartic linear search produced a step of -0.36800. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.15376993 RMS(Int)= 0.00618676 Iteration 2 RMS(Cart)= 0.01002687 RMS(Int)= 0.00130319 Iteration 3 RMS(Cart)= 0.00006053 RMS(Int)= 0.00130272 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00130272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62785 0.00806 -0.00104 0.00682 0.00582 2.63367 R2 2.65054 0.00870 0.00168 0.00260 0.00428 2.65482 R3 2.05675 0.00051 0.00103 -0.00018 0.00085 2.05760 R4 2.65527 0.00335 0.00778 0.00628 0.01411 2.66938 R5 2.05470 0.00103 0.00122 0.00188 0.00310 2.05780 R6 2.64545 -0.01824 0.00349 -0.01528 -0.01179 2.63366 R7 2.80927 0.00904 0.00899 -0.02840 -0.01941 2.78986 R8 2.66332 -0.00756 -0.00146 0.00222 0.00071 2.66403 R9 2.80898 -0.01998 0.00100 0.02850 0.02950 2.83847 R10 2.62921 0.00489 -0.00072 0.00539 0.00463 2.63384 R11 2.05723 0.00010 0.00155 -0.00215 -0.00060 2.05663 R12 2.05476 0.00045 0.00101 -0.00050 0.00051 2.05527 R13 2.07652 0.00379 -0.00500 0.01068 0.00569 2.08221 R14 2.15553 -0.02051 0.00962 -0.03344 -0.02382 2.13171 R15 2.08925 0.00476 -0.00821 0.02210 0.01389 2.10314 R16 2.16004 -0.01139 0.00048 -0.01683 -0.01635 2.14369 R17 2.60936 -0.00155 0.01228 0.23491 0.24719 2.85656 R18 3.25208 0.00078 0.00884 0.04162 0.05047 3.30255 R19 2.79283 -0.02328 -0.01340 0.05783 0.04444 2.83727 A1 2.09846 0.00285 -0.00013 0.00055 0.00043 2.09888 A2 2.09710 -0.00166 0.00144 -0.00243 -0.00104 2.09606 A3 2.08762 -0.00117 -0.00130 0.00194 0.00059 2.08821 A4 2.10383 -0.00847 0.00104 -0.01129 -0.01022 2.09362 A5 2.09691 0.00333 0.00086 -0.00263 -0.00189 2.09502 A6 2.08237 0.00518 -0.00189 0.01414 0.01214 2.09451 A7 2.08007 -0.00161 -0.00406 0.01285 0.00843 2.08851 A8 2.06230 0.03977 -0.00056 0.05637 0.05542 2.11772 A9 2.13667 -0.03718 0.00507 -0.06506 -0.06051 2.07616 A10 2.09599 0.02071 0.00234 0.00018 0.00249 2.09848 A11 2.12118 -0.09123 -0.00046 -0.05706 -0.05744 2.06373 A12 2.06481 0.07044 -0.00273 0.05672 0.05405 2.11886 A13 2.09757 -0.01386 0.00029 -0.00455 -0.00441 2.09315 A14 2.09140 0.00692 -0.00191 0.00425 0.00234 2.09374 A15 2.09411 0.00700 0.00164 0.00053 0.00218 2.09629 A16 2.08912 0.00073 0.00076 0.00340 0.00409 2.09322 A17 2.09231 -0.00022 -0.00137 -0.00030 -0.00164 2.09067 A18 2.10150 -0.00048 0.00060 -0.00299 -0.00237 2.09914 A19 1.96296 -0.00311 0.04253 -0.01816 0.02289 1.98585 A20 1.92657 0.00778 -0.04401 0.09365 0.04814 1.97471 A21 1.76436 0.00482 -0.02515 0.02988 0.00192 1.76628 A22 2.00249 0.03389 0.01327 -0.02958 -0.01130 1.99119 A23 1.94670 0.01449 -0.03963 -0.00094 -0.04298 1.90372 A24 1.96497 -0.10023 0.05927 -0.07494 -0.01334 1.95163 A25 1.77579 -0.00257 -0.00034 0.03620 0.03506 1.81085 A26 1.82311 0.05175 0.01105 0.02103 0.03803 1.86114 A27 1.93921 0.01589 -0.05840 0.06292 0.00158 1.94078 A28 1.82901 0.00326 0.00311 -0.03435 -0.03125 1.79776 A29 2.06587 -0.12897 -0.06295 0.15412 0.09117 2.15705 D1 -0.00434 -0.00198 -0.00329 -0.00359 -0.00735 -0.01169 D2 -3.13350 -0.00644 -0.00423 -0.02402 -0.02880 3.12088 D3 3.13146 0.00156 0.00007 0.00807 0.00797 3.13943 D4 0.00230 -0.00289 -0.00088 -0.01236 -0.01348 -0.01118 D5 -0.02915 0.00315 0.00401 0.00868 0.01274 -0.01640 D6 3.13631 0.00218 0.00441 0.00339 0.00801 -3.13887 D7 3.11821 -0.00037 0.00068 -0.00290 -0.00250 3.11571 D8 0.00048 -0.00134 0.00108 -0.00820 -0.00724 -0.00676 D9 0.04469 -0.00442 -0.00331 -0.01572 -0.01868 0.02601 D10 -3.00167 -0.01362 -0.00918 -0.05974 -0.07054 -3.07222 D11 -3.10923 -0.00001 -0.00235 0.00443 0.00266 -3.10657 D12 0.12759 -0.00921 -0.00823 -0.03959 -0.04920 0.07839 D13 -0.05173 0.00882 0.00902 0.03017 0.03935 -0.01239 D14 3.03607 0.00919 -0.00508 0.02836 0.02424 3.06032 D15 2.99039 0.02291 0.01486 0.08331 0.09649 3.08688 D16 -0.20499 0.02328 0.00076 0.08149 0.08139 -0.12361 D17 -0.63728 0.00683 0.02251 -0.01508 0.00608 -0.63120 D18 1.31872 0.01560 -0.01445 0.06703 0.05342 1.37214 D19 2.60282 -0.00493 0.01689 -0.06542 -0.04937 2.55345 D20 -1.72436 0.00384 -0.02007 0.01669 -0.00203 -1.72639 D21 0.01881 -0.00792 -0.00826 -0.02589 -0.03443 -0.01563 D22 -3.13850 -0.00379 -0.00681 -0.00915 -0.01608 3.12860 D23 -3.07072 -0.00339 0.00528 -0.02072 -0.01539 -3.08611 D24 0.05516 0.00074 0.00673 -0.00398 0.00296 0.05812 D25 -2.75866 0.02232 -0.00933 0.15818 0.15073 -2.60793 D26 1.51723 -0.00646 0.01012 0.13178 0.14257 1.65981 D27 -0.67657 0.03942 0.07803 0.10720 0.18252 -0.49406 D28 0.33007 0.02131 -0.02293 0.15479 0.13385 0.46393 D29 -1.67721 -0.00747 -0.00348 0.12839 0.12569 -1.55152 D30 2.41216 0.03842 0.06443 0.10380 0.16564 2.57780 D31 0.02187 0.00194 0.00176 0.00611 0.00815 0.03002 D32 3.13947 0.00292 0.00133 0.01148 0.01293 -3.13079 D33 -3.10399 -0.00220 0.00034 -0.01069 -0.01022 -3.11421 D34 0.01362 -0.00122 -0.00009 -0.00532 -0.00545 0.00817 D35 1.13345 -0.03257 -0.08622 0.04687 -0.03656 1.09689 D36 -2.96608 -0.01569 -0.00931 -0.02090 -0.03260 -2.99868 D37 -1.06441 0.01350 -0.02759 0.05652 0.02853 -1.03589 D38 -2.72244 0.02345 0.02821 0.03617 0.06439 -2.65805 Item Value Threshold Converged? Maximum Force 0.128972 0.000450 NO RMS Force 0.026081 0.000300 NO Maximum Displacement 0.455062 0.001800 NO RMS Displacement 0.160236 0.001200 NO Predicted change in Energy=-2.508159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415668 -2.819298 0.174911 2 6 0 -2.031951 -2.801172 0.009557 3 6 0 -1.362435 -1.574820 -0.198230 4 6 0 -2.088464 -0.385217 -0.205422 5 6 0 -3.485997 -0.405412 -0.021373 6 6 0 -4.147353 -1.620269 0.149873 7 1 0 0.666934 -2.283794 0.092563 8 1 0 -3.934299 -3.763508 0.333199 9 1 0 -1.466089 -3.730716 0.048872 10 6 0 0.089175 -1.527826 -0.463131 11 6 0 -1.333115 0.907804 -0.322542 12 1 0 -4.047015 0.527147 -0.015677 13 1 0 -5.226628 -1.643066 0.282250 14 16 0 1.286391 -0.274135 -0.381744 15 1 0 -1.821841 1.767233 0.188488 16 1 0 -1.304080 1.222826 -1.411929 17 1 0 0.354175 -1.788763 -1.528113 18 8 0 0.060716 0.798311 0.252134 19 8 0 2.141791 -0.556978 0.819319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393679 0.000000 3 C 2.429758 1.412574 0.000000 4 C 2.798369 2.426159 1.393673 0.000000 5 C 2.422874 2.802654 2.430702 1.409745 0.000000 6 C 1.404870 2.426756 2.806957 2.427059 1.393770 7 H 4.118395 2.749282 2.169226 3.359406 4.559401 8 H 1.088837 2.156330 3.418663 3.887167 3.406392 9 H 2.155789 1.088944 2.172485 3.412386 3.891351 10 C 3.789317 2.518734 1.476331 2.472667 3.773171 11 C 4.298345 3.788821 2.485908 1.502056 2.539713 12 H 3.410808 3.890864 3.414463 2.168947 1.088319 13 H 2.162087 3.409037 3.894548 3.415858 2.157260 14 S 5.375600 4.189323 2.956644 3.381283 4.787775 15 H 4.855587 4.576733 3.395574 2.204380 2.744785 16 H 4.828626 4.329316 3.050130 2.157943 3.057052 17 H 4.263098 3.013802 2.181997 3.112224 4.350959 18 O 5.017798 4.170656 2.803558 2.495811 3.755387 19 O 6.034791 4.807519 3.788272 4.355990 5.692252 6 7 8 9 10 6 C 0.000000 7 H 4.860134 0.000000 8 H 2.161591 4.839297 0.000000 9 H 3.413702 2.577844 2.484749 0.000000 10 C 4.281646 1.101856 4.671270 2.744762 0.000000 11 C 3.812383 3.789301 5.386772 4.655266 2.823999 12 H 2.156124 5.489482 4.306291 4.979432 4.640172 13 H 1.087602 5.931322 2.483744 4.307482 5.369044 14 S 5.623191 2.155788 6.320006 4.439542 1.735422 15 H 4.109096 4.755420 5.922205 5.511215 3.864453 16 H 4.313539 4.294737 5.901445 5.166988 3.226060 17 H 4.807056 1.723213 5.074949 3.093772 1.128052 18 O 4.854671 3.145208 6.064397 4.783778 2.433788 19 O 6.413429 2.384381 6.887453 4.866518 2.607768 11 12 13 14 15 11 C 0.000000 12 H 2.757593 0.000000 13 H 4.693842 2.487985 0.000000 14 S 2.874422 5.405671 6.688369 0.000000 15 H 1.112934 2.555562 4.819907 3.762107 0.000000 16 H 1.134392 3.155500 5.144897 3.164287 1.767990 17 H 3.401739 5.198209 5.868902 2.115961 4.508533 18 O 1.511624 4.125374 5.823851 1.747633 2.118226 19 O 3.940102 6.338285 7.467371 1.501419 4.637917 16 17 18 19 16 H 0.000000 17 H 3.439909 0.000000 18 O 2.193624 3.154101 0.000000 19 O 4.474393 3.197390 2.547425 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 2.945006 -1.130663 -0.161089 2 6 0 1.623756 -1.537146 0.016146 3 6 0 0.604080 -0.572366 0.173713 4 6 0 0.922892 0.783272 0.119584 5 6 0 2.258017 1.191229 -0.076361 6 6 0 3.266156 0.236512 -0.197878 7 1 0 -1.101394 -1.891364 -0.065341 8 1 0 3.733071 -1.872421 -0.280741 9 1 0 1.376200 -2.597542 0.024771 10 6 0 -0.791222 -0.967990 0.449696 11 6 0 -0.198631 1.780352 0.184325 12 1 0 2.500275 2.250884 -0.130040 13 1 0 4.299427 0.545185 -0.339122 14 16 0 -2.319225 -0.155212 0.322068 15 1 0 0.000500 2.724583 -0.370108 16 1 0 -0.330392 2.120891 1.258344 17 1 0 -0.967438 -1.248747 1.527946 18 8 0 -1.485661 1.215211 -0.371713 19 8 0 -3.037209 -0.746121 -0.856738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3622175 0.6557080 0.5415656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7770835402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.026171 0.001324 0.014886 Ang= 3.45 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) = -0.274882074800E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9992 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 0.000901800 0.002150595 0.000067029 2 6 0.003109457 0.002185931 -0.001060514 3 6 0.004339337 0.000221498 0.000462158 4 6 -0.002560942 0.010573666 0.009715078 5 6 0.004510314 0.000033801 -0.002120292 6 6 0.002125785 -0.000402047 0.000111896 7 1 -0.009609421 -0.023306342 0.011437479 8 1 0.000201403 -0.000124664 -0.000108157 9 1 -0.000161306 0.000753022 -0.000374026 10 6 0.016513515 -0.051453551 -0.032931994 11 6 0.032791228 -0.005046424 -0.010101222 12 1 0.000230876 0.000030103 0.000176425 13 1 -0.000197443 0.000154012 -0.000098288 14 16 -0.004909293 0.049177953 0.053824263 15 1 0.011577171 -0.006959205 0.007196178 16 1 0.008891180 -0.004769916 0.012796111 17 1 -0.019229780 -0.014007231 -0.006017147 18 8 -0.035098757 0.031742827 -0.014352279 19 8 -0.013425123 0.009045972 -0.028622699 ------------------------------------------------------------------- Cartesian Forces: Max 0.053824263 RMS 0.016871849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231824297 RMS 0.053065860 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 3.08D-02 DEPred=-2.51D-02 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.27D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72890. Iteration 1 RMS(Cart)= 0.11970120 RMS(Int)= 0.00368513 Iteration 2 RMS(Cart)= 0.00563888 RMS(Int)= 0.00008663 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00008596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 -0.01760 -0.00424 0.00000 -0.00425 2.62942 R2 2.65482 -0.02782 -0.00312 0.00000 -0.00311 2.65171 R3 2.05760 0.00000 -0.00062 0.00000 -0.00062 2.05698 R4 2.66938 0.00484 -0.01029 0.00000 -0.01030 2.65908 R5 2.05780 -0.00074 -0.00226 0.00000 -0.00226 2.05554 R6 2.63366 0.09704 0.00859 0.00000 0.00859 2.64225 R7 2.78986 -0.01001 0.01415 0.00000 0.01415 2.80401 R8 2.66403 0.00963 -0.00052 0.00000 -0.00051 2.66352 R9 2.83847 0.06130 -0.02150 0.00000 -0.02150 2.81697 R10 2.63384 -0.01219 -0.00338 0.00000 -0.00337 2.63048 R11 2.05663 -0.00009 0.00044 0.00000 0.00044 2.05707 R12 2.05527 0.00018 -0.00037 0.00000 -0.00037 2.05490 R13 2.08221 0.01672 -0.00415 0.00000 -0.00415 2.07806 R14 2.13171 0.00440 0.01736 0.00000 0.01736 2.14907 R15 2.10314 -0.00715 -0.01012 0.00000 -0.01012 2.09302 R16 2.14369 -0.01339 0.01192 0.00000 0.01192 2.15561 R17 2.85656 -0.05166 -0.18018 0.00000 -0.18018 2.67638 R18 3.30255 -0.05773 -0.03678 0.00000 -0.03678 3.26576 R19 2.83727 -0.03225 -0.03239 0.00000 -0.03239 2.80488 A1 2.09888 -0.00498 -0.00031 0.00000 -0.00031 2.09858 A2 2.09606 0.00225 0.00076 0.00000 0.00077 2.09682 A3 2.08821 0.00277 -0.00043 0.00000 -0.00042 2.08779 A4 2.09362 0.03133 0.00745 0.00000 0.00744 2.10106 A5 2.09502 -0.01527 0.00138 0.00000 0.00140 2.09642 A6 2.09451 -0.01602 -0.00885 0.00000 -0.00883 2.08569 A7 2.08851 -0.01736 -0.00615 0.00000 -0.00608 2.08243 A8 2.11772 -0.13840 -0.04039 0.00000 -0.04033 2.07739 A9 2.07616 0.15513 0.04411 0.00000 0.04423 2.12039 A10 2.09848 -0.05123 -0.00182 0.00000 -0.00180 2.09668 A11 2.06373 0.23182 0.04187 0.00000 0.04187 2.10561 A12 2.11886 -0.18025 -0.03939 0.00000 -0.03939 2.07946 A13 2.09315 0.04221 0.00322 0.00000 0.00325 2.09640 A14 2.09374 -0.02129 -0.00171 0.00000 -0.00171 2.09203 A15 2.09629 -0.02091 -0.00159 0.00000 -0.00159 2.09470 A16 2.09322 0.00005 -0.00298 0.00000 -0.00297 2.09025 A17 2.09067 0.00018 0.00119 0.00000 0.00119 2.09186 A18 2.09914 -0.00023 0.00173 0.00000 0.00172 2.10085 A19 1.98585 -0.03500 -0.01669 0.00000 -0.01657 1.96928 A20 1.97471 -0.03808 -0.03509 0.00000 -0.03497 1.93974 A21 1.76628 0.01560 -0.00140 0.00000 -0.00115 1.76513 A22 1.99119 -0.06651 0.00823 0.00000 0.00822 1.99941 A23 1.90372 -0.02692 0.03133 0.00000 0.03142 1.93514 A24 1.95163 0.19994 0.00973 0.00000 0.00980 1.96143 A25 1.81085 0.01885 -0.02555 0.00000 -0.02548 1.78536 A26 1.86114 -0.10233 -0.02772 0.00000 -0.02771 1.83343 A27 1.94078 -0.04023 -0.00115 0.00000 -0.00096 1.93982 A28 1.79776 0.00778 0.02278 0.00000 0.02278 1.82054 A29 2.15705 0.07570 -0.06646 0.00000 -0.06646 2.09059 D1 -0.01169 0.00372 0.00536 0.00000 0.00545 -0.00625 D2 3.12088 0.00854 0.02099 0.00000 0.02110 -3.14120 D3 3.13943 -0.00130 -0.00581 0.00000 -0.00578 3.13365 D4 -0.01118 0.00352 0.00983 0.00000 0.00987 -0.00131 D5 -0.01640 -0.00360 -0.00929 0.00000 -0.00930 -0.02570 D6 -3.13887 -0.00402 -0.00584 0.00000 -0.00587 3.13844 D7 3.11571 0.00140 0.00183 0.00000 0.00188 3.11758 D8 -0.00676 0.00098 0.00528 0.00000 0.00530 -0.00146 D9 0.02601 0.00396 0.01362 0.00000 0.01354 0.03956 D10 -3.07222 0.01706 0.05142 0.00000 0.05174 -3.02048 D11 -3.10657 -0.00086 -0.00194 0.00000 -0.00206 -3.10863 D12 0.07839 0.01225 0.03586 0.00000 0.03613 0.11452 D13 -0.01239 -0.01184 -0.02868 0.00000 -0.02871 -0.04110 D14 3.06032 -0.01326 -0.01767 0.00000 -0.01784 3.04247 D15 3.08688 -0.03184 -0.07033 0.00000 -0.07001 3.01686 D16 -0.12361 -0.03326 -0.05932 0.00000 -0.05915 -0.18276 D17 -0.63120 0.00466 -0.00443 0.00000 -0.00429 -0.63549 D18 1.37214 -0.02490 -0.03894 0.00000 -0.03900 1.33314 D19 2.55345 0.02180 0.03598 0.00000 0.03604 2.58950 D20 -1.72639 -0.00776 0.00148 0.00000 0.00134 -1.72505 D21 -0.01563 0.01238 0.02510 0.00000 0.02516 0.00953 D22 3.12860 0.00799 0.01172 0.00000 0.01175 3.14036 D23 -3.08611 -0.00286 0.01122 0.00000 0.01121 -3.07490 D24 0.05812 -0.00726 -0.00216 0.00000 -0.00219 0.05592 D25 -2.60793 -0.02841 -0.10987 0.00000 -0.10986 -2.71779 D26 1.65981 0.00549 -0.10392 0.00000 -0.10397 1.55584 D27 -0.49406 -0.05987 -0.13304 0.00000 -0.13295 -0.62701 D28 0.46393 -0.02424 -0.09757 0.00000 -0.09759 0.36634 D29 -1.55152 0.00965 -0.09162 0.00000 -0.09169 -1.64321 D30 2.57780 -0.05570 -0.12073 0.00000 -0.12068 2.45712 D31 0.03002 -0.00404 -0.00594 0.00000 -0.00600 0.02403 D32 -3.13079 -0.00361 -0.00942 0.00000 -0.00945 -3.14023 D33 -3.11421 0.00036 0.00745 0.00000 0.00743 -3.10678 D34 0.00817 0.00078 0.00397 0.00000 0.00398 0.01215 D35 1.09689 0.05263 0.02665 0.00000 0.02665 1.12354 D36 -2.99868 0.02704 0.02376 0.00000 0.02382 -2.97485 D37 -1.03589 -0.02582 -0.02079 0.00000 -0.02086 -1.05674 D38 -2.65805 -0.01606 -0.04693 0.00000 -0.04693 -2.70498 Item Value Threshold Converged? Maximum Force 0.231824 0.000450 NO RMS Force 0.053066 0.000300 NO Maximum Displacement 0.333901 0.001800 NO RMS Displacement 0.117768 0.001200 NO Predicted change in Energy=-6.572437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.393707 -2.804266 0.198506 2 6 0 -2.016167 -2.806610 0.002410 3 6 0 -1.327850 -1.600851 -0.226426 4 6 0 -2.034901 -0.394727 -0.207430 5 6 0 -3.430547 -0.395770 -0.010481 6 6 0 -4.108498 -1.596934 0.177185 7 1 0 0.653771 -2.451674 -0.063574 8 1 0 -3.923245 -3.740089 0.367846 9 1 0 -1.464117 -3.743711 0.018981 10 6 0 0.111038 -1.650193 -0.585422 11 6 0 -1.318639 0.907706 -0.320382 12 1 0 -3.976528 0.545836 0.004685 13 1 0 -5.185346 -1.602663 0.328230 14 16 0 1.187402 -0.157116 -0.221684 15 1 0 -1.861360 1.770587 0.112765 16 1 0 -1.205089 1.215743 -1.412816 17 1 0 0.252619 -1.959551 -1.670580 18 8 0 -0.065382 0.892917 0.339143 19 8 0 2.040797 -0.380285 0.972049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391430 0.000000 3 C 2.428279 1.407125 0.000000 4 C 2.795893 2.421067 1.398219 0.000000 5 C 2.417827 2.795136 2.433143 1.409474 0.000000 6 C 1.403222 2.423162 2.809790 2.427558 1.391989 7 H 4.071251 2.694235 2.162694 3.388315 4.572878 8 H 1.088509 2.154501 3.415490 3.884358 3.401523 9 H 2.153626 1.087746 2.161167 3.404812 3.882837 10 C 3.772223 2.491556 1.483817 2.514782 3.800916 11 C 4.284144 3.793004 2.510333 1.490678 2.501048 12 H 3.405941 3.883544 3.417187 2.167848 1.088552 13 H 2.161168 3.405781 3.897168 3.416335 2.156534 14 S 5.307591 4.163279 2.900153 3.231083 4.628932 15 H 4.825425 4.581144 3.430201 2.195729 2.677805 16 H 4.852513 4.340511 3.058724 2.176042 3.084830 17 H 4.183625 2.943432 2.170743 3.134043 4.332095 18 O 4.976614 4.195884 2.851766 2.415734 3.620398 19 O 6.000657 4.825578 3.778082 4.242957 5.558885 6 7 8 9 10 6 C 0.000000 7 H 4.844353 0.000000 8 H 2.159580 4.774433 0.000000 9 H 3.409755 2.482261 2.483754 0.000000 10 C 4.288227 1.099662 4.642395 2.688724 0.000000 11 C 3.782077 3.904073 5.372116 4.666048 2.942290 12 H 2.153749 5.516284 4.301614 4.971179 4.677495 13 H 1.087404 5.913511 2.482550 4.304331 5.374821 14 S 5.502611 2.361093 6.269287 4.466781 1.876204 15 H 4.048948 4.917771 5.889312 5.529383 4.009932 16 H 4.343850 4.327328 5.926162 5.168493 3.260423 17 H 4.750270 1.727882 4.976277 2.997503 1.137240 18 O 4.751039 3.444655 6.028986 4.853584 2.711706 19 O 6.318692 2.699446 6.871910 4.950292 2.786099 11 12 13 14 15 11 C 0.000000 12 H 2.702034 0.000000 13 H 4.655542 2.486357 0.000000 14 S 2.724670 5.216469 6.557738 0.000000 15 H 1.107577 2.446555 4.740689 3.622546 0.000000 16 H 1.140699 3.184172 5.178523 3.004588 1.750983 17 H 3.537378 5.193183 5.804659 2.494372 4.643614 18 O 1.416278 3.940734 5.695794 1.728167 2.011737 19 O 3.822971 6.164550 7.357027 1.484279 4.537780 16 17 18 19 16 H 0.000000 17 H 3.503405 0.000000 18 O 2.114831 3.503809 0.000000 19 O 4.332512 3.560217 2.541181 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 2.951141 -1.036633 -0.245118 2 6 0 1.665638 -1.518565 -0.018624 3 6 0 0.601952 -0.627041 0.213236 4 6 0 0.840266 0.749927 0.166505 5 6 0 2.143895 1.235023 -0.061208 6 6 0 3.196970 0.344873 -0.251726 7 1 0 -0.957472 -2.121441 0.102759 8 1 0 3.772454 -1.730070 -0.416703 9 1 0 1.477408 -2.589889 -0.013577 10 6 0 -0.721696 -1.171698 0.604411 11 6 0 -0.285501 1.720180 0.282161 12 1 0 2.324316 2.307892 -0.097892 13 1 0 4.204563 0.714566 -0.426459 14 16 0 -2.259692 -0.157406 0.249556 15 1 0 -0.087674 2.711021 -0.171518 16 1 0 -0.481174 1.987530 1.373688 17 1 0 -0.727047 -1.492389 1.695485 18 8 0 -1.464962 1.255498 -0.349333 19 8 0 -3.000824 -0.686138 -0.922729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2810045 0.6749701 0.5557252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9593260490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007769 0.000409 0.004410 Ang= 1.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.018418 -0.000928 -0.010487 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.629321586682E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9982 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 -0.001619437 0.000475255 0.000333461 2 6 0.000312622 -0.001780840 -0.000488471 3 6 0.006934729 0.000375496 -0.005788974 4 6 -0.008441887 0.001085722 0.006127215 5 6 0.003420585 -0.000752683 0.000107114 6 6 0.000621068 -0.001122946 0.000745277 7 1 -0.002501842 -0.008023474 0.004947832 8 1 0.000037526 -0.000425211 0.000165151 9 1 -0.000233529 -0.000770837 0.000113397 10 6 0.021574043 0.000679842 -0.005930894 11 6 0.004273026 0.006753856 -0.025063557 12 1 0.000018603 0.000073455 -0.000146586 13 1 -0.000443241 0.000115144 -0.000330037 14 16 -0.013027797 -0.004847714 0.011794484 15 1 0.001706326 -0.001447616 0.007904429 16 1 0.003167821 -0.006376033 0.011317665 17 1 -0.004219124 0.010560097 0.012570899 18 8 0.005999556 0.006657375 0.001667432 19 8 -0.017579046 -0.001228887 -0.020045838 ------------------------------------------------------------------- Cartesian Forces: Max 0.025063557 RMS 0.007449893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090733475 RMS 0.014273973 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00412 0.00908 0.01350 0.01981 Eigenvalues --- 0.01998 0.02124 0.02155 0.02181 0.02264 Eigenvalues --- 0.02335 0.03941 0.05907 0.06167 0.08098 Eigenvalues --- 0.09985 0.11598 0.12119 0.15348 0.15682 Eigenvalues --- 0.15996 0.16000 0.16004 0.16010 0.18551 Eigenvalues --- 0.20508 0.21985 0.22049 0.22617 0.24224 Eigenvalues --- 0.24663 0.25690 0.30469 0.31426 0.33441 Eigenvalues --- 0.33647 0.33672 0.33681 0.33689 0.38874 Eigenvalues --- 0.39590 0.40147 0.41258 0.42591 0.45625 Eigenvalues --- 0.48317 0.49067 0.50089 0.78724 1.20422 Eigenvalues --- 8.19204 RFO step: Lambda=-1.67097905D-02 EMin= 2.76700175D-03 Quartic linear search produced a step of 0.01678. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.07098569 RMS(Int)= 0.00493698 Iteration 2 RMS(Cart)= 0.00475189 RMS(Int)= 0.00020868 Iteration 3 RMS(Cart)= 0.00005347 RMS(Int)= 0.00020621 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 0.00294 0.00003 -0.00021 -0.00019 2.62923 R2 2.65171 0.00161 0.00002 -0.00561 -0.00561 2.64610 R3 2.05698 0.00037 0.00000 0.00037 0.00037 2.05736 R4 2.65908 0.00262 0.00006 0.00195 0.00203 2.66111 R5 2.05554 0.00055 0.00001 0.00038 0.00040 2.05594 R6 2.64225 0.00753 -0.00005 0.01054 0.01051 2.65276 R7 2.80401 0.01149 -0.00009 0.00715 0.00706 2.81107 R8 2.66352 -0.00483 0.00000 -0.00374 -0.00373 2.65979 R9 2.81697 -0.00691 0.00013 0.02905 0.02918 2.84616 R10 2.63048 0.00122 0.00002 0.00111 0.00110 2.63158 R11 2.05707 0.00005 0.00000 -0.00035 -0.00035 2.05672 R12 2.05490 0.00039 0.00000 0.00045 0.00045 2.05534 R13 2.07806 0.00696 0.00003 0.01643 0.01645 2.09451 R14 2.14907 -0.01539 -0.00011 -0.02477 -0.02488 2.12419 R15 2.09302 0.00113 0.00006 0.00805 0.00812 2.10113 R16 2.15561 -0.01225 -0.00007 -0.02243 -0.02251 2.13310 R17 2.67638 -0.02485 0.00112 0.03380 0.03493 2.71131 R18 3.26576 -0.01582 0.00023 -0.05687 -0.05664 3.20912 R19 2.80488 -0.02604 0.00020 -0.09981 -0.09961 2.70528 A1 2.09858 0.00175 0.00000 -0.00377 -0.00377 2.09480 A2 2.09682 -0.00112 0.00000 0.00013 0.00011 2.09693 A3 2.08779 -0.00063 0.00000 0.00365 0.00364 2.09142 A4 2.10106 -0.00041 -0.00005 0.00499 0.00491 2.10597 A5 2.09642 -0.00039 -0.00001 -0.00428 -0.00438 2.09204 A6 2.08569 0.00081 0.00006 -0.00059 -0.00063 2.08506 A7 2.08243 -0.00570 0.00004 0.00061 0.00046 2.08289 A8 2.07739 0.00234 0.00025 -0.01898 -0.01905 2.05834 A9 2.12039 0.00373 -0.00027 0.02142 0.02086 2.14125 A10 2.09668 0.00704 0.00001 -0.01066 -0.01069 2.08599 A11 2.10561 -0.02857 -0.00026 0.03298 0.03261 2.13822 A12 2.07946 0.02154 0.00025 -0.02104 -0.02093 2.05853 A13 2.09640 -0.00327 -0.00002 0.01018 0.01012 2.10652 A14 2.09203 0.00156 0.00001 -0.00436 -0.00441 2.08762 A15 2.09470 0.00174 0.00001 -0.00564 -0.00569 2.08901 A16 2.09025 0.00072 0.00002 -0.00035 -0.00036 2.08989 A17 2.09186 -0.00020 -0.00001 0.00153 0.00151 2.09337 A18 2.10085 -0.00050 -0.00001 -0.00096 -0.00098 2.09987 A19 1.96928 -0.01076 0.00011 -0.06681 -0.06647 1.90281 A20 1.93974 -0.00144 0.00022 0.01919 0.01963 1.95937 A21 1.76513 0.00603 0.00001 0.04072 0.04121 1.80633 A22 1.99941 0.01788 -0.00005 -0.02672 -0.02733 1.97208 A23 1.93514 0.00814 -0.00019 0.03171 0.03159 1.96673 A24 1.96143 -0.04994 -0.00006 -0.00992 -0.01038 1.95105 A25 1.78536 0.00127 0.00016 0.04213 0.04236 1.82772 A26 1.83343 0.02172 0.00017 -0.02355 -0.02412 1.80931 A27 1.93982 0.00686 0.00001 -0.01271 -0.01263 1.92719 A28 1.82054 0.00274 -0.00014 0.00122 0.00108 1.82162 A29 2.09059 -0.09073 0.00041 -0.02053 -0.02011 2.07048 D1 -0.00625 -0.00092 -0.00003 -0.00056 -0.00058 -0.00683 D2 -3.14120 -0.00331 -0.00013 -0.02363 -0.02361 3.11837 D3 3.13365 0.00079 0.00004 0.00943 0.00944 -3.14010 D4 -0.00131 -0.00160 -0.00006 -0.01364 -0.01359 -0.01491 D5 -0.02570 0.00154 0.00006 0.01058 0.01063 -0.01508 D6 3.13844 0.00082 0.00004 -0.00078 -0.00069 3.13775 D7 3.11758 -0.00016 -0.00001 0.00064 0.00064 3.11822 D8 -0.00146 -0.00088 -0.00003 -0.01072 -0.01068 -0.01214 D9 0.03956 -0.00225 -0.00009 -0.01929 -0.01945 0.02011 D10 -3.02048 -0.00745 -0.00032 -0.06191 -0.06175 -3.08222 D11 -3.10863 0.00013 0.00001 0.00362 0.00348 -3.10515 D12 0.11452 -0.00508 -0.00022 -0.03900 -0.03882 0.07570 D13 -0.04110 0.00435 0.00018 0.02950 0.02958 -0.01152 D14 3.04247 0.00526 0.00011 0.05453 0.05479 3.09726 D15 3.01686 0.00961 0.00044 0.07123 0.07200 3.08886 D16 -0.18276 0.01052 0.00037 0.09626 0.09721 -0.08554 D17 -0.63549 0.00665 0.00003 0.03722 0.03742 -0.59807 D18 1.33314 0.00680 0.00024 0.05968 0.05971 1.39286 D19 2.58950 0.00178 -0.00022 -0.00530 -0.00531 2.58419 D20 -1.72505 0.00194 -0.00001 0.01716 0.01698 -1.70807 D21 0.00953 -0.00360 -0.00016 -0.01965 -0.01981 -0.01028 D22 3.14036 -0.00141 -0.00007 -0.00023 -0.00041 3.13995 D23 -3.07490 -0.00284 -0.00007 -0.04609 -0.04565 -3.12055 D24 0.05592 -0.00065 0.00001 -0.02668 -0.02625 0.02968 D25 -2.71779 0.01243 0.00069 0.05563 0.05599 -2.66180 D26 1.55584 -0.00612 0.00065 -0.00257 -0.00198 1.55386 D27 -0.62701 0.01627 0.00083 -0.00276 -0.00172 -0.62872 D28 0.36634 0.01288 0.00061 0.08074 0.08113 0.44747 D29 -1.64321 -0.00567 0.00057 0.02254 0.02316 -1.62005 D30 2.45712 0.01671 0.00075 0.02235 0.02343 2.48055 D31 0.02403 0.00068 0.00004 -0.00048 -0.00036 0.02367 D32 -3.14023 0.00141 0.00006 0.01097 0.01104 -3.12919 D33 -3.10678 -0.00150 -0.00005 -0.01993 -0.01978 -3.12656 D34 0.01215 -0.00078 -0.00002 -0.00848 -0.00839 0.00376 D35 1.12354 -0.01646 -0.00017 -0.09967 -0.10006 1.02348 D36 -2.97485 -0.01004 -0.00015 -0.15543 -0.15534 -3.13020 D37 -1.05674 0.00540 0.00013 -0.12423 -0.12411 -1.18085 D38 -2.70498 0.01564 0.00029 -0.10770 -0.10741 -2.81239 Item Value Threshold Converged? Maximum Force 0.090733 0.000450 NO RMS Force 0.014274 0.000300 NO Maximum Displacement 0.255499 0.001800 NO RMS Displacement 0.070803 0.001200 NO Predicted change in Energy=-8.566457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.403725 -2.809558 0.164492 2 6 0 -2.026955 -2.819100 -0.036040 3 6 0 -1.321315 -1.616222 -0.231453 4 6 0 -2.017054 -0.397433 -0.198290 5 6 0 -3.408234 -0.398658 0.015424 6 6 0 -4.100838 -1.595289 0.181655 7 1 0 0.563532 -2.559597 0.039658 8 1 0 -3.940648 -3.744442 0.316111 9 1 0 -1.484726 -3.762265 -0.027286 10 6 0 0.136071 -1.701741 -0.516977 11 6 0 -1.326302 0.933147 -0.342579 12 1 0 -3.948933 0.545498 0.042956 13 1 0 -5.177608 -1.589630 0.334947 14 16 0 1.121143 -0.195521 -0.226741 15 1 0 -1.867862 1.760941 0.165091 16 1 0 -1.239596 1.264268 -1.418220 17 1 0 0.345282 -1.955955 -1.591754 18 8 0 -0.037161 0.934983 0.287225 19 8 0 2.069175 -0.245081 0.844787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391331 0.000000 3 C 2.432541 1.408201 0.000000 4 C 2.805854 2.427117 1.403780 0.000000 5 C 2.415508 2.787314 2.428712 1.407500 0.000000 6 C 1.400253 2.417870 2.810133 2.433388 1.392573 7 H 3.977083 2.604552 2.125113 3.375055 4.521634 8 H 1.088707 2.154644 3.419072 3.894521 3.401198 9 H 2.151043 1.087956 2.161918 3.410969 3.874991 10 C 3.771183 2.481627 1.487552 2.537465 3.813604 11 C 4.310527 3.829391 2.551794 1.506121 2.497261 12 H 3.401238 3.875662 3.413606 2.163209 1.088367 13 H 2.159615 3.402329 3.897757 3.419763 2.156663 14 S 5.240294 4.102445 2.825600 3.144814 4.540392 15 H 4.821653 4.587215 3.444008 2.193828 2.656880 16 H 4.876935 4.382266 3.116459 2.203161 3.086041 17 H 4.227067 2.965261 2.177931 3.154579 4.370021 18 O 5.036904 4.261093 2.902882 2.435371 3.635465 19 O 6.082103 4.917287 3.812314 4.220010 5.541971 6 7 8 9 10 6 C 0.000000 7 H 4.765123 0.000000 8 H 2.159305 4.665610 0.000000 9 H 3.403451 2.376184 2.479877 0.000000 10 C 4.295442 1.108369 4.635332 2.666935 0.000000 11 C 3.790232 3.989591 5.398936 4.708652 3.018540 12 H 2.150646 5.477587 4.298635 4.963272 4.695835 13 H 1.087641 5.829984 2.484681 4.299876 5.382707 14 S 5.421736 2.443513 6.205744 4.421764 1.822993 15 H 4.031220 4.959280 5.884598 5.539820 4.058464 16 H 4.350101 4.471982 5.949014 5.221190 3.391446 17 H 4.800317 1.753146 5.020740 3.009858 1.124073 18 O 4.788203 3.554463 6.093854 4.925291 2.762075 19 O 6.350738 2.876140 6.974453 5.075560 2.777255 11 12 13 14 15 11 C 0.000000 12 H 2.679012 0.000000 13 H 4.653601 2.480659 0.000000 14 S 2.697646 5.131035 6.475592 0.000000 15 H 1.111871 2.413105 4.712706 3.593803 0.000000 16 H 1.128789 3.161041 5.169746 3.020545 1.774338 17 H 3.563923 5.231619 5.860775 2.358888 4.669029 18 O 1.434761 3.938696 5.727141 1.698195 2.012111 19 O 3.785145 6.122546 7.388072 1.431570 4.470612 16 17 18 19 16 H 0.000000 17 H 3.593298 0.000000 18 O 2.112539 3.469056 0.000000 19 O 4.283375 3.440295 2.477918 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 2.976165 -0.997400 -0.224405 2 6 0 1.699839 -1.507155 -0.007744 3 6 0 0.606871 -0.643351 0.197910 4 6 0 0.810503 0.745025 0.158584 5 6 0 2.104019 1.249964 -0.071445 6 6 0 3.182908 0.387310 -0.247756 7 1 0 -0.807929 -2.209137 -0.052608 8 1 0 3.814915 -1.672943 -0.383849 9 1 0 1.538295 -2.583044 -0.011682 10 6 0 -0.715878 -1.252991 0.500378 11 6 0 -0.315699 1.733041 0.313152 12 1 0 2.263359 2.326118 -0.103772 13 1 0 4.181819 0.784318 -0.413665 14 16 0 -2.185143 -0.209782 0.224194 15 1 0 -0.118713 2.699821 -0.199479 16 1 0 -0.504640 2.012796 1.390279 17 1 0 -0.805729 -1.562988 1.577118 18 8 0 -1.524136 1.263517 -0.301474 19 8 0 -3.062297 -0.604154 -0.836213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3094167 0.6816301 0.5556570 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 339.3000993297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010278 -0.001660 -0.005120 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.647488393483E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063596 -0.000606171 0.000726173 2 6 0.000526204 -0.000401609 0.001202537 3 6 0.003370039 0.003349995 -0.004795353 4 6 -0.001699176 0.003675151 0.001408243 5 6 0.001762908 0.000106980 -0.001602423 6 6 -0.000346117 0.000012512 0.000273347 7 1 0.002906222 0.000618300 0.001428837 8 1 -0.000075704 -0.000403334 -0.000213879 9 1 -0.000244159 -0.000845334 -0.000745663 10 6 0.002008995 -0.004541039 0.000954306 11 6 0.006950377 -0.001996861 -0.006782234 12 1 -0.000398054 0.000577261 0.000403743 13 1 -0.000417786 0.000232747 0.000078267 14 16 -0.006036780 0.009204663 -0.030219859 15 1 0.002430032 -0.002058629 0.003721484 16 1 0.002608577 -0.006729406 0.008802267 17 1 -0.005503341 0.001816185 0.005882206 18 8 -0.016571068 0.007522346 -0.001326044 19 8 0.009792428 -0.009533755 0.020804045 ------------------------------------------------------------------- Cartesian Forces: Max 0.030219859 RMS 0.006515302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028341665 RMS 0.005656148 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 DE= -1.82D-03 DEPred=-8.57D-03 R= 2.12D-01 Trust test= 2.12D-01 RLast= 3.70D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00518 0.01210 0.01948 0.01994 Eigenvalues --- 0.02119 0.02132 0.02154 0.02254 0.02287 Eigenvalues --- 0.02425 0.04022 0.06068 0.06717 0.08301 Eigenvalues --- 0.11441 0.11679 0.12763 0.15495 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.18050 0.18945 Eigenvalues --- 0.21147 0.22001 0.22525 0.22827 0.24419 Eigenvalues --- 0.25062 0.25708 0.29934 0.32455 0.33638 Eigenvalues --- 0.33658 0.33680 0.33687 0.33930 0.38253 Eigenvalues --- 0.39455 0.39808 0.41399 0.42309 0.45117 Eigenvalues --- 0.47560 0.48574 0.49865 0.73081 0.89391 Eigenvalues --- 8.65935 RFO step: Lambda=-1.28950966D-02 EMin= 2.85913093D-03 Quartic linear search produced a step of -0.40250. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.07676925 RMS(Int)= 0.02377638 Iteration 2 RMS(Cart)= 0.05393203 RMS(Int)= 0.00540155 Iteration 3 RMS(Cart)= 0.00614766 RMS(Int)= 0.00016904 Iteration 4 RMS(Cart)= 0.00006801 RMS(Int)= 0.00016504 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00127 0.00008 0.00410 0.00418 2.63342 R2 2.64610 0.00037 0.00226 0.00059 0.00285 2.64895 R3 2.05736 0.00035 -0.00015 0.00255 0.00239 2.05975 R4 2.66111 0.00220 -0.00082 0.01927 0.01846 2.67957 R5 2.05594 0.00061 -0.00016 0.00433 0.00417 2.06011 R6 2.65276 0.00135 -0.00423 0.01461 0.01037 2.66313 R7 2.81107 -0.00204 -0.00284 0.00576 0.00292 2.81398 R8 2.65979 -0.00080 0.00150 -0.00835 -0.00686 2.65293 R9 2.84616 -0.00307 -0.01175 0.02646 0.01471 2.86087 R10 2.63158 0.00051 -0.00044 0.00259 0.00215 2.63373 R11 2.05672 0.00071 0.00014 0.00199 0.00213 2.05884 R12 2.05534 0.00043 -0.00018 0.00256 0.00238 2.05773 R13 2.09451 0.00136 -0.00662 0.01644 0.00981 2.10433 R14 2.12419 -0.00706 0.01001 -0.03688 -0.02687 2.09732 R15 2.10113 -0.00102 -0.00327 0.00332 0.00005 2.10118 R16 2.13310 -0.01016 0.00906 -0.05135 -0.04229 2.09081 R17 2.71131 -0.01622 -0.01406 0.07602 0.06196 2.77327 R18 3.20912 0.00563 0.02280 -0.01062 0.01218 3.22130 R19 2.70528 0.02239 0.04009 -0.02244 0.01766 2.72293 A1 2.09480 -0.00040 0.00152 -0.00155 -0.00008 2.09472 A2 2.09693 0.00004 -0.00004 -0.00043 -0.00049 2.09645 A3 2.09142 0.00036 -0.00146 0.00206 0.00058 2.09200 A4 2.10597 0.00052 -0.00198 0.00137 -0.00063 2.10534 A5 2.09204 -0.00079 0.00176 -0.00720 -0.00541 2.08663 A6 2.08506 0.00027 0.00025 0.00587 0.00615 2.09120 A7 2.08289 -0.00116 -0.00018 -0.00799 -0.00816 2.07472 A8 2.05834 -0.00152 0.00767 0.00348 0.01127 2.06961 A9 2.14125 0.00274 -0.00840 0.00461 -0.00370 2.13755 A10 2.08599 0.00029 0.00430 0.00170 0.00581 2.09179 A11 2.13822 0.00187 -0.01313 -0.01506 -0.02826 2.10995 A12 2.05853 -0.00221 0.00842 0.01455 0.02290 2.08144 A13 2.10652 0.00089 -0.00407 0.00432 0.00017 2.10669 A14 2.08762 -0.00032 0.00177 -0.00325 -0.00146 2.08617 A15 2.08901 -0.00057 0.00229 -0.00101 0.00130 2.09031 A16 2.08989 -0.00014 0.00015 0.00226 0.00237 2.09225 A17 2.09337 0.00030 -0.00061 0.00002 -0.00056 2.09280 A18 2.09987 -0.00016 0.00039 -0.00219 -0.00177 2.09810 A19 1.90281 0.00553 0.02676 0.01254 0.03947 1.94228 A20 1.95937 -0.00824 -0.00790 -0.04039 -0.04812 1.91126 A21 1.80633 0.00179 -0.01659 0.02321 0.00699 1.81333 A22 1.97208 -0.00481 0.01100 -0.02434 -0.01303 1.95905 A23 1.96673 0.00457 -0.01272 -0.02287 -0.03555 1.93118 A24 1.95105 -0.00112 0.00418 0.02134 0.02577 1.97682 A25 1.82772 0.00357 -0.01705 0.06993 0.05290 1.88062 A26 1.80931 0.00173 0.00971 -0.02222 -0.01212 1.79719 A27 1.92719 -0.00407 0.00508 -0.01971 -0.01458 1.91261 A28 1.82162 0.00328 -0.00044 -0.01588 -0.01631 1.80531 A29 2.07048 -0.01809 0.00809 -0.08612 -0.07803 1.99245 D1 -0.00683 -0.00043 0.00023 0.00971 0.00991 0.00309 D2 3.11837 -0.00049 0.00950 0.01195 0.02128 3.13965 D3 -3.14010 -0.00011 -0.00380 -0.00095 -0.00473 3.13835 D4 -0.01491 -0.00017 0.00547 0.00129 0.00664 -0.00827 D5 -0.01508 0.00039 -0.00428 -0.00457 -0.00883 -0.02391 D6 3.13775 0.00043 0.00028 -0.01315 -0.01292 3.12483 D7 3.11822 0.00006 -0.00026 0.00605 0.00577 3.12399 D8 -0.01214 0.00011 0.00430 -0.00253 0.00168 -0.01046 D9 0.02011 -0.00021 0.00783 0.00275 0.01049 0.03060 D10 -3.08222 -0.00210 0.02485 -0.00004 0.02451 -3.05772 D11 -3.10515 -0.00015 -0.00140 0.00064 -0.00080 -3.10595 D12 0.07570 -0.00203 0.01562 -0.00215 0.01322 0.08892 D13 -0.01152 0.00089 -0.01190 -0.02019 -0.03206 -0.04358 D14 3.09726 -0.00077 -0.02205 0.02377 0.00126 3.09853 D15 3.08886 0.00277 -0.02898 -0.01731 -0.04631 3.04255 D16 -0.08554 0.00110 -0.03913 0.02666 -0.01298 -0.09852 D17 -0.59807 -0.00034 -0.01506 0.00390 -0.01102 -0.60910 D18 1.39286 0.00055 -0.02403 0.01707 -0.00712 1.38573 D19 2.58419 -0.00220 0.00214 0.00131 0.00361 2.58780 D20 -1.70807 -0.00131 -0.00683 0.01449 0.00752 -1.70055 D21 -0.01028 -0.00095 0.00797 0.02563 0.03376 0.02348 D22 3.13995 -0.00087 0.00016 0.01828 0.01871 -3.12453 D23 -3.12055 0.00057 0.01837 -0.01580 0.00193 -3.11862 D24 0.02968 0.00064 0.01056 -0.02314 -0.01312 0.01655 D25 -2.66180 0.00639 -0.02254 -0.05714 -0.07948 -2.74128 D26 1.55386 0.00193 0.00080 -0.11433 -0.11348 1.44038 D27 -0.62872 0.00467 0.00069 -0.08701 -0.08636 -0.71508 D28 0.44747 0.00480 -0.03266 -0.01405 -0.04665 0.40082 D29 -1.62005 0.00033 -0.00932 -0.07124 -0.08065 -1.70070 D30 2.48055 0.00308 -0.00943 -0.04392 -0.05353 2.42702 D31 0.02367 0.00032 0.00014 -0.01308 -0.01302 0.01065 D32 -3.12919 0.00028 -0.00444 -0.00445 -0.00891 -3.13810 D33 -3.12656 0.00024 0.00796 -0.00574 0.00205 -3.12451 D34 0.00376 0.00020 0.00338 0.00289 0.00616 0.00992 D35 1.02348 0.01228 0.04027 0.01105 0.05142 1.07490 D36 -3.13020 0.00697 0.06253 -0.02064 0.04179 -3.08841 D37 -1.18085 0.01024 0.04996 0.04017 0.09013 -1.09072 D38 -2.81239 0.02834 0.04323 0.36076 0.40399 -2.40840 Item Value Threshold Converged? Maximum Force 0.028342 0.000450 NO RMS Force 0.005656 0.000300 NO Maximum Displacement 0.656685 0.001800 NO RMS Displacement 0.122602 0.001200 NO Predicted change in Energy=-9.043403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367004 -2.807373 0.209963 2 6 0 -1.991937 -2.805841 -0.016215 3 6 0 -1.298272 -1.589838 -0.241594 4 6 0 -2.016498 -0.378180 -0.196068 5 6 0 -3.403988 -0.395906 0.017016 6 6 0 -4.078624 -1.599676 0.212536 7 1 0 0.657092 -2.486032 -0.055460 8 1 0 -3.892379 -3.747243 0.379285 9 1 0 -1.445687 -3.749274 -0.014761 10 6 0 0.149336 -1.648707 -0.585640 11 6 0 -1.312294 0.949988 -0.374889 12 1 0 -3.956479 0.542931 0.035291 13 1 0 -5.155495 -1.604354 0.373889 14 16 0 1.124085 -0.121447 -0.222282 15 1 0 -1.882424 1.792508 0.073922 16 1 0 -1.168761 1.174016 -1.448831 17 1 0 0.264952 -1.904078 -1.659510 18 8 0 -0.020999 1.019439 0.318971 19 8 0 1.729626 -0.592584 0.997382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393545 0.000000 3 C 2.442529 1.417968 0.000000 4 C 2.808862 2.434438 1.409267 0.000000 5 C 2.419457 2.793346 2.434418 1.403869 0.000000 6 C 1.401764 2.421038 2.817213 2.431332 1.393709 7 H 4.045623 2.668553 2.158996 3.407476 4.567959 8 H 1.089974 2.157391 3.430638 3.898787 3.406057 9 H 2.151543 1.090163 2.176316 3.423882 3.883430 10 C 3.786838 2.499651 1.489095 2.541031 3.815602 11 C 4.322228 3.833643 2.543360 1.513907 2.517977 12 H 3.406249 3.882828 3.419273 2.159977 1.089493 13 H 2.161672 3.406442 3.906046 3.417843 2.157656 14 S 5.250801 4.118013 2.832730 3.151168 4.542690 15 H 4.835431 4.600536 3.446889 2.191520 2.665999 16 H 4.841006 4.309208 3.018788 2.167346 3.099936 17 H 4.183537 2.933794 2.133754 3.110473 4.306558 18 O 5.084498 4.316216 2.958713 2.490105 3.679537 19 O 5.612572 4.447013 3.420197 3.937479 5.230086 6 7 8 9 10 6 C 0.000000 7 H 4.825397 0.000000 8 H 2.162067 4.741028 0.000000 9 H 3.406581 2.453389 2.478221 0.000000 10 C 4.302922 1.113562 4.655147 2.698589 0.000000 11 C 3.807682 3.973255 5.411987 4.714929 2.988979 12 H 2.153393 5.519773 4.304421 4.972887 4.695375 13 H 1.088902 5.894732 2.487461 4.302837 5.391094 14 S 5.426086 2.416025 6.218777 4.450609 1.847887 15 H 4.043442 4.977126 5.901017 5.559672 4.050312 16 H 4.349807 4.321015 5.914296 5.135371 3.232683 17 H 4.739607 1.750834 4.983708 3.006033 1.109855 18 O 4.830674 3.590033 6.141049 4.988160 2.822471 19 O 5.946931 2.417427 6.476177 4.590397 2.473595 11 12 13 14 15 11 C 0.000000 12 H 2.706596 0.000000 13 H 4.674990 2.482564 0.000000 14 S 2.665933 5.130289 6.479780 0.000000 15 H 1.111899 2.421702 4.726695 3.576318 0.000000 16 H 1.106409 3.220599 5.189961 2.905131 1.791822 17 H 3.504803 5.165335 5.797050 2.445712 4.613107 18 O 1.467551 3.974359 5.766312 1.704639 2.030415 19 O 3.676402 5.877653 6.986939 1.440913 4.425872 16 17 18 19 16 H 0.000000 17 H 3.402144 0.000000 18 O 2.113380 3.541625 0.000000 19 O 4.183955 3.305202 2.474581 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 2.932120 -1.002364 -0.214108 2 6 0 1.655538 -1.502411 0.035411 3 6 0 0.562882 -0.622738 0.242560 4 6 0 0.781759 0.766667 0.154923 5 6 0 2.075960 1.256646 -0.081320 6 6 0 3.146614 0.382177 -0.258601 7 1 0 -0.923622 -2.183032 0.111991 8 1 0 3.766678 -1.686115 -0.369158 9 1 0 1.496926 -2.580525 0.066541 10 6 0 -0.757962 -1.202244 0.612622 11 6 0 -0.362485 1.745261 0.312951 12 1 0 2.241937 2.332222 -0.132164 13 1 0 4.147750 0.771015 -0.438154 14 16 0 -2.230852 -0.154544 0.228426 15 1 0 -0.147406 2.725318 -0.166162 16 1 0 -0.571438 1.931675 1.383338 17 1 0 -0.763685 -1.450771 1.694278 18 8 0 -1.592565 1.312369 -0.360259 19 8 0 -2.627443 -0.851501 -0.968736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1858694 0.7131831 0.5770495 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 340.6438095874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.016642 0.008609 -0.005760 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.633821460287E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9982 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 0.000908234 0.001252124 -0.000616405 2 6 0.003419337 0.006122470 -0.000530414 3 6 -0.003653884 -0.002975968 0.000272099 4 6 0.010112242 0.001710495 0.000545297 5 6 0.001102488 0.000993778 0.000949847 6 6 0.000155758 -0.000620513 -0.000140659 7 1 -0.000892659 0.001718318 0.001890315 8 1 0.000405786 0.000386519 0.000079717 9 1 0.000047684 0.001309474 -0.000344831 10 6 -0.009063884 0.003121381 -0.013953898 11 6 0.011130787 -0.003781691 0.008733367 12 1 -0.000323525 -0.000016002 0.000315076 13 1 0.000373764 0.000186655 0.000041182 14 16 -0.015733203 -0.008147903 -0.005254631 15 1 0.003480301 -0.001897700 0.001985981 16 1 0.002727959 0.000060775 0.001117927 17 1 -0.000318385 0.001706613 0.000950152 18 8 -0.029158484 -0.001951172 -0.020107816 19 8 0.025279685 0.000822346 0.024067694 ------------------------------------------------------------------- Cartesian Forces: Max 0.029158484 RMS 0.007886927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055669526 RMS 0.010672671 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 15 14 DE= 1.37D-03 DEPred=-9.04D-03 R=-1.51D-01 Trust test=-1.51D-01 RLast= 4.96D-01 DXMaxT set to 8.92D-02 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52145. Iteration 1 RMS(Cart)= 0.05955927 RMS(Int)= 0.00577137 Iteration 2 RMS(Cart)= 0.00726796 RMS(Int)= 0.00006717 Iteration 3 RMS(Cart)= 0.00010231 RMS(Int)= 0.00003302 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00060 -0.00218 0.00000 -0.00219 2.63123 R2 2.64895 0.00025 -0.00149 0.00000 -0.00149 2.64746 R3 2.05975 -0.00052 -0.00125 0.00000 -0.00125 2.05850 R4 2.67957 -0.00980 -0.00962 0.00000 -0.00963 2.66994 R5 2.06011 -0.00111 -0.00218 0.00000 -0.00218 2.05794 R6 2.66313 -0.01533 -0.00541 0.00000 -0.00541 2.65772 R7 2.81398 -0.00768 -0.00152 0.00000 -0.00152 2.81246 R8 2.65293 -0.00194 0.00358 0.00000 0.00358 2.65651 R9 2.86087 -0.01537 -0.00767 0.00000 -0.00767 2.85320 R10 2.63373 -0.00048 -0.00112 0.00000 -0.00112 2.63261 R11 2.05884 0.00016 -0.00111 0.00000 -0.00111 2.05773 R12 2.05773 -0.00036 -0.00124 0.00000 -0.00124 2.05648 R13 2.10433 -0.00080 -0.00512 0.00000 -0.00512 2.09921 R14 2.09732 -0.00135 0.01401 0.00000 0.01401 2.11133 R15 2.10118 -0.00242 -0.00003 0.00000 -0.00003 2.10116 R16 2.09081 -0.00072 0.02205 0.00000 0.02205 2.11286 R17 2.77327 -0.01831 -0.03231 0.00000 -0.03231 2.74096 R18 3.22130 0.00534 -0.00635 0.00000 -0.00635 3.21495 R19 2.72293 0.03073 -0.00921 0.00000 -0.00921 2.71372 A1 2.09472 -0.00012 0.00004 0.00000 0.00006 2.09478 A2 2.09645 -0.00009 0.00025 0.00000 0.00026 2.09671 A3 2.09200 0.00021 -0.00030 0.00000 -0.00030 2.09170 A4 2.10534 -0.00211 0.00033 0.00000 0.00034 2.10568 A5 2.08663 0.00184 0.00282 0.00000 0.00283 2.08946 A6 2.09120 0.00028 -0.00321 0.00000 -0.00320 2.08800 A7 2.07472 0.00394 0.00426 0.00000 0.00427 2.07900 A8 2.06961 0.00805 -0.00588 0.00000 -0.00588 2.06374 A9 2.13755 -0.01222 0.00193 0.00000 0.00193 2.13949 A10 2.09179 0.00342 -0.00303 0.00000 -0.00297 2.08882 A11 2.10995 -0.01091 0.01474 0.00000 0.01477 2.12472 A12 2.08144 0.00749 -0.01194 0.00000 -0.01191 2.06952 A13 2.10669 -0.00380 -0.00009 0.00000 -0.00007 2.10662 A14 2.08617 0.00224 0.00076 0.00000 0.00076 2.08693 A15 2.09031 0.00155 -0.00068 0.00000 -0.00068 2.08963 A16 2.09225 -0.00144 -0.00123 0.00000 -0.00122 2.09103 A17 2.09280 0.00090 0.00029 0.00000 0.00029 2.09309 A18 2.09810 0.00053 0.00092 0.00000 0.00092 2.09902 A19 1.94228 -0.00150 -0.02058 0.00000 -0.02065 1.92163 A20 1.91126 0.00066 0.02509 0.00000 0.02503 1.93628 A21 1.81333 0.00204 -0.00365 0.00000 -0.00378 1.80954 A22 1.95905 0.00664 0.00679 0.00000 0.00678 1.96583 A23 1.93118 -0.00849 0.01854 0.00000 0.01852 1.94971 A24 1.97682 0.01067 -0.01344 0.00000 -0.01346 1.96336 A25 1.88062 0.00212 -0.02758 0.00000 -0.02759 1.85303 A26 1.79719 -0.01597 0.00632 0.00000 0.00629 1.80349 A27 1.91261 0.00463 0.00760 0.00000 0.00758 1.92019 A28 1.80531 0.00462 0.00851 0.00000 0.00851 1.81382 A29 1.99245 0.05567 0.04069 0.00000 0.04069 2.03314 D1 0.00309 0.00119 -0.00517 0.00000 -0.00516 -0.00208 D2 3.13965 0.00289 -0.01110 0.00000 -0.01107 3.12858 D3 3.13835 -0.00029 0.00247 0.00000 0.00246 3.14082 D4 -0.00827 0.00141 -0.00346 0.00000 -0.00344 -0.01171 D5 -0.02391 -0.00111 0.00461 0.00000 0.00461 -0.01930 D6 3.12483 -0.00102 0.00674 0.00000 0.00675 3.13157 D7 3.12399 0.00036 -0.00301 0.00000 -0.00300 3.12099 D8 -0.01046 0.00045 -0.00088 0.00000 -0.00086 -0.01132 D9 0.03060 0.00116 -0.00547 0.00000 -0.00544 0.02516 D10 -3.05772 0.00618 -0.01278 0.00000 -0.01275 -3.07047 D11 -3.10595 -0.00055 0.00042 0.00000 0.00044 -3.10551 D12 0.08892 0.00447 -0.00689 0.00000 -0.00687 0.08205 D13 -0.04358 -0.00354 0.01672 0.00000 0.01672 -0.02686 D14 3.09853 -0.00058 -0.00066 0.00000 -0.00056 3.09797 D15 3.04255 -0.00810 0.02415 0.00000 0.02412 3.06667 D16 -0.09852 -0.00513 0.00677 0.00000 0.00684 -0.09169 D17 -0.60910 -0.00376 0.00575 0.00000 0.00570 -0.60340 D18 1.38573 -0.00175 0.00371 0.00000 0.00378 1.38951 D19 2.58780 0.00091 -0.00188 0.00000 -0.00195 2.58586 D20 -1.70055 0.00292 -0.00392 0.00000 -0.00387 -1.70442 D21 0.02348 0.00346 -0.01760 0.00000 -0.01764 0.00584 D22 -3.12453 0.00174 -0.00975 0.00000 -0.00981 -3.13434 D23 -3.11862 0.00054 -0.00101 0.00000 -0.00090 -3.11952 D24 0.01655 -0.00118 0.00684 0.00000 0.00693 0.02349 D25 -2.74128 -0.00867 0.04145 0.00000 0.04143 -2.69985 D26 1.44038 -0.00997 0.05917 0.00000 0.05917 1.49955 D27 -0.71508 -0.01743 0.04503 0.00000 0.04502 -0.67006 D28 0.40082 -0.00572 0.02433 0.00000 0.02433 0.42515 D29 -1.70070 -0.00703 0.04205 0.00000 0.04207 -1.65863 D30 2.42702 -0.01448 0.02791 0.00000 0.02792 2.45495 D31 0.01065 -0.00116 0.00679 0.00000 0.00680 0.01745 D32 -3.13810 -0.00125 0.00465 0.00000 0.00465 -3.13345 D33 -3.12451 0.00056 -0.00107 0.00000 -0.00105 -3.12555 D34 0.00992 0.00047 -0.00321 0.00000 -0.00320 0.00672 D35 1.07490 -0.01791 -0.02681 0.00000 -0.02682 1.04809 D36 -3.08841 -0.01447 -0.02179 0.00000 -0.02179 -3.11020 D37 -1.09072 -0.01804 -0.04700 0.00000 -0.04700 -1.13772 D38 -2.40840 -0.04368 -0.21066 0.00000 -0.21066 -2.61906 Item Value Threshold Converged? Maximum Force 0.055670 0.000450 NO RMS Force 0.010673 0.000300 NO Maximum Displacement 0.359130 0.001800 NO RMS Displacement 0.064058 0.001200 NO Predicted change in Energy=-4.097356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386440 -2.808633 0.187327 2 6 0 -2.010650 -2.812680 -0.026988 3 6 0 -1.311049 -1.603416 -0.237821 4 6 0 -2.017745 -0.388095 -0.198362 5 6 0 -3.406950 -0.397352 0.016572 6 6 0 -4.090634 -1.597546 0.197923 7 1 0 0.608592 -2.524171 -0.008488 8 1 0 -3.917559 -3.745978 0.348268 9 1 0 -1.466309 -3.755875 -0.022105 10 6 0 0.141674 -1.675945 -0.553006 11 6 0 -1.320873 0.941490 -0.360252 12 1 0 -3.953397 0.544223 0.040016 13 1 0 -5.167298 -1.596946 0.356255 14 16 0 1.121978 -0.160638 -0.228703 15 1 0 -1.875825 1.776744 0.120025 16 1 0 -1.208162 1.220974 -1.436954 17 1 0 0.304693 -1.930642 -1.628573 18 8 0 -0.029467 0.975044 0.299263 19 8 0 1.919670 -0.412209 0.938608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392389 0.000000 3 C 2.437324 1.412873 0.000000 4 C 2.807327 2.430644 1.406407 0.000000 5 C 2.417407 2.790226 2.431482 1.405764 0.000000 6 C 1.400976 2.419394 2.813538 2.432422 1.393118 7 H 4.009930 2.635148 2.141356 3.390651 4.544069 8 H 1.089313 2.155960 3.424611 3.896597 3.403534 9 H 2.151286 1.089012 2.168806 3.417175 3.879080 10 C 3.778712 2.490253 1.488290 2.539178 3.814703 11 C 4.316229 3.831533 2.547868 1.509847 2.507232 12 H 3.403643 3.879117 3.416365 2.161664 1.088906 13 H 2.160596 3.404308 3.901746 3.418860 2.157137 14 S 5.245073 4.109425 2.828659 3.148098 4.541738 15 H 4.828268 4.593756 3.445650 2.192724 2.661154 16 H 4.860135 4.347683 3.070127 2.186010 3.092957 17 H 4.206284 2.950233 2.156824 3.133476 4.339790 18 O 5.059447 4.287000 2.929055 2.461509 3.656607 19 O 5.870441 4.705534 3.638750 4.098355 5.405853 6 7 8 9 10 6 C 0.000000 7 H 4.794159 0.000000 8 H 2.160629 4.701715 0.000000 9 H 3.404978 2.412985 2.479092 0.000000 10 C 4.299125 1.110854 4.644858 2.682084 0.000000 11 C 3.798663 3.982132 5.405287 4.711765 3.004524 12 H 2.151962 5.498103 4.301410 4.967928 4.695789 13 H 1.088245 5.861202 2.486011 4.301331 5.386853 14 S 5.423840 2.428651 6.211641 4.434822 1.833664 15 H 4.036988 4.968572 5.892472 5.549574 4.055161 16 H 4.350347 4.400819 5.932829 5.180488 3.315955 17 H 4.771366 1.751943 5.003074 3.008099 1.117269 18 O 4.808488 3.570200 6.116183 4.954733 2.789873 19 O 6.170687 2.660131 6.748018 4.854681 2.642576 11 12 13 14 15 11 C 0.000000 12 H 2.692252 0.000000 13 H 4.663908 2.481566 0.000000 14 S 2.683191 5.131128 6.477666 0.000000 15 H 1.111885 2.416985 4.719257 3.586347 0.000000 16 H 1.118079 3.189945 5.179868 2.966188 1.782930 17 H 3.535568 5.200046 5.830402 2.400105 4.642947 18 O 1.450453 3.956013 5.745928 1.701279 2.020862 19 O 3.744416 6.017902 7.208873 1.436041 4.457282 16 17 18 19 16 H 0.000000 17 H 3.501161 0.000000 18 O 2.112877 3.503030 0.000000 19 O 4.253693 3.391785 2.476362 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 2.953743 -1.005000 -0.222885 2 6 0 1.676815 -1.507411 0.013305 3 6 0 0.586178 -0.633643 0.221277 4 6 0 0.799752 0.754946 0.156582 5 6 0 2.094019 1.249860 -0.080286 6 6 0 3.166838 0.379213 -0.258633 7 1 0 -0.866907 -2.195226 0.033117 8 1 0 3.788766 -1.686325 -0.381431 9 1 0 1.514520 -2.584162 0.027949 10 6 0 -0.736285 -1.226215 0.560329 11 6 0 -0.332806 1.740902 0.314191 12 1 0 2.258566 2.325403 -0.123266 13 1 0 4.167172 0.770154 -0.434056 14 16 0 -2.205655 -0.178877 0.234203 15 1 0 -0.126349 2.713026 -0.184444 16 1 0 -0.528394 1.977724 1.389254 17 1 0 -0.783627 -1.505019 1.641216 18 8 0 -1.554167 1.289844 -0.325056 19 8 0 -2.868682 -0.723527 -0.917303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433810 0.6954814 0.5655894 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 339.8229557891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008306 0.003622 -0.001895 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008448 -0.005068 0.003915 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680803306072E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.000116956 0.000297877 0.000104115 2 6 0.002027390 0.002805331 0.000390946 3 6 -0.000209423 0.000228914 -0.002419600 4 6 0.004134613 0.002706835 0.000999601 5 6 0.001485279 0.000528543 -0.000391200 6 6 -0.000077611 -0.000302666 0.000073949 7 1 0.001087849 0.001179436 0.001519704 8 1 0.000151846 -0.000036182 -0.000067386 9 1 -0.000105656 0.000180500 -0.000555924 10 6 -0.002143552 -0.000255130 -0.004353333 11 6 0.009570996 -0.003118429 0.000421401 12 1 -0.000364585 0.000304463 0.000359437 13 1 -0.000054138 0.000208857 0.000064644 14 16 -0.009941760 0.001599707 -0.017503111 15 1 0.002946409 -0.001969696 0.002885155 16 1 0.002540850 -0.003356338 0.005329080 17 1 -0.002878527 0.001858896 0.003730263 18 8 -0.023369325 0.002659312 -0.010322200 19 8 0.015316300 -0.005520231 0.019734457 ------------------------------------------------------------------- Cartesian Forces: Max 0.023369325 RMS 0.005911366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025516439 RMS 0.004323017 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 15 14 16 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00649 0.01260 0.01983 0.01986 Eigenvalues --- 0.02123 0.02154 0.02170 0.02261 0.02325 Eigenvalues --- 0.03432 0.03898 0.05446 0.07856 0.08782 Eigenvalues --- 0.11461 0.12663 0.14577 0.15516 0.15963 Eigenvalues --- 0.16000 0.16002 0.16023 0.17301 0.20031 Eigenvalues --- 0.21987 0.22131 0.22600 0.23245 0.24473 Eigenvalues --- 0.25763 0.27143 0.30953 0.33424 0.33639 Eigenvalues --- 0.33671 0.33680 0.33690 0.34539 0.38471 Eigenvalues --- 0.39593 0.40281 0.41419 0.42491 0.44651 Eigenvalues --- 0.48473 0.49544 0.52007 0.77324 1.10137 Eigenvalues --- 10.37920 RFO step: Lambda=-5.77182764D-03 EMin= 4.44463401D-03 Quartic linear search produced a step of -0.00200. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.01632883 RMS(Int)= 0.00016604 Iteration 2 RMS(Cart)= 0.00022823 RMS(Int)= 0.00006172 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 0.00058 0.00000 0.00214 0.00212 2.63336 R2 2.64746 0.00055 0.00000 0.00032 0.00030 2.64776 R3 2.05850 -0.00005 0.00000 0.00071 0.00071 2.05922 R4 2.66994 -0.00370 -0.00002 0.00112 0.00110 2.67104 R5 2.05794 -0.00021 0.00000 0.00114 0.00114 2.05907 R6 2.65772 -0.00700 -0.00001 0.00074 0.00075 2.65847 R7 2.81246 -0.00417 0.00000 -0.00625 -0.00625 2.80621 R8 2.65651 -0.00157 0.00001 -0.00394 -0.00392 2.65259 R9 2.85320 -0.00996 -0.00001 -0.00482 -0.00483 2.84837 R10 2.63261 0.00009 0.00000 0.00099 0.00099 2.63360 R11 2.05773 0.00045 0.00000 0.00095 0.00095 2.05868 R12 2.05648 0.00006 0.00000 0.00087 0.00087 2.05735 R13 2.09921 0.00030 -0.00001 0.00739 0.00738 2.10660 R14 2.11133 -0.00443 0.00003 -0.02115 -0.02112 2.09021 R15 2.10116 -0.00170 0.00000 0.00097 0.00097 2.10213 R16 2.11286 -0.00571 0.00004 -0.02664 -0.02660 2.08626 R17 2.74096 -0.01973 -0.00006 -0.03960 -0.03966 2.70130 R18 3.21495 0.00556 -0.00001 0.00328 0.00327 3.21822 R19 2.71372 0.02552 -0.00002 0.04377 0.04376 2.75748 A1 2.09478 -0.00013 0.00000 -0.00026 -0.00028 2.09450 A2 2.09671 -0.00010 0.00000 -0.00096 -0.00096 2.09574 A3 2.09170 0.00022 0.00000 0.00123 0.00123 2.09294 A4 2.10568 -0.00091 0.00000 0.00009 0.00009 2.10577 A5 2.08946 0.00056 0.00001 -0.00270 -0.00270 2.08675 A6 2.08800 0.00036 -0.00001 0.00264 0.00263 2.09063 A7 2.07900 0.00112 0.00001 -0.00207 -0.00203 2.07696 A8 2.06374 0.00398 -0.00001 0.00181 0.00179 2.06553 A9 2.13949 -0.00512 0.00000 0.00012 0.00011 2.13959 A10 2.08882 0.00250 -0.00001 0.00263 0.00253 2.09135 A11 2.12472 -0.00669 0.00003 -0.00955 -0.00966 2.11507 A12 2.06952 0.00419 -0.00002 0.00734 0.00718 2.07670 A13 2.10662 -0.00181 0.00000 -0.00025 -0.00024 2.10639 A14 2.08693 0.00113 0.00000 0.00051 0.00050 2.08743 A15 2.08963 0.00068 0.00000 -0.00025 -0.00027 2.08936 A16 2.09103 -0.00078 0.00000 -0.00020 -0.00021 2.09082 A17 2.09309 0.00060 0.00000 0.00122 0.00122 2.09431 A18 2.09902 0.00018 0.00000 -0.00098 -0.00098 2.09804 A19 1.92163 0.00222 -0.00004 0.00347 0.00344 1.92507 A20 1.93628 -0.00385 0.00005 -0.01168 -0.01162 1.92466 A21 1.80954 0.00192 -0.00001 0.02329 0.02330 1.83284 A22 1.96583 0.00164 0.00001 -0.00988 -0.01012 1.95571 A23 1.94971 0.00037 0.00003 0.00131 0.00134 1.95104 A24 1.96336 -0.00188 -0.00002 -0.00338 -0.00355 1.95981 A25 1.85303 0.00242 -0.00005 0.03398 0.03397 1.88700 A26 1.80349 -0.00311 0.00001 -0.02830 -0.02851 1.77498 A27 1.92019 0.00059 0.00001 0.00657 0.00661 1.92681 A28 1.81382 0.00500 0.00002 -0.00210 -0.00209 1.81173 A29 2.03314 0.00733 0.00007 -0.00840 -0.00832 2.02482 D1 -0.00208 0.00012 -0.00001 0.00656 0.00656 0.00448 D2 3.12858 0.00062 -0.00002 0.00962 0.00958 3.13816 D3 3.14082 -0.00013 0.00000 0.00007 0.00009 3.14090 D4 -0.01171 0.00037 -0.00001 0.00313 0.00311 -0.00860 D5 -0.01930 -0.00013 0.00001 -0.00172 -0.00170 -0.02101 D6 3.13157 -0.00005 0.00001 -0.00679 -0.00679 3.12478 D7 3.12099 0.00012 -0.00001 0.00475 0.00476 3.12575 D8 -0.01132 0.00020 0.00000 -0.00031 -0.00033 -0.01164 D9 0.02516 0.00022 -0.00001 -0.00126 -0.00129 0.02386 D10 -3.07047 0.00078 -0.00002 0.00200 0.00194 -3.06853 D11 -3.10551 -0.00027 0.00000 -0.00428 -0.00429 -3.10980 D12 0.08205 0.00029 -0.00001 -0.00102 -0.00106 0.08099 D13 -0.02686 -0.00056 0.00003 -0.00886 -0.00884 -0.03570 D14 3.09797 -0.00050 0.00000 0.02053 0.02042 3.11838 D15 3.06667 -0.00089 0.00004 -0.01223 -0.01216 3.05451 D16 -0.09169 -0.00083 0.00001 0.01717 0.01709 -0.07460 D17 -0.60340 -0.00148 0.00001 -0.00388 -0.00385 -0.60725 D18 1.38951 -0.00005 0.00001 0.01974 0.01974 1.40925 D19 2.58586 -0.00108 0.00000 -0.00044 -0.00045 2.58541 D20 -1.70442 0.00034 -0.00001 0.02317 0.02315 -1.68127 D21 0.00584 0.00050 -0.00003 0.01383 0.01383 0.01967 D22 -3.13434 -0.00001 -0.00002 0.00874 0.00878 -3.12556 D23 -3.11952 0.00055 0.00000 -0.01447 -0.01462 -3.13413 D24 0.02349 0.00004 0.00001 -0.01956 -0.01967 0.00382 D25 -2.69985 0.00135 0.00008 0.02014 0.02017 -2.67968 D26 1.49955 -0.00315 0.00011 -0.01762 -0.01750 1.48205 D27 -0.67006 -0.00277 0.00008 -0.02475 -0.02458 -0.69464 D28 0.42515 0.00139 0.00004 0.04918 0.04914 0.47429 D29 -1.65863 -0.00310 0.00008 0.01142 0.01147 -1.64716 D30 2.45495 -0.00273 0.00005 0.00429 0.00439 2.45933 D31 0.01745 -0.00018 0.00001 -0.00849 -0.00850 0.00895 D32 -3.13345 -0.00025 0.00001 -0.00340 -0.00339 -3.13685 D33 -3.12555 0.00034 0.00000 -0.00339 -0.00344 -3.12899 D34 0.00672 0.00026 -0.00001 0.00170 0.00167 0.00839 D35 1.04809 -0.00132 -0.00005 0.03794 0.03775 1.08584 D36 -3.11020 -0.00232 -0.00004 0.00627 0.00642 -3.10378 D37 -1.13772 -0.00087 -0.00009 0.03370 0.03357 -1.10415 D38 -2.61906 -0.00048 -0.00039 -0.02873 -0.02912 -2.64818 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.004323 0.000300 NO Maximum Displacement 0.061047 0.001800 NO RMS Displacement 0.016392 0.001200 NO Predicted change in Energy=-2.088793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.388888 -2.808397 0.186942 2 6 0 -2.011486 -2.812744 -0.024295 3 6 0 -1.309805 -1.602708 -0.227550 4 6 0 -2.018192 -0.388026 -0.184778 5 6 0 -3.407662 -0.396790 0.014330 6 6 0 -4.092871 -1.596978 0.193978 7 1 0 0.612642 -2.523681 0.001398 8 1 0 -3.920574 -3.746849 0.341998 9 1 0 -1.470728 -3.758703 -0.025113 10 6 0 0.139922 -1.672537 -0.541543 11 6 0 -1.314489 0.932629 -0.365317 12 1 0 -3.954722 0.545137 0.031819 13 1 0 -5.171273 -1.595020 0.343393 14 16 0 1.110801 -0.155518 -0.251893 15 1 0 -1.853682 1.765425 0.137824 16 1 0 -1.199272 1.193080 -1.431952 17 1 0 0.289380 -1.898337 -1.613978 18 8 0 -0.047405 0.966590 0.295525 19 8 0 1.942552 -0.398223 0.922219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393512 0.000000 3 C 2.438868 1.413455 0.000000 4 C 2.806275 2.430032 1.406802 0.000000 5 C 2.417849 2.790633 2.431819 1.403691 0.000000 6 C 1.401134 2.420308 2.814813 2.430908 1.393641 7 H 4.015935 2.640126 2.143925 3.393666 4.548260 8 H 1.089690 2.156697 3.426053 3.895927 3.404900 9 H 2.151136 1.089614 2.171449 3.418577 3.880171 10 C 3.778012 2.489212 1.484984 2.536672 3.810758 11 C 4.313166 3.824908 2.539082 1.507290 2.508557 12 H 3.404471 3.880036 3.417030 2.160522 1.089407 13 H 2.161864 3.406214 3.903455 3.417267 2.157397 14 S 5.241903 4.106255 2.820334 3.138337 4.532724 15 H 4.824844 4.583756 3.431271 2.183687 2.665573 16 H 4.840150 4.322940 3.046183 2.173930 3.081624 17 H 4.195376 2.942315 2.137048 3.106210 4.309774 18 O 5.042601 4.271214 2.910078 2.439196 3.637197 19 O 5.896934 4.728660 3.653845 4.112547 5.426698 6 7 8 9 10 6 C 0.000000 7 H 4.799762 0.000000 8 H 2.161838 4.707675 0.000000 9 H 3.405391 2.422067 2.477228 0.000000 10 C 4.296887 1.114762 4.644464 2.685699 0.000000 11 C 3.798832 3.974216 5.402730 4.706245 2.988856 12 H 2.152682 5.502670 4.303316 4.969558 4.691794 13 H 1.088705 5.867967 2.488899 4.302482 5.384971 14 S 5.418007 2.433211 6.210081 4.438317 1.824239 15 H 4.040157 4.949525 5.890577 5.539783 4.031821 16 H 4.336011 4.376281 5.912300 5.154904 3.286035 17 H 4.750121 1.762099 4.996654 3.013873 1.106092 18 O 4.790406 3.564290 6.100829 4.945407 2.775026 19 O 6.196263 2.670982 6.776888 4.882698 2.648764 11 12 13 14 15 11 C 0.000000 12 H 2.697905 0.000000 13 H 4.665411 2.481400 0.000000 14 S 2.660632 5.121614 6.472324 0.000000 15 H 1.112398 2.432017 4.726654 3.553880 0.000000 16 H 1.104002 3.186685 5.167412 2.923643 1.794444 17 H 3.485100 5.166393 5.808789 2.359539 4.591806 18 O 1.429464 3.938818 5.728713 1.703008 1.981324 19 O 3.746630 6.038260 7.236979 1.459197 4.439374 16 17 18 19 16 H 0.000000 17 H 3.435997 0.000000 18 O 2.088605 3.459398 0.000000 19 O 4.236204 3.378700 2.493068 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 2.955846 -1.004471 -0.218319 2 6 0 1.677096 -1.508201 0.011749 3 6 0 0.583286 -0.634941 0.208858 4 6 0 0.798243 0.753669 0.140667 5 6 0 2.093115 1.249812 -0.077269 6 6 0 3.168182 0.380102 -0.250678 7 1 0 -0.871197 -2.198437 0.018149 8 1 0 3.792538 -1.686260 -0.368438 9 1 0 1.519592 -2.586177 0.032219 10 6 0 -0.738025 -1.224288 0.543500 11 6 0 -0.338068 1.728756 0.313658 12 1 0 2.257825 2.326054 -0.114441 13 1 0 4.170002 0.773412 -0.414820 14 16 0 -2.198541 -0.172092 0.247487 15 1 0 -0.144657 2.692268 -0.207558 16 1 0 -0.532014 1.947257 1.378299 17 1 0 -0.786041 -1.470752 1.620714 18 8 0 -1.535095 1.286108 -0.330204 19 8 0 -2.893335 -0.721924 -0.911910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2589694 0.6952971 0.5658943 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 340.0796054521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000323 0.000413 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693558257219E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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 0.000252019 0.000721806 -0.000405863 2 6 0.001762154 0.003027147 0.000677783 3 6 -0.004227724 -0.001542398 0.000001152 4 6 0.003184784 -0.000767226 -0.002160816 5 6 0.000306885 0.000664785 0.000842975 6 6 -0.000000883 -0.000725439 -0.000038734 7 1 0.000440784 0.002619680 0.000385912 8 1 0.000236112 0.000243254 0.000024874 9 1 -0.000028451 0.000648997 -0.000425329 10 6 -0.001182082 -0.000571105 -0.001570954 11 6 0.000298834 -0.002188196 0.004598998 12 1 -0.000283714 0.000125102 0.000290336 13 1 0.000219362 0.000103186 0.000137274 14 16 0.004093941 -0.000146686 0.002204922 15 1 -0.000102126 0.000049834 0.000493657 16 1 0.001408680 -0.000487739 -0.001193567 17 1 -0.001598661 -0.002465023 -0.002222386 18 8 -0.008130545 0.001928169 -0.003935504 19 8 0.003350631 -0.001238149 0.002295271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008130545 RMS 0.002016446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020464773 RMS 0.003126594 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 13 15 14 16 17 DE= -1.28D-03 DEPred=-2.09D-03 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.5000D-01 4.0554D-01 Trust test= 6.11D-01 RLast= 1.35D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00716 0.01418 0.01984 0.01998 Eigenvalues --- 0.02122 0.02152 0.02181 0.02263 0.02343 Eigenvalues --- 0.03496 0.04682 0.05256 0.08072 0.09076 Eigenvalues --- 0.11586 0.12675 0.14424 0.15505 0.15999 Eigenvalues --- 0.16000 0.16010 0.16026 0.19179 0.20948 Eigenvalues --- 0.21991 0.22124 0.22702 0.24270 0.24582 Eigenvalues --- 0.25879 0.29631 0.31245 0.33512 0.33651 Eigenvalues --- 0.33676 0.33686 0.33724 0.38801 0.39617 Eigenvalues --- 0.40723 0.41276 0.42637 0.44271 0.45823 Eigenvalues --- 0.48487 0.49658 0.53444 0.78034 1.22393 Eigenvalues --- 10.29416 RFO step: Lambda=-1.61440795D-03 EMin= 4.49624468D-03 Quartic linear search produced a step of -0.03510. Iteration 1 RMS(Cart)= 0.06764822 RMS(Int)= 0.00270084 Iteration 2 RMS(Cart)= 0.00315041 RMS(Int)= 0.00006440 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00006435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00082 -0.00007 -0.00119 -0.00127 2.63209 R2 2.64776 -0.00105 -0.00001 -0.00233 -0.00236 2.64540 R3 2.05922 -0.00032 -0.00002 -0.00092 -0.00094 2.05827 R4 2.67104 -0.00434 -0.00004 -0.00732 -0.00734 2.66370 R5 2.05907 -0.00058 -0.00004 -0.00163 -0.00167 2.05741 R6 2.65847 -0.00332 -0.00003 -0.00570 -0.00570 2.65277 R7 2.80621 -0.00154 0.00022 0.00504 0.00526 2.81147 R8 2.65259 0.00020 0.00014 -0.00101 -0.00087 2.65172 R9 2.84837 -0.00193 0.00017 -0.00978 -0.00961 2.83875 R10 2.63360 -0.00034 -0.00003 -0.00004 -0.00009 2.63351 R11 2.05868 0.00026 -0.00003 0.00047 0.00044 2.05912 R12 2.05735 -0.00020 -0.00003 -0.00065 -0.00068 2.05668 R13 2.10660 -0.00163 -0.00026 -0.00013 -0.00039 2.10620 R14 2.09021 0.00244 0.00074 0.00170 0.00244 2.09265 R15 2.10213 0.00031 -0.00003 0.00170 0.00167 2.10380 R16 2.08626 0.00119 0.00093 -0.00098 -0.00005 2.08622 R17 2.70130 -0.00033 0.00139 -0.00899 -0.00760 2.69369 R18 3.21822 0.00453 -0.00011 0.00852 0.00840 3.22662 R19 2.75748 0.00396 -0.00154 0.00854 0.00701 2.76449 A1 2.09450 -0.00016 0.00001 -0.00006 -0.00012 2.09438 A2 2.09574 0.00000 0.00003 -0.00057 -0.00055 2.09519 A3 2.09294 0.00016 -0.00004 0.00069 0.00063 2.09357 A4 2.10577 0.00026 0.00000 0.00106 0.00106 2.10683 A5 2.08675 0.00026 0.00009 0.00114 0.00123 2.08798 A6 2.09063 -0.00051 -0.00009 -0.00223 -0.00233 2.08831 A7 2.07696 0.00127 0.00007 0.00116 0.00112 2.07808 A8 2.06553 -0.00085 -0.00006 0.00136 0.00114 2.06667 A9 2.13959 -0.00049 0.00000 -0.00116 -0.00132 2.13827 A10 2.09135 -0.00050 -0.00009 0.00063 0.00030 2.09166 A11 2.11507 0.00343 0.00034 0.00368 0.00376 2.11883 A12 2.07670 -0.00292 -0.00025 -0.00387 -0.00438 2.07232 A13 2.10639 -0.00025 0.00001 -0.00034 -0.00036 2.10603 A14 2.08743 0.00036 -0.00002 0.00141 0.00140 2.08883 A15 2.08936 -0.00011 0.00001 -0.00105 -0.00104 2.08833 A16 2.09082 -0.00066 0.00001 -0.00152 -0.00156 2.08926 A17 2.09431 0.00042 -0.00004 0.00143 0.00141 2.09572 A18 2.09804 0.00023 0.00003 0.00008 0.00014 2.09818 A19 1.92507 0.00202 -0.00012 0.00237 0.00221 1.92727 A20 1.92466 -0.00381 0.00041 0.00931 0.00968 1.93434 A21 1.83284 0.00052 -0.00082 0.01079 0.00989 1.84274 A22 1.95571 -0.00165 0.00036 0.00087 0.00118 1.95689 A23 1.95104 -0.00152 -0.00005 0.00765 0.00757 1.95861 A24 1.95981 0.00693 0.00012 0.00493 0.00507 1.96488 A25 1.88700 0.00115 -0.00119 0.02042 0.01906 1.90607 A26 1.77498 -0.00578 0.00100 -0.02251 -0.02152 1.75346 A27 1.92681 0.00041 -0.00023 -0.01347 -0.01372 1.91309 A28 1.81173 0.00401 0.00007 0.01668 0.01675 1.82848 A29 2.02482 0.02046 0.00029 0.03237 0.03266 2.05748 D1 0.00448 0.00014 -0.00023 -0.01063 -0.01087 -0.00639 D2 3.13816 0.00122 -0.00034 -0.01518 -0.01555 3.12262 D3 3.14090 -0.00033 0.00000 0.00512 0.00510 -3.13718 D4 -0.00860 0.00076 -0.00011 0.00057 0.00043 -0.00817 D5 -0.02101 -0.00052 0.00006 0.01311 0.01316 -0.00784 D6 3.12478 -0.00011 0.00024 0.01493 0.01515 3.13994 D7 3.12575 -0.00006 -0.00017 -0.00261 -0.00280 3.12295 D8 -0.01164 0.00035 0.00001 -0.00080 -0.00081 -0.01245 D9 0.02386 0.00097 0.00005 -0.01202 -0.01199 0.01188 D10 -3.06853 0.00252 -0.00007 -0.04215 -0.04227 -3.11080 D11 -3.10980 -0.00012 0.00015 -0.00748 -0.00733 -3.11713 D12 0.08099 0.00143 0.00004 -0.03761 -0.03761 0.04338 D13 -0.03570 -0.00163 0.00031 0.03216 0.03248 -0.00321 D14 3.11838 -0.00222 -0.00072 -0.00921 -0.01000 3.10839 D15 3.05451 -0.00326 0.00043 0.06371 0.06414 3.11865 D16 -0.07460 -0.00385 -0.00060 0.02235 0.02166 -0.05294 D17 -0.60725 -0.00250 0.00014 0.01156 0.01166 -0.59559 D18 1.40925 -0.00291 -0.00069 0.03154 0.03087 1.44012 D19 2.58541 -0.00095 0.00002 -0.01979 -0.01980 2.56561 D20 -1.68127 -0.00136 -0.00081 0.00018 -0.00059 -1.68187 D21 0.01967 0.00122 -0.00049 -0.03018 -0.03065 -0.01098 D22 -3.12556 0.00016 -0.00031 -0.02556 -0.02584 3.13178 D23 -3.13413 0.00184 0.00051 0.01033 0.01076 -3.12338 D24 0.00382 0.00078 0.00069 0.01495 0.01557 0.01939 D25 -2.67968 -0.00240 -0.00071 -0.01221 -0.01288 -2.69257 D26 1.48205 -0.00161 0.00061 -0.04482 -0.04425 1.43780 D27 -0.69464 -0.00632 0.00086 -0.03667 -0.03582 -0.73046 D28 0.47429 -0.00299 -0.00172 -0.05327 -0.05494 0.41935 D29 -1.64716 -0.00221 -0.00040 -0.08587 -0.08631 -1.73346 D30 2.45933 -0.00692 -0.00015 -0.07772 -0.07788 2.38146 D31 0.00895 -0.00015 0.00030 0.00733 0.00761 0.01656 D32 -3.13685 -0.00057 0.00012 0.00551 0.00562 -3.13123 D33 -3.12899 0.00091 0.00012 0.00269 0.00279 -3.12621 D34 0.00839 0.00049 -0.00006 0.00088 0.00080 0.00919 D35 1.08584 0.00091 -0.00132 -0.04926 -0.05060 1.03524 D36 -3.10378 -0.00116 -0.00023 -0.05922 -0.05950 3.11990 D37 -1.10415 -0.00260 -0.00118 -0.05266 -0.05376 -1.15792 D38 -2.64818 -0.00124 0.00102 0.14028 0.14130 -2.50688 Item Value Threshold Converged? Maximum Force 0.020465 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.333431 0.001800 NO RMS Displacement 0.068233 0.001200 NO Predicted change in Energy=-8.625713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374770 -2.803572 0.197741 2 6 0 -2.005568 -2.807826 -0.057751 3 6 0 -1.311422 -1.601784 -0.282498 4 6 0 -2.016847 -0.389194 -0.231393 5 6 0 -3.394193 -0.393381 0.036855 6 6 0 -4.074939 -1.592139 0.240992 7 1 0 0.618467 -2.512291 -0.038509 8 1 0 -3.899562 -3.741589 0.373970 9 1 0 -1.463641 -3.751986 -0.072443 10 6 0 0.142678 -1.668674 -0.590022 11 6 0 -1.321998 0.929088 -0.420938 12 1 0 -3.937381 0.549987 0.085005 13 1 0 -5.145113 -1.587462 0.438996 14 16 0 1.121857 -0.158854 -0.160451 15 1 0 -1.863473 1.763980 0.078216 16 1 0 -1.178101 1.175641 -1.487367 17 1 0 0.308636 -1.883906 -1.663533 18 8 0 -0.069842 0.990316 0.257473 19 8 0 1.799460 -0.468006 1.098663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.435637 1.409570 0.000000 4 C 2.803094 2.424884 1.403785 0.000000 5 C 2.415633 2.786894 2.429024 1.403231 0.000000 6 C 1.399885 2.418561 2.812678 2.430219 1.393596 7 H 4.010811 2.640696 2.147796 3.389636 4.538381 8 H 1.089192 2.155344 3.421722 3.892253 3.402873 9 H 2.150559 1.088733 2.165793 3.411697 3.875462 10 C 3.779022 2.489165 1.487768 2.535593 3.811667 11 C 4.304578 3.816242 2.534678 1.502202 2.500498 12 H 3.402293 3.876492 3.414797 2.161162 1.089640 13 H 2.161305 3.404818 3.901018 3.416331 2.157144 14 S 5.229005 4.099803 2.831570 3.147944 4.526438 15 H 4.812571 4.576034 3.429759 2.180720 2.645566 16 H 4.847586 4.312368 3.030442 2.174782 3.113864 17 H 4.228192 2.964407 2.147427 3.113369 4.338656 18 O 5.031869 4.274609 2.924393 2.435748 3.607575 19 O 5.747972 4.614140 3.587568 4.042210 5.301606 6 7 8 9 10 6 C 0.000000 7 H 4.790915 0.000000 8 H 2.160689 4.700415 0.000000 9 H 3.403242 2.423462 2.476511 0.000000 10 C 4.299388 1.114555 4.643917 2.681108 0.000000 11 C 3.791230 3.969225 5.393602 4.696165 2.987010 12 H 2.152198 5.490771 4.301460 4.964993 4.693080 13 H 1.088347 5.856806 2.489154 4.301159 5.387597 14 S 5.405751 2.409759 6.191627 4.427543 1.850102 15 H 4.022514 4.945720 5.877451 5.532490 4.031661 16 H 4.363428 4.350597 5.920311 5.134691 3.261872 17 H 4.788327 1.769623 5.031038 3.026922 1.107382 18 O 4.765516 3.581847 6.088617 4.953882 2.798863 19 O 6.042171 2.620497 6.612138 4.775336 2.652958 11 12 13 14 15 11 C 0.000000 12 H 2.690711 0.000000 13 H 4.657115 2.480447 0.000000 14 S 2.687731 5.114547 6.455630 0.000000 15 H 1.113281 2.403107 4.704412 3.558995 0.000000 16 H 1.103978 3.236885 5.204114 2.971765 1.807465 17 H 3.480797 5.197104 5.852511 2.428248 4.588989 18 O 1.425442 3.896344 5.695284 1.707453 1.961582 19 O 3.742266 5.913980 7.065085 1.462904 4.409098 16 17 18 19 16 H 0.000000 17 H 3.406207 0.000000 18 O 2.075344 3.477738 0.000000 19 O 4.272586 3.443407 2.515669 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 2.930843 -1.003557 -0.231180 2 6 0 1.664066 -1.501621 0.064148 3 6 0 0.580015 -0.627727 0.283300 4 6 0 0.789745 0.756877 0.185842 5 6 0 2.066947 1.249688 -0.122291 6 6 0 3.136261 0.378284 -0.320611 7 1 0 -0.885013 -2.189276 0.115115 8 1 0 3.759919 -1.688816 -0.402616 9 1 0 1.507104 -2.577792 0.114734 10 6 0 -0.741706 -1.213569 0.634434 11 6 0 -0.336857 1.733810 0.367445 12 1 0 2.224728 2.324563 -0.206332 13 1 0 4.125915 0.768881 -0.549780 14 16 0 -2.215000 -0.181640 0.201533 15 1 0 -0.149540 2.693428 -0.164947 16 1 0 -0.540629 1.942864 1.432123 17 1 0 -0.796281 -1.441796 1.716667 18 8 0 -1.536858 1.311050 -0.275328 19 8 0 -2.755902 -0.755917 -1.030424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1855476 0.7056905 0.5759269 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 340.3496233501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002119 0.002702 -0.001626 Ang= 0.44 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) = -0.701257472448E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.000176221 -0.000251592 0.000563762 2 6 0.001297488 0.000284709 0.000426135 3 6 0.001798667 -0.001265844 -0.000730487 4 6 0.001219047 0.000265291 0.001018297 5 6 -0.001246324 0.000515811 -0.000697087 6 6 -0.000613386 -0.000003803 -0.000242177 7 1 -0.000840576 0.000542333 -0.001094765 8 1 -0.000034774 -0.000074192 -0.000265324 9 1 0.000030618 -0.000143760 -0.000434282 10 6 0.001596043 0.005048293 0.001165014 11 6 0.001436991 -0.000155052 0.003465100 12 1 -0.000186210 0.000099789 0.000192179 13 1 0.000037110 0.000071539 0.000166152 14 16 -0.002750370 -0.005173445 0.002736298 15 1 -0.001640379 0.000605374 -0.001220258 16 1 0.000177751 -0.000290091 -0.001249419 17 1 -0.000784054 0.001176391 0.001002565 18 8 0.000042990 -0.001276755 -0.003470859 19 8 0.000635591 0.000025005 -0.001330843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173445 RMS 0.001487072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018434905 RMS 0.004229557 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 15 14 16 17 18 DE= -7.70D-04 DEPred=-8.63D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.5227D-01 7.6766D-01 Trust test= 8.93D-01 RLast= 2.56D-01 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00827 0.01420 0.01973 0.01987 Eigenvalues --- 0.02124 0.02155 0.02185 0.02266 0.02347 Eigenvalues --- 0.03065 0.04990 0.05384 0.08017 0.09549 Eigenvalues --- 0.11535 0.12756 0.14386 0.15568 0.15988 Eigenvalues --- 0.15999 0.16001 0.16028 0.19198 0.20998 Eigenvalues --- 0.21786 0.22014 0.22599 0.24325 0.24421 Eigenvalues --- 0.25107 0.28867 0.30306 0.33467 0.33655 Eigenvalues --- 0.33663 0.33685 0.33700 0.38484 0.39553 Eigenvalues --- 0.40340 0.41145 0.42411 0.44287 0.46121 Eigenvalues --- 0.48530 0.49689 0.52515 0.78465 1.25730 Eigenvalues --- 11.25961 RFO step: Lambda=-3.98237496D-04 EMin= 4.65741666D-03 Quartic linear search produced a step of -0.09009. Iteration 1 RMS(Cart)= 0.01411726 RMS(Int)= 0.00012966 Iteration 2 RMS(Cart)= 0.00014984 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 0.00204 0.00011 0.00161 0.00172 2.63381 R2 2.64540 0.00275 0.00021 0.00102 0.00123 2.64663 R3 2.05827 0.00004 0.00008 -0.00020 -0.00011 2.05816 R4 2.66370 -0.00128 0.00066 -0.00195 -0.00128 2.66242 R5 2.05741 0.00015 0.00015 0.00010 0.00025 2.05765 R6 2.65277 -0.00591 0.00051 0.00025 0.00077 2.65354 R7 2.81147 -0.00055 -0.00047 0.00065 0.00018 2.81165 R8 2.65172 0.00010 0.00008 0.00254 0.00262 2.65434 R9 2.83875 -0.00633 0.00087 -0.00392 -0.00306 2.83569 R10 2.63351 0.00117 0.00001 0.00128 0.00129 2.63481 R11 2.05912 0.00019 -0.00004 0.00061 0.00057 2.05969 R12 2.05668 -0.00001 0.00006 -0.00024 -0.00018 2.05650 R13 2.10620 -0.00131 0.00004 -0.00034 -0.00030 2.10590 R14 2.09265 -0.00132 -0.00022 -0.00114 -0.00136 2.09128 R15 2.10380 0.00070 -0.00015 0.00273 0.00258 2.10637 R16 2.08622 0.00117 0.00000 0.00023 0.00024 2.08645 R17 2.69369 -0.00308 0.00068 -0.00823 -0.00754 2.68615 R18 3.22662 0.00165 -0.00076 -0.00075 -0.00150 3.22512 R19 2.76449 -0.00086 -0.00063 0.00289 0.00226 2.76674 A1 2.09438 0.00077 0.00001 0.00108 0.00109 2.09547 A2 2.09519 -0.00042 0.00005 -0.00109 -0.00106 2.09413 A3 2.09357 -0.00034 -0.00006 0.00008 0.00001 2.09358 A4 2.10683 -0.00234 -0.00010 -0.00105 -0.00116 2.10567 A5 2.08798 0.00121 -0.00011 0.00036 0.00022 2.08820 A6 2.08831 0.00113 0.00021 0.00082 0.00100 2.08931 A7 2.07808 0.00102 -0.00010 0.00090 0.00082 2.07890 A8 2.06667 0.00884 -0.00010 0.00244 0.00235 2.06901 A9 2.13827 -0.00986 0.00012 -0.00333 -0.00320 2.13507 A10 2.09166 0.00439 -0.00003 0.00104 0.00102 2.09268 A11 2.11883 -0.01843 -0.00034 -0.00362 -0.00397 2.11486 A12 2.07232 0.01405 0.00039 0.00281 0.00320 2.07552 A13 2.10603 -0.00379 0.00003 -0.00197 -0.00194 2.10409 A14 2.08883 0.00205 -0.00013 0.00229 0.00215 2.09098 A15 2.08833 0.00175 0.00009 -0.00031 -0.00023 2.08810 A16 2.08926 -0.00004 0.00014 0.00006 0.00021 2.08947 A17 2.09572 0.00008 -0.00013 0.00067 0.00054 2.09626 A18 2.09818 -0.00004 -0.00001 -0.00073 -0.00075 2.09743 A19 1.92727 -0.00013 -0.00020 -0.00721 -0.00744 1.91984 A20 1.93434 -0.00102 -0.00087 -0.00789 -0.00879 1.92556 A21 1.84274 0.00047 -0.00089 0.00293 0.00199 1.84473 A22 1.95689 0.00614 -0.00011 0.00065 0.00056 1.95745 A23 1.95861 0.00069 -0.00068 -0.00668 -0.00741 1.95120 A24 1.96488 -0.01712 -0.00046 -0.00472 -0.00522 1.95966 A25 1.90607 -0.00135 -0.00172 0.01483 0.01314 1.91920 A26 1.75346 0.00782 0.00194 0.00358 0.00553 1.75899 A27 1.91309 0.00474 0.00124 -0.00606 -0.00490 1.90820 A28 1.82848 0.00278 -0.00151 0.01241 0.01090 1.83938 A29 2.05748 -0.00991 -0.00294 0.02287 0.01992 2.07740 D1 -0.00639 0.00003 0.00098 0.00117 0.00215 -0.00424 D2 3.12262 0.00011 0.00140 0.01247 0.01387 3.13649 D3 -3.13718 -0.00009 -0.00046 -0.00638 -0.00683 3.13918 D4 -0.00817 -0.00001 -0.00004 0.00493 0.00489 -0.00328 D5 -0.00784 0.00008 -0.00119 0.00146 0.00028 -0.00757 D6 3.13994 0.00007 -0.00136 0.00247 0.00110 3.14103 D7 3.12295 0.00020 0.00025 0.00899 0.00925 3.13220 D8 -0.01245 0.00019 0.00007 0.00999 0.01007 -0.00238 D9 0.01188 -0.00023 0.00108 -0.00195 -0.00087 0.01100 D10 -3.11080 -0.00026 0.00381 -0.00277 0.00104 -3.10976 D11 -3.11713 -0.00031 0.00066 -0.01326 -0.01260 -3.12973 D12 0.04338 -0.00034 0.00339 -0.01407 -0.01068 0.03270 D13 -0.00321 0.00031 -0.00293 0.00012 -0.00281 -0.00603 D14 3.10839 0.00088 0.00090 0.00902 0.00990 3.11828 D15 3.11865 0.00057 -0.00578 0.00103 -0.00474 3.11391 D16 -0.05294 0.00114 -0.00195 0.00993 0.00797 -0.04496 D17 -0.59559 0.00094 -0.00105 0.02127 0.02021 -0.57538 D18 1.44012 0.00083 -0.00278 0.01567 0.01291 1.45303 D19 2.56561 0.00077 0.00178 0.02038 0.02214 2.58775 D20 -1.68187 0.00066 0.00005 0.01477 0.01484 -1.66702 D21 -0.01098 -0.00020 0.00276 0.00252 0.00529 -0.00570 D22 3.13178 -0.00018 0.00233 -0.00340 -0.00106 3.13072 D23 -3.12338 -0.00021 -0.00097 -0.00603 -0.00702 -3.13040 D24 0.01939 -0.00018 -0.00140 -0.01195 -0.01337 0.00602 D25 -2.69257 0.00052 0.00116 -0.01006 -0.00890 -2.70147 D26 1.43780 -0.00286 0.00399 -0.02505 -0.02103 1.41677 D27 -0.73046 0.00358 0.00323 -0.00809 -0.00488 -0.73534 D28 0.41935 0.00093 0.00495 -0.00128 0.00365 0.42301 D29 -1.73346 -0.00245 0.00778 -0.01627 -0.00847 -1.74193 D30 2.38146 0.00399 0.00702 0.00069 0.00768 2.38914 D31 0.01656 -0.00002 -0.00069 -0.00333 -0.00402 0.01254 D32 -3.13123 -0.00001 -0.00051 -0.00433 -0.00483 -3.13606 D33 -3.12621 -0.00005 -0.00025 0.00259 0.00232 -3.12388 D34 0.00919 -0.00004 -0.00007 0.00158 0.00151 0.01070 D35 1.03524 -0.00841 0.00456 -0.01286 -0.00828 1.02697 D36 3.11990 -0.00431 0.00536 -0.01212 -0.00676 3.11315 D37 -1.15792 -0.00034 0.00484 0.00403 0.00884 -1.14907 D38 -2.50688 -0.00176 -0.01273 0.03506 0.02233 -2.48456 Item Value Threshold Converged? Maximum Force 0.018435 0.000450 NO RMS Force 0.004230 0.000300 NO Maximum Displacement 0.055501 0.001800 NO RMS Displacement 0.014120 0.001200 NO Predicted change in Energy=-2.051367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.370428 -2.802681 0.203237 2 6 0 -2.000807 -2.805411 -0.054984 3 6 0 -1.309918 -1.598252 -0.279510 4 6 0 -2.017176 -0.386327 -0.226816 5 6 0 -3.396240 -0.391416 0.039827 6 6 0 -4.073738 -1.592326 0.246777 7 1 0 0.613135 -2.515773 -0.056472 8 1 0 -3.894196 -3.742384 0.373043 9 1 0 -1.459817 -3.749970 -0.082551 10 6 0 0.143614 -1.658377 -0.591543 11 6 0 -1.322111 0.928061 -0.429347 12 1 0 -3.941715 0.550851 0.090442 13 1 0 -5.143255 -1.589373 0.447822 14 16 0 1.129031 -0.165838 -0.141839 15 1 0 -1.862163 1.769445 0.063448 16 1 0 -1.172407 1.151924 -1.500103 17 1 0 0.297528 -1.857515 -1.669203 18 8 0 -0.070893 0.985230 0.242746 19 8 0 1.785807 -0.481520 1.128033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393753 0.000000 3 C 2.435035 1.408890 0.000000 4 C 2.802677 2.425234 1.404191 0.000000 5 C 2.416933 2.789909 2.431289 1.404615 0.000000 6 C 1.400535 2.420677 2.813488 2.430673 1.394279 7 H 4.002317 2.629940 2.142364 3.388524 4.538420 8 H 1.089132 2.155470 3.420763 3.891806 3.404112 9 H 2.151620 1.088863 2.165907 3.412559 3.878737 10 C 3.780158 2.490406 1.487862 2.533801 3.812399 11 C 4.302813 3.813081 2.530782 1.500584 2.502630 12 H 3.403713 3.879789 3.417873 2.163979 1.089941 13 H 2.162141 3.406837 3.901738 3.416844 2.157225 14 S 5.226581 4.095213 2.831825 3.155068 4.534531 15 H 4.816506 4.578488 3.429865 2.180742 2.650145 16 H 4.834414 4.293613 3.012013 2.168205 3.114276 17 H 4.225314 2.964212 2.140642 3.098827 4.325986 18 O 5.023620 4.264055 2.912441 2.426865 3.604756 19 O 5.729729 4.597656 3.579354 4.038237 5.295840 6 7 8 9 10 6 C 0.000000 7 H 4.786595 0.000000 8 H 2.161233 4.690959 0.000000 9 H 3.405359 2.412686 2.476657 0.000000 10 C 4.300372 1.114396 4.645150 2.684180 0.000000 11 C 3.792222 3.967897 5.391893 4.692889 2.977301 12 H 2.152923 5.492943 4.302788 4.968582 4.694220 13 H 1.088253 5.852227 2.490220 4.303161 5.388508 14 S 5.408761 2.407411 6.187859 4.421725 1.844167 15 H 4.028172 4.950209 5.882624 5.535986 4.025185 16 H 4.358924 4.327151 5.905172 5.110834 3.233448 17 H 4.780091 1.770257 5.029320 3.031025 1.106660 18 O 4.760943 3.579727 6.081526 4.945407 2.780415 19 O 6.028662 2.629904 6.592851 4.762600 2.653061 11 12 13 14 15 11 C 0.000000 12 H 2.697182 0.000000 13 H 4.659189 2.480318 0.000000 14 S 2.699514 5.126408 6.458771 0.000000 15 H 1.114643 2.410443 4.711153 3.568572 0.000000 16 H 1.104104 3.249644 5.203532 2.979597 1.817082 17 H 3.452522 5.183412 5.844298 2.426110 4.563024 18 O 1.421451 3.898095 5.692055 1.706658 1.963617 19 O 3.751200 5.911589 7.049959 1.464098 4.416771 16 17 18 19 16 H 0.000000 17 H 3.353510 0.000000 18 O 2.068488 3.445647 0.000000 19 O 4.280919 3.454398 2.526345 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 2.923592 -1.011457 -0.230323 2 6 0 1.655169 -1.503197 0.072732 3 6 0 0.576306 -0.623067 0.288132 4 6 0 0.791276 0.760392 0.180506 5 6 0 2.071165 1.247985 -0.131068 6 6 0 3.135653 0.369435 -0.328633 7 1 0 -0.883564 -2.185151 0.152495 8 1 0 3.750452 -1.701521 -0.392569 9 1 0 1.496869 -2.578212 0.142788 10 6 0 -0.748146 -1.196812 0.649212 11 6 0 -0.331065 1.737998 0.371260 12 1 0 2.233990 2.321661 -0.224239 13 1 0 4.125859 0.754214 -0.564709 14 16 0 -2.219477 -0.182825 0.193177 15 1 0 -0.145775 2.699728 -0.160880 16 1 0 -0.529576 1.930786 1.440124 17 1 0 -0.796074 -1.398981 1.736192 18 8 0 -1.530705 1.311272 -0.260636 19 8 0 -2.742326 -0.761895 -1.045730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1799631 0.7065058 0.5770873 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 340.4458127784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001701 0.000357 0.000777 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704149426639E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 0.000048768 0.000223357 -0.000112147 2 6 0.000172177 0.000124099 -0.000010206 3 6 0.001111498 -0.000163385 -0.000063062 4 6 -0.001547752 -0.001034722 0.000601837 5 6 0.000061026 -0.000203121 -0.000042765 6 6 0.000267934 -0.000014128 -0.000133366 7 1 -0.000136511 0.000430188 -0.001110799 8 1 -0.000012526 -0.000007004 0.000049157 9 1 0.000007026 -0.000007989 0.000066011 10 6 0.000738328 0.002640129 0.000783313 11 6 0.000727436 -0.001005862 0.002511806 12 1 0.000118044 -0.000109850 -0.000066043 13 1 0.000033936 -0.000022413 0.000064690 14 16 -0.002887430 -0.004321759 0.003801893 15 1 -0.000853351 0.000210184 -0.001889834 16 1 -0.000453016 0.000707778 -0.001391214 17 1 -0.000096072 0.001070274 0.000402382 18 8 0.003277384 0.000951496 -0.000884527 19 8 -0.000576898 0.000532729 -0.002577125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321759 RMS 0.001272238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013323736 RMS 0.003138643 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 15 14 16 17 18 19 DE= -2.89D-04 DEPred=-2.05D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 4.2426D-01 2.1233D-01 Trust test= 1.41D+00 RLast= 7.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00728 0.01471 0.01986 0.02048 Eigenvalues --- 0.02129 0.02154 0.02207 0.02249 0.02343 Eigenvalues --- 0.02711 0.04988 0.05588 0.08090 0.09500 Eigenvalues --- 0.11437 0.12773 0.14774 0.15478 0.15978 Eigenvalues --- 0.16000 0.16004 0.16038 0.18454 0.20882 Eigenvalues --- 0.22003 0.22431 0.23334 0.24128 0.24430 Eigenvalues --- 0.25967 0.28686 0.32907 0.33513 0.33659 Eigenvalues --- 0.33685 0.33695 0.33962 0.38800 0.39721 Eigenvalues --- 0.41044 0.41341 0.42723 0.44344 0.48489 Eigenvalues --- 0.49518 0.51857 0.57768 0.77927 1.16958 Eigenvalues --- 8.50714 RFO step: Lambda=-5.75317849D-04 EMin= 3.69745493D-03 Quartic linear search produced a step of 0.69609. Iteration 1 RMS(Cart)= 0.05923722 RMS(Int)= 0.00286177 Iteration 2 RMS(Cart)= 0.00538362 RMS(Int)= 0.00002207 Iteration 3 RMS(Cart)= 0.00003218 RMS(Int)= 0.00001773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00076 0.00120 -0.00034 0.00086 2.63467 R2 2.64663 0.00125 0.00086 -0.00091 -0.00006 2.64657 R3 2.05816 0.00002 -0.00008 -0.00048 -0.00056 2.05760 R4 2.66242 -0.00083 -0.00089 -0.00366 -0.00455 2.65787 R5 2.05765 0.00001 0.00017 -0.00064 -0.00047 2.05718 R6 2.65354 -0.00405 0.00053 -0.00341 -0.00287 2.65066 R7 2.81165 0.00031 0.00012 0.00353 0.00366 2.81531 R8 2.65434 -0.00130 0.00182 0.00024 0.00207 2.65640 R9 2.83569 -0.00286 -0.00213 0.00045 -0.00168 2.83402 R10 2.63481 0.00032 0.00090 0.00008 0.00098 2.63579 R11 2.05969 -0.00016 0.00040 -0.00020 0.00020 2.05989 R12 2.05650 -0.00002 -0.00012 -0.00066 -0.00078 2.05572 R13 2.10590 -0.00092 -0.00021 -0.00288 -0.00308 2.10282 R14 2.09128 -0.00060 -0.00095 0.00463 0.00368 2.09496 R15 2.10637 -0.00026 0.00179 -0.00132 0.00048 2.10685 R16 2.08645 0.00143 0.00017 0.00875 0.00891 2.09537 R17 2.68615 -0.00012 -0.00525 -0.00827 -0.01352 2.67264 R18 3.22512 -0.00016 -0.00105 -0.00937 -0.01042 3.21470 R19 2.76674 -0.00261 0.00157 0.00531 0.00688 2.77362 A1 2.09547 0.00047 0.00076 0.00043 0.00117 2.09664 A2 2.09413 -0.00022 -0.00074 -0.00057 -0.00132 2.09281 A3 2.09358 -0.00025 0.00001 0.00015 0.00014 2.09373 A4 2.10567 -0.00166 -0.00080 -0.00166 -0.00249 2.10319 A5 2.08820 0.00082 0.00015 0.00121 0.00132 2.08952 A6 2.08931 0.00084 0.00070 0.00045 0.00111 2.09042 A7 2.07890 0.00049 0.00057 0.00298 0.00357 2.08247 A8 2.06901 0.00617 0.00163 0.00426 0.00588 2.07490 A9 2.13507 -0.00667 -0.00223 -0.00732 -0.00957 2.12550 A10 2.09268 0.00306 0.00071 -0.00067 -0.00001 2.09267 A11 2.11486 -0.01332 -0.00276 0.00423 0.00139 2.11625 A12 2.07552 0.01026 0.00223 -0.00341 -0.00126 2.07426 A13 2.10409 -0.00247 -0.00135 -0.00112 -0.00246 2.10162 A14 2.09098 0.00117 0.00150 0.00127 0.00275 2.09374 A15 2.08810 0.00129 -0.00016 -0.00016 -0.00033 2.08778 A16 2.08947 0.00011 0.00014 0.00014 0.00029 2.08975 A17 2.09626 -0.00008 0.00037 0.00038 0.00076 2.09702 A18 2.09743 -0.00003 -0.00052 -0.00053 -0.00105 2.09638 A19 1.91984 0.00086 -0.00518 0.00529 0.00009 1.91993 A20 1.92556 -0.00006 -0.00612 0.00582 -0.00032 1.92524 A21 1.84473 -0.00007 0.00138 0.00215 0.00349 1.84822 A22 1.95745 0.00509 0.00039 -0.00303 -0.00263 1.95481 A23 1.95120 0.00021 -0.00516 -0.00453 -0.00969 1.94151 A24 1.95966 -0.01237 -0.00364 0.02001 0.01637 1.97603 A25 1.91920 -0.00171 0.00914 0.00226 0.01140 1.93061 A26 1.75899 0.00527 0.00385 -0.00781 -0.00396 1.75503 A27 1.90820 0.00399 -0.00341 -0.00722 -0.01065 1.89755 A28 1.83938 0.00146 0.00759 0.02334 0.03092 1.87031 A29 2.07740 -0.01036 0.01387 0.04418 0.05805 2.13545 D1 -0.00424 0.00006 0.00150 0.00099 0.00249 -0.00175 D2 3.13649 -0.00005 0.00966 0.00473 0.01439 -3.13230 D3 3.13918 0.00010 -0.00475 0.00074 -0.00401 3.13517 D4 -0.00328 -0.00002 0.00341 0.00448 0.00789 0.00461 D5 -0.00757 0.00006 0.00019 0.00568 0.00587 -0.00169 D6 3.14103 0.00002 0.00076 0.00662 0.00739 -3.13476 D7 3.13220 0.00002 0.00644 0.00594 0.01238 -3.13860 D8 -0.00238 -0.00002 0.00701 0.00688 0.01389 0.01151 D9 0.01100 -0.00019 -0.00061 -0.00984 -0.01045 0.00055 D10 -3.10976 0.00001 0.00072 -0.00564 -0.00489 -3.11465 D11 -3.12973 -0.00008 -0.00877 -0.01358 -0.02236 3.13110 D12 0.03270 0.00012 -0.00744 -0.00938 -0.01679 0.01590 D13 -0.00603 0.00019 -0.00196 0.01204 0.01008 0.00406 D14 3.11828 0.00057 0.00689 0.02234 0.02923 -3.13567 D15 3.11391 0.00015 -0.00330 0.00783 0.00455 3.11846 D16 -0.04496 0.00052 0.00555 0.01813 0.02369 -0.02127 D17 -0.57538 0.00055 0.01407 0.04180 0.05585 -0.51953 D18 1.45303 0.00093 0.00899 0.05097 0.05997 1.51300 D19 2.58775 0.00066 0.01541 0.04600 0.06139 2.64914 D20 -1.66702 0.00104 0.01033 0.05517 0.06551 -1.60151 D21 -0.00570 -0.00008 0.00368 -0.00554 -0.00184 -0.00754 D22 3.13072 -0.00001 -0.00074 -0.00648 -0.00722 3.12350 D23 -3.13040 -0.00021 -0.00489 -0.01568 -0.02055 3.13223 D24 0.00602 -0.00014 -0.00931 -0.01662 -0.02593 -0.01991 D25 -2.70147 -0.00022 -0.00620 -0.00020 -0.00640 -2.70787 D26 1.41677 -0.00198 -0.01464 0.00256 -0.01207 1.40470 D27 -0.73534 0.00187 -0.00340 0.00049 -0.00290 -0.73825 D28 0.42301 0.00008 0.00254 0.01002 0.01256 0.43557 D29 -1.74193 -0.00168 -0.00590 0.01278 0.00689 -1.73504 D30 2.38914 0.00217 0.00534 0.01072 0.01606 2.40519 D31 0.01254 -0.00006 -0.00280 -0.00342 -0.00621 0.00633 D32 -3.13606 -0.00002 -0.00336 -0.00436 -0.00772 3.13941 D33 -3.12388 -0.00013 0.00162 -0.00248 -0.00086 -3.12474 D34 0.01070 -0.00010 0.00105 -0.00342 -0.00237 0.00833 D35 1.02697 -0.00698 -0.00576 -0.10931 -0.11507 0.91190 D36 3.11315 -0.00355 -0.00470 -0.10834 -0.11305 3.00010 D37 -1.14907 -0.00142 0.00616 -0.11231 -0.10615 -1.25522 D38 -2.48456 -0.00111 0.01554 0.16267 0.17822 -2.30634 Item Value Threshold Converged? Maximum Force 0.013324 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.288474 0.001800 NO RMS Displacement 0.059692 0.001200 NO Predicted change in Energy=-3.653338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360256 -2.801192 0.216958 2 6 0 -1.993932 -2.807263 -0.060421 3 6 0 -1.305772 -1.601453 -0.285487 4 6 0 -2.008163 -0.388694 -0.227627 5 6 0 -3.384551 -0.388993 0.057980 6 6 0 -4.060228 -1.589593 0.275890 7 1 0 0.613747 -2.542178 -0.135740 8 1 0 -3.884581 -3.740789 0.383712 9 1 0 -1.458135 -3.753420 -0.113224 10 6 0 0.146656 -1.652162 -0.613171 11 6 0 -1.319350 0.921602 -0.467943 12 1 0 -3.927909 0.553945 0.119885 13 1 0 -5.125020 -1.584003 0.498565 14 16 0 1.148715 -0.176239 -0.052667 15 1 0 -1.849657 1.768992 0.025714 16 1 0 -1.195294 1.117275 -1.552288 17 1 0 0.290518 -1.782546 -1.704643 18 8 0 -0.053539 1.008916 0.156825 19 8 0 1.661000 -0.513855 1.280687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.431611 1.406484 0.000000 4 C 2.801064 2.424384 1.402670 0.000000 5 C 2.417554 2.792108 2.430915 1.405708 0.000000 6 C 1.400503 2.421860 2.811105 2.430362 1.394798 7 H 3.998022 2.622200 2.142882 3.394164 4.545340 8 H 1.088837 2.154826 3.416847 3.889887 3.404507 9 H 2.152632 1.088614 2.164222 3.411305 3.880691 10 C 3.782567 2.494375 1.489797 2.527497 3.809916 11 C 4.300416 3.811242 2.529679 1.499697 2.501861 12 H 3.404203 3.882074 3.418431 2.166739 1.090047 13 H 2.162231 3.407717 3.898935 3.416272 2.156709 14 S 5.224356 4.098607 2.847796 3.168853 4.539604 15 H 4.817163 4.579338 3.428199 2.178282 2.648366 16 H 4.813697 4.273815 3.001412 2.164123 3.107194 17 H 4.249511 2.995368 2.143581 3.067301 4.307547 18 O 5.045287 4.286670 2.928780 2.433449 3.613802 19 O 5.619292 4.518497 3.526685 3.969059 5.193090 6 7 8 9 10 6 C 0.000000 7 H 4.787787 0.000000 8 H 2.161047 4.684170 0.000000 9 H 3.406531 2.400064 2.476841 0.000000 10 C 4.300258 1.112764 4.648333 2.690834 0.000000 11 C 3.791015 3.980577 5.389212 4.690514 2.965556 12 H 2.153276 5.502541 4.303048 4.970666 4.691094 13 H 1.087840 5.852682 2.490704 4.304265 5.388057 14 S 5.407273 2.427088 6.183082 4.426687 1.869929 15 H 4.028561 4.967958 5.884451 5.538017 4.012198 16 H 4.344792 4.320977 5.880574 5.085634 3.217539 17 H 4.784218 1.772844 5.062351 3.078108 1.108606 18 O 4.777027 3.625070 6.106395 4.972491 2.777465 19 O 5.907561 2.686466 6.478513 4.708160 2.678746 11 12 13 14 15 11 C 0.000000 12 H 2.699128 0.000000 13 H 4.657823 2.479374 0.000000 14 S 2.732957 5.131769 6.453325 0.000000 15 H 1.114896 2.409220 4.711068 3.574954 0.000000 16 H 1.108821 3.252797 5.190920 3.068619 1.828392 17 H 3.381348 5.155892 5.849923 2.458810 4.493095 18 O 1.414298 3.901168 5.706131 1.701145 1.954724 19 O 3.741755 5.807199 6.914260 1.467737 4.371619 16 17 18 19 16 H 0.000000 17 H 3.261873 0.000000 18 O 2.058256 3.372788 0.000000 19 O 4.341054 3.521362 2.553730 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 2.913096 -1.005463 -0.227836 2 6 0 1.654167 -1.496151 0.115875 3 6 0 0.576812 -0.615890 0.322382 4 6 0 0.780407 0.764439 0.178421 5 6 0 2.050793 1.252428 -0.173719 6 6 0 3.114840 0.372841 -0.372698 7 1 0 -0.864013 -2.201994 0.306898 8 1 0 3.741790 -1.695252 -0.379565 9 1 0 1.506876 -2.568130 0.235241 10 6 0 -0.744162 -1.176698 0.722405 11 6 0 -0.335635 1.742360 0.395701 12 1 0 2.206025 2.323665 -0.302398 13 1 0 4.095429 0.755661 -0.647090 14 16 0 -2.235999 -0.206148 0.148741 15 1 0 -0.170066 2.695138 -0.159090 16 1 0 -0.490966 1.941219 1.475428 17 1 0 -0.797439 -1.287443 1.824178 18 8 0 -1.562316 1.323106 -0.169736 19 8 0 -2.626879 -0.784566 -1.142344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284515 0.7113343 0.5834889 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 340.4521211866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003057 0.002206 -0.002926 Ang= 0.55 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) = -0.706342270490E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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 0.000053066 -0.000021228 -0.000505669 2 6 -0.000985261 -0.001010510 -0.000097579 3 6 0.005339661 0.001262826 -0.001033411 4 6 -0.003828748 0.000029717 0.000546796 5 6 0.000825312 -0.000776493 0.000647300 6 6 0.000733455 0.000437263 0.000108325 7 1 0.000280701 0.001368134 -0.001195617 8 1 -0.000110661 -0.000097470 0.000320042 9 1 0.000099779 -0.000118491 0.000678626 10 6 0.003810489 0.006092633 0.001918359 11 6 -0.001939300 -0.002289408 -0.000247783 12 1 0.000330776 -0.000219151 -0.000350700 13 1 -0.000191172 -0.000130617 -0.000102088 14 16 -0.009865262 -0.011530900 0.005235041 15 1 -0.001290735 0.000594217 -0.002567310 16 1 -0.000773096 0.000793748 0.000404764 17 1 0.000266323 0.002308714 0.002573132 18 8 0.010387206 0.001707666 0.001537596 19 8 -0.003142532 0.001599351 -0.007869825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011530900 RMS 0.003208573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047658453 RMS 0.009898502 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -2.19D-04 DEPred=-3.65D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.2426D-01 9.2246D-01 Trust test= 6.00D-01 RLast= 3.07D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00866 0.01693 0.01981 0.01989 Eigenvalues --- 0.02125 0.02150 0.02190 0.02226 0.02329 Eigenvalues --- 0.02468 0.04706 0.05634 0.08109 0.09231 Eigenvalues --- 0.11317 0.12811 0.14428 0.15185 0.15979 Eigenvalues --- 0.16000 0.16003 0.16044 0.17730 0.21061 Eigenvalues --- 0.22003 0.22380 0.22976 0.24143 0.24536 Eigenvalues --- 0.26118 0.28670 0.32158 0.33537 0.33658 Eigenvalues --- 0.33685 0.33699 0.33811 0.38018 0.39699 Eigenvalues --- 0.40003 0.41371 0.41771 0.43128 0.44913 Eigenvalues --- 0.48503 0.49774 0.57583 0.78499 1.14844 Eigenvalues --- 14.09015 RFO step: Lambda=-7.91171382D-04 EMin= 5.93377098D-03 Quartic linear search produced a step of -0.28747. Iteration 1 RMS(Cart)= 0.02704700 RMS(Int)= 0.00022568 Iteration 2 RMS(Cart)= 0.00032327 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 0.00228 -0.00025 0.00130 0.00104 2.63571 R2 2.64657 0.00368 0.00002 0.00021 0.00022 2.64678 R3 2.05760 0.00019 0.00016 -0.00009 0.00007 2.05767 R4 2.65787 0.00021 0.00131 -0.00460 -0.00329 2.65458 R5 2.05718 0.00012 0.00014 -0.00005 0.00009 2.05727 R6 2.65066 -0.00787 0.00083 -0.00130 -0.00046 2.65020 R7 2.81531 0.00319 -0.00105 -0.00094 -0.00199 2.81331 R8 2.65640 -0.00385 -0.00059 -0.00064 -0.00123 2.65518 R9 2.83402 -0.01045 0.00048 -0.00222 -0.00174 2.83227 R10 2.63579 0.00089 -0.00028 0.00085 0.00056 2.63635 R11 2.05989 -0.00037 -0.00006 0.00030 0.00024 2.06013 R12 2.05572 0.00017 0.00022 -0.00016 0.00006 2.05578 R13 2.10282 -0.00149 0.00089 -0.00209 -0.00120 2.10162 R14 2.09496 -0.00277 -0.00106 -0.00434 -0.00539 2.08957 R15 2.10685 -0.00007 -0.00014 0.00072 0.00058 2.10743 R16 2.09537 -0.00034 -0.00256 0.00042 -0.00214 2.09323 R17 2.67264 -0.00334 0.00389 -0.00236 0.00152 2.67416 R18 3.21470 -0.00195 0.00299 -0.01550 -0.01250 3.20219 R19 2.77362 -0.00861 -0.00198 0.00626 0.00428 2.77790 A1 2.09664 0.00129 -0.00034 0.00127 0.00094 2.09758 A2 2.09281 -0.00055 0.00038 -0.00145 -0.00107 2.09174 A3 2.09373 -0.00074 -0.00004 0.00016 0.00012 2.09385 A4 2.10319 -0.00383 0.00071 -0.00272 -0.00201 2.10118 A5 2.08952 0.00181 -0.00038 0.00070 0.00030 2.08982 A6 2.09042 0.00203 -0.00032 0.00187 0.00152 2.09195 A7 2.08247 -0.00039 -0.00103 0.00233 0.00132 2.08379 A8 2.07490 0.01539 -0.00169 0.00471 0.00298 2.07788 A9 2.12550 -0.01495 0.00275 -0.00732 -0.00460 2.12091 A10 2.09267 0.00856 0.00000 0.00177 0.00176 2.09443 A11 2.11625 -0.03574 -0.00040 -0.00733 -0.00780 2.10845 A12 2.07426 0.02718 0.00036 0.00558 0.00586 2.08013 A13 2.10162 -0.00607 0.00071 -0.00326 -0.00254 2.09908 A14 2.09374 0.00279 -0.00079 0.00263 0.00181 2.09555 A15 2.08778 0.00329 0.00009 0.00051 0.00057 2.08835 A16 2.08975 0.00043 -0.00008 0.00062 0.00054 2.09029 A17 2.09702 -0.00034 -0.00022 0.00055 0.00032 2.09733 A18 2.09638 -0.00009 0.00030 -0.00122 -0.00093 2.09546 A19 1.91993 0.00218 -0.00003 0.00260 0.00257 1.92250 A20 1.92524 0.00123 0.00009 -0.02014 -0.02005 1.90519 A21 1.84822 -0.00012 -0.00100 0.01005 0.00905 1.85727 A22 1.95481 0.01386 0.00076 -0.00302 -0.00228 1.95253 A23 1.94151 0.00546 0.00279 -0.00808 -0.00534 1.93617 A24 1.97603 -0.04346 -0.00471 -0.00059 -0.00534 1.97068 A25 1.93061 -0.00426 -0.00328 0.02453 0.02126 1.95187 A26 1.75503 0.01905 0.00114 -0.00562 -0.00450 1.75053 A27 1.89755 0.01013 0.00306 -0.00602 -0.00302 1.89453 A28 1.87031 0.00051 -0.00889 0.02915 0.02026 1.89056 A29 2.13545 -0.04766 -0.01669 0.02756 0.01087 2.14632 D1 -0.00175 -0.00039 -0.00072 -0.00040 -0.00112 -0.00287 D2 -3.13230 -0.00141 -0.00414 0.01558 0.01145 -3.12085 D3 3.13517 0.00040 0.00115 -0.00475 -0.00360 3.13157 D4 0.00461 -0.00062 -0.00227 0.01124 0.00897 0.01359 D5 -0.00169 0.00049 -0.00169 0.00167 -0.00003 -0.00172 D6 -3.13476 0.00037 -0.00212 0.00913 0.00701 -3.12775 D7 -3.13860 -0.00031 -0.00356 0.00602 0.00246 -3.13615 D8 0.01151 -0.00042 -0.00399 0.01348 0.00949 0.02100 D9 0.00055 -0.00060 0.00301 -0.00050 0.00251 0.00306 D10 -3.11465 -0.00228 0.00140 0.01154 0.01299 -3.10166 D11 3.13110 0.00042 0.00643 -0.01650 -0.01008 3.12101 D12 0.01590 -0.00126 0.00483 -0.00446 0.00039 0.01629 D13 0.00406 0.00153 -0.00290 0.00015 -0.00276 0.00130 D14 -3.13567 0.00039 -0.00840 -0.01683 -0.02517 3.12235 D15 3.11846 0.00374 -0.00131 -0.01207 -0.01338 3.10508 D16 -0.02127 0.00260 -0.00681 -0.02904 -0.03579 -0.05706 D17 -0.51953 0.00111 -0.01606 0.04591 0.02985 -0.48968 D18 1.51300 0.00299 -0.01724 0.04781 0.03056 1.54357 D19 2.64914 -0.00086 -0.01765 0.05810 0.04046 2.68960 D20 -1.60151 0.00102 -0.01883 0.06000 0.04117 -1.56034 D21 -0.00754 -0.00143 0.00053 0.00114 0.00165 -0.00588 D22 3.12350 -0.00063 0.00207 -0.01186 -0.00982 3.11369 D23 3.13223 -0.00039 0.00591 0.01769 0.02369 -3.12727 D24 -0.01991 0.00041 0.00745 0.00469 0.01222 -0.00769 D25 -2.70787 0.00536 0.00184 0.02839 0.03021 -2.67766 D26 1.40470 -0.00352 0.00347 0.00457 0.00804 1.41275 D27 -0.73825 0.01111 0.00084 0.01907 0.01988 -0.71837 D28 0.43557 0.00426 -0.00361 0.01159 0.00799 0.44356 D29 -1.73504 -0.00462 -0.00198 -0.01223 -0.01418 -1.74922 D30 2.40519 0.01001 -0.00462 0.00227 -0.00234 2.40285 D31 0.00633 0.00039 0.00179 -0.00205 -0.00025 0.00608 D32 3.13941 0.00051 0.00222 -0.00949 -0.00727 3.13214 D33 -3.12474 -0.00041 0.00025 0.01089 0.01116 -3.11358 D34 0.00833 -0.00029 0.00068 0.00345 0.00414 0.01247 D35 0.91190 -0.01446 0.03308 -0.05232 -0.01924 0.89266 D36 3.00010 -0.00660 0.03250 -0.05952 -0.02701 2.97309 D37 -1.25522 0.00135 0.03051 -0.03694 -0.00644 -1.26166 D38 -2.30634 0.00097 -0.05123 0.07134 0.02011 -2.28623 Item Value Threshold Converged? Maximum Force 0.047658 0.000450 NO RMS Force 0.009899 0.000300 NO Maximum Displacement 0.098762 0.001800 NO RMS Displacement 0.026971 0.001200 NO Predicted change in Energy=-4.177668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.347802 -2.797870 0.233903 2 6 0 -1.980786 -2.799792 -0.042898 3 6 0 -1.303400 -1.593528 -0.286568 4 6 0 -2.013554 -0.384895 -0.245492 5 6 0 -3.389517 -0.387815 0.038954 6 6 0 -4.056350 -1.590376 0.274483 7 1 0 0.620820 -2.531165 -0.176387 8 1 0 -3.865946 -3.738817 0.412208 9 1 0 -1.441046 -3.743970 -0.091804 10 6 0 0.144715 -1.634084 -0.629597 11 6 0 -1.317797 0.922382 -0.476308 12 1 0 -3.937263 0.552982 0.096866 13 1 0 -5.119928 -1.588018 0.503096 14 16 0 1.134898 -0.201421 -0.022910 15 1 0 -1.841435 1.766791 0.030105 16 1 0 -1.181266 1.112299 -1.559020 17 1 0 0.255426 -1.741157 -1.724570 18 8 0 -0.053786 0.992918 0.156006 19 8 0 1.628265 -0.566118 1.312938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394760 0.000000 3 C 2.429179 1.404742 0.000000 4 C 2.798658 2.423601 1.402426 0.000000 5 C 2.418287 2.794433 2.431377 1.405060 0.000000 6 C 1.400617 2.423093 2.809541 2.428286 1.395097 7 H 3.998678 2.618841 2.143344 3.398702 4.552266 8 H 1.088874 2.154697 3.414263 3.887507 3.405219 9 H 2.153348 1.088661 2.163626 3.410977 3.882965 10 C 3.781231 2.494162 1.488741 2.523120 3.806697 11 C 4.297161 3.805519 2.523095 1.498775 2.504822 12 H 3.405063 3.884383 3.419321 2.167367 1.090173 13 H 2.162554 3.408918 3.897369 3.414301 2.156441 14 S 5.186724 4.057021 2.820067 3.161638 4.528676 15 H 4.811113 4.569292 3.417822 2.176082 2.653104 16 H 4.816418 4.271102 2.992583 2.158623 3.111308 17 H 4.235034 2.991550 2.125931 3.029091 4.269328 18 O 5.022617 4.258818 2.906391 2.429045 3.612094 19 O 5.559341 4.455652 3.494088 3.965399 5.180055 6 7 8 9 10 6 C 0.000000 7 H 4.792106 0.000000 8 H 2.161254 4.683581 0.000000 9 H 3.407630 2.393604 2.476730 0.000000 10 C 4.297466 1.112128 4.647651 2.693599 0.000000 11 C 3.791742 3.971797 5.386027 4.683788 2.949230 12 H 2.154000 5.510240 4.303959 4.972976 4.687595 13 H 1.087874 5.857253 2.491319 4.305370 5.385312 14 S 5.382072 2.390719 6.140923 4.380626 1.844195 15 H 4.029410 4.957596 5.878466 5.526631 3.993237 16 H 4.351126 4.293485 5.884435 5.079720 3.188208 17 H 4.755035 1.776089 5.053926 3.091149 1.105751 18 O 4.765287 3.603434 6.081736 4.942064 2.749129 19 O 5.868759 2.663540 6.408095 4.636023 2.667380 11 12 13 14 15 11 C 0.000000 12 H 2.706766 0.000000 13 H 4.660208 2.479435 0.000000 14 S 2.735730 5.129356 6.428234 0.000000 15 H 1.115202 2.422867 4.714550 3.568645 0.000000 16 H 1.107689 3.263482 5.201644 3.074103 1.841059 17 H 3.335810 5.114621 5.820686 2.457621 4.447629 18 O 1.415104 3.908763 5.696270 1.694529 1.952029 19 O 3.754506 5.805714 6.873008 1.470002 4.373436 16 17 18 19 16 H 0.000000 17 H 3.199016 0.000000 18 O 2.055912 3.332768 0.000000 19 O 4.354158 3.534382 2.568731 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 2.886149 -1.025440 -0.231553 2 6 0 1.622716 -1.498734 0.122121 3 6 0 0.562472 -0.602475 0.336371 4 6 0 0.784354 0.774298 0.187835 5 6 0 2.057624 1.245752 -0.173699 6 6 0 3.106964 0.349732 -0.379440 7 1 0 -0.893388 -2.174649 0.388004 8 1 0 3.704031 -1.727401 -0.386363 9 1 0 1.463933 -2.567640 0.254067 10 6 0 -0.760314 -1.136076 0.762819 11 6 0 -0.330045 1.756992 0.384693 12 1 0 2.224794 2.313739 -0.314889 13 1 0 4.089203 0.717812 -0.667868 14 16 0 -2.221891 -0.203257 0.134571 15 1 0 -0.165108 2.694161 -0.196844 16 1 0 -0.490519 1.962988 1.461164 17 1 0 -0.788661 -1.196199 1.866571 18 8 0 -1.553656 1.322307 -0.177752 19 8 0 -2.593037 -0.816681 -1.148732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160869 0.7190181 0.5894031 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 340.9691737924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006420 0.000903 0.001782 Ang= 0.77 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) = -0.710289283500E-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 -0.000121822 0.000000590 -0.000579394 2 6 -0.002194823 -0.001920908 -0.000894957 3 6 0.003545209 0.000679235 -0.001005595 4 6 -0.004112968 0.000158096 0.002180848 5 6 0.000973397 -0.000860326 0.001346882 6 6 0.000819389 0.000215610 0.000404176 7 1 0.000001033 -0.001074474 -0.001882527 8 1 -0.000134594 -0.000050914 0.000473883 9 1 0.000170012 -0.000085624 0.001181335 10 6 0.000198677 0.000714294 0.002857748 11 6 -0.001866654 -0.002844727 0.000538071 12 1 0.000375309 -0.000326776 -0.000794663 13 1 -0.000253986 -0.000237459 -0.000377896 14 16 -0.002019135 -0.005422652 0.006123141 15 1 -0.001439200 0.000898275 -0.003780876 16 1 -0.001011339 0.002076623 0.000170522 17 1 0.002366306 0.002396894 0.000720033 18 8 0.009700441 0.003572318 0.002455792 19 8 -0.004995252 0.002111926 -0.009136523 ------------------------------------------------------------------- Cartesian Forces: Max 0.009700441 RMS 0.002678820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024506619 RMS 0.004023207 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 18 19 20 21 DE= -3.95D-04 DEPred=-4.18D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.1352D-01 3.5552D-01 Trust test= 9.45D-01 RLast= 1.19D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00712 0.01670 0.01986 0.02094 Eigenvalues --- 0.02137 0.02156 0.02218 0.02291 0.02429 Eigenvalues --- 0.02737 0.05299 0.05956 0.08292 0.09509 Eigenvalues --- 0.11871 0.12853 0.14691 0.15978 0.15998 Eigenvalues --- 0.16001 0.16015 0.16910 0.19046 0.21105 Eigenvalues --- 0.22004 0.22416 0.23195 0.24414 0.24657 Eigenvalues --- 0.27438 0.30062 0.33258 0.33610 0.33665 Eigenvalues --- 0.33685 0.33720 0.34131 0.38953 0.39831 Eigenvalues --- 0.41330 0.42016 0.43048 0.44682 0.48468 Eigenvalues --- 0.49660 0.56057 0.60314 0.79528 1.50436 Eigenvalues --- 10.52365 RFO step: Lambda=-6.91723347D-04 EMin= 3.17692766D-03 Quartic linear search produced a step of -0.07467. Iteration 1 RMS(Cart)= 0.03867306 RMS(Int)= 0.00108010 Iteration 2 RMS(Cart)= 0.00154223 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 0.00035 -0.00008 0.00116 0.00108 2.63679 R2 2.64678 0.00054 -0.00002 -0.00002 -0.00004 2.64675 R3 2.05767 0.00019 -0.00001 0.00009 0.00008 2.05776 R4 2.65458 0.00248 0.00025 -0.00206 -0.00182 2.65276 R5 2.05727 0.00011 -0.00001 0.00011 0.00011 2.05738 R6 2.65020 0.00081 0.00003 0.00130 0.00134 2.65154 R7 2.81331 0.00205 0.00015 -0.00300 -0.00285 2.81046 R8 2.65518 -0.00188 0.00009 0.00036 0.00045 2.65563 R9 2.83227 0.00014 0.00013 0.00251 0.00264 2.83492 R10 2.63635 0.00018 -0.00004 0.00097 0.00093 2.63728 R11 2.06013 -0.00051 -0.00002 -0.00030 -0.00031 2.05982 R12 2.05578 0.00017 0.00000 0.00001 0.00001 2.05579 R13 2.10162 0.00010 0.00009 -0.00296 -0.00287 2.09875 R14 2.08957 -0.00071 0.00040 -0.00155 -0.00115 2.08842 R15 2.10743 -0.00036 -0.00004 -0.00031 -0.00036 2.10707 R16 2.09323 0.00006 0.00016 0.00399 0.00415 2.09738 R17 2.67416 0.00216 -0.00011 0.00114 0.00103 2.67519 R18 3.20219 -0.00227 0.00093 -0.01425 -0.01332 3.18887 R19 2.77790 -0.01050 -0.00032 -0.00355 -0.00387 2.77403 A1 2.09758 0.00031 -0.00007 0.00073 0.00066 2.09824 A2 2.09174 0.00000 0.00008 -0.00057 -0.00049 2.09125 A3 2.09385 -0.00031 -0.00001 -0.00016 -0.00017 2.09368 A4 2.10118 -0.00080 0.00015 -0.00277 -0.00262 2.09856 A5 2.08982 0.00027 -0.00002 0.00088 0.00086 2.09068 A6 2.09195 0.00056 -0.00011 0.00195 0.00183 2.09378 A7 2.08379 -0.00103 -0.00010 0.00327 0.00317 2.08696 A8 2.07788 0.00411 -0.00022 0.00581 0.00559 2.08347 A9 2.12091 -0.00305 0.00034 -0.00915 -0.00880 2.11211 A10 2.09443 0.00180 -0.00013 -0.00090 -0.00103 2.09339 A11 2.10845 -0.00961 0.00058 -0.00335 -0.00277 2.10568 A12 2.08013 0.00782 -0.00044 0.00436 0.00392 2.08405 A13 2.09908 -0.00087 0.00019 -0.00176 -0.00157 2.09751 A14 2.09555 0.00011 -0.00014 0.00125 0.00112 2.09666 A15 2.08835 0.00079 -0.00004 0.00056 0.00052 2.08887 A16 2.09029 0.00059 -0.00004 0.00142 0.00138 2.09167 A17 2.09733 -0.00050 -0.00002 -0.00053 -0.00055 2.09678 A18 2.09546 -0.00009 0.00007 -0.00089 -0.00082 2.09463 A19 1.92250 0.00036 -0.00019 0.00044 0.00024 1.92274 A20 1.90519 0.00448 0.00150 -0.01190 -0.01041 1.89478 A21 1.85727 -0.00128 -0.00068 0.00152 0.00083 1.85810 A22 1.95253 0.00453 0.00017 -0.00103 -0.00089 1.95164 A23 1.93617 0.00237 0.00040 -0.00927 -0.00890 1.92727 A24 1.97068 -0.01384 0.00040 0.00294 0.00331 1.97400 A25 1.95187 -0.00342 -0.00159 0.00839 0.00682 1.95868 A26 1.75053 0.00819 0.00034 0.01131 0.01164 1.76216 A27 1.89453 0.00216 0.00023 -0.01048 -0.01027 1.88426 A28 1.89056 -0.00213 -0.00151 0.02508 0.02357 1.91413 A29 2.14632 -0.02451 -0.00081 0.02926 0.02845 2.17477 D1 -0.00287 -0.00008 0.00008 0.00199 0.00207 -0.00079 D2 -3.12085 -0.00133 -0.00085 -0.00099 -0.00185 -3.12270 D3 3.13157 0.00053 0.00027 0.00294 0.00320 3.13477 D4 0.01359 -0.00071 -0.00067 -0.00005 -0.00072 0.01287 D5 -0.00172 0.00034 0.00000 0.00096 0.00096 -0.00075 D6 -3.12775 -0.00005 -0.00052 0.00104 0.00051 -3.12724 D7 -3.13615 -0.00028 -0.00018 0.00002 -0.00016 -3.13631 D8 0.02100 -0.00067 -0.00071 0.00010 -0.00061 0.02039 D9 0.00306 -0.00066 -0.00019 -0.00472 -0.00492 -0.00186 D10 -3.10166 -0.00175 -0.00097 -0.00273 -0.00371 -3.10537 D11 3.12101 0.00058 0.00075 -0.00175 -0.00100 3.12001 D12 0.01629 -0.00051 -0.00003 0.00024 0.00021 0.01650 D13 0.00130 0.00116 0.00021 0.00452 0.00474 0.00604 D14 3.12235 0.00172 0.00188 0.01090 0.01276 3.13511 D15 3.10508 0.00243 0.00100 0.00282 0.00382 3.10890 D16 -0.05706 0.00299 0.00267 0.00919 0.01185 -0.04521 D17 -0.48968 0.00214 -0.00223 0.06751 0.06527 -0.42441 D18 1.54357 0.00341 -0.00228 0.06265 0.06037 1.60394 D19 2.68960 0.00098 -0.00302 0.06926 0.06624 2.75583 D20 -1.56034 0.00225 -0.00307 0.06440 0.06134 -1.49900 D21 -0.00588 -0.00091 -0.00012 -0.00161 -0.00173 -0.00762 D22 3.11369 0.00013 0.00073 0.00163 0.00238 3.11606 D23 -3.12727 -0.00127 -0.00177 -0.00780 -0.00958 -3.13685 D24 -0.00769 -0.00022 -0.00091 -0.00455 -0.00547 -0.01317 D25 -2.67766 0.00027 -0.00226 -0.01654 -0.01880 -2.69646 D26 1.41275 -0.00049 -0.00060 -0.01969 -0.02029 1.39246 D27 -0.71837 0.00487 -0.00148 -0.00133 -0.00282 -0.72118 D28 0.44356 0.00076 -0.00060 -0.01028 -0.01087 0.43268 D29 -1.74922 0.00001 0.00106 -0.01343 -0.01236 -1.76158 D30 2.40285 0.00537 0.00018 0.00494 0.00511 2.40796 D31 0.00608 0.00016 0.00002 -0.00114 -0.00113 0.00496 D32 3.13214 0.00055 0.00054 -0.00122 -0.00068 3.13146 D33 -3.11358 -0.00087 -0.00083 -0.00439 -0.00523 -3.11880 D34 0.01247 -0.00049 -0.00031 -0.00446 -0.00477 0.00770 D35 0.89266 -0.00455 0.00144 -0.06343 -0.06200 0.83066 D36 2.97309 -0.00059 0.00202 -0.05670 -0.05464 2.91845 D37 -1.26166 0.00027 0.00048 -0.04593 -0.04547 -1.30714 D38 -2.28623 0.00372 -0.00150 0.10191 0.10041 -2.18582 Item Value Threshold Converged? Maximum Force 0.024507 0.000450 NO RMS Force 0.004023 0.000300 NO Maximum Displacement 0.149728 0.001800 NO RMS Displacement 0.038457 0.001200 NO Predicted change in Energy=-3.639983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339814 -2.798193 0.244267 2 6 0 -1.974393 -2.801678 -0.043071 3 6 0 -1.300623 -1.594957 -0.288956 4 6 0 -2.009520 -0.384824 -0.246189 5 6 0 -3.383538 -0.386844 0.048663 6 6 0 -4.047453 -1.590382 0.290279 7 1 0 0.614294 -2.551764 -0.247784 8 1 0 -3.856979 -3.738756 0.427628 9 1 0 -1.434918 -3.745941 -0.094451 10 6 0 0.144531 -1.624542 -0.638981 11 6 0 -1.311881 0.919373 -0.496970 12 1 0 -3.932184 0.553262 0.106151 13 1 0 -5.109131 -1.588078 0.527581 14 16 0 1.139278 -0.208995 0.035584 15 1 0 -1.836780 1.771425 -0.005296 16 1 0 -1.175637 1.082550 -1.586309 17 1 0 0.239245 -1.665682 -1.739291 18 8 0 -0.039280 0.995881 0.118414 19 8 0 1.549032 -0.593506 1.391734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.427015 1.403781 0.000000 4 C 2.799031 2.425628 1.403134 0.000000 5 C 2.419664 2.797414 2.431473 1.405300 0.000000 6 C 1.400598 2.424033 2.807243 2.427826 1.395588 7 H 3.992220 2.608767 2.141047 3.402945 4.556032 8 H 1.088917 2.154948 3.412378 3.887929 3.406329 9 H 2.154434 1.088717 2.163931 3.413253 3.886017 10 C 3.781302 2.496116 1.487233 2.516172 3.801581 11 C 4.299097 3.806726 2.522945 1.500174 2.509119 12 H 3.406204 3.887265 3.419951 2.168130 1.090007 13 H 2.162204 3.409553 3.895063 3.413814 2.156385 14 S 5.177814 4.052547 2.824772 3.166266 4.526330 15 H 4.816928 4.575328 3.420593 2.176529 2.655842 16 H 4.805708 4.255210 2.977883 2.155103 3.115618 17 H 4.245792 3.011286 2.116523 2.987791 4.237542 18 O 5.030344 4.265230 2.910219 2.433336 3.619510 19 O 5.484355 4.398774 3.456611 3.922962 5.116326 6 7 8 9 10 6 C 0.000000 7 H 4.790163 0.000000 8 H 2.161170 4.675191 0.000000 9 H 3.408781 2.376729 2.477699 0.000000 10 C 4.293882 1.110610 4.649692 2.700278 0.000000 11 C 3.794995 3.977567 5.388002 4.684262 2.934758 12 H 2.154623 5.516967 4.304698 4.975914 4.681629 13 H 1.087877 5.855551 2.490641 4.306174 5.381743 14 S 5.373573 2.417535 6.129885 4.376457 1.856969 15 H 4.034376 4.975593 5.884787 5.532699 3.982429 16 H 4.348963 4.266584 5.872863 5.060354 3.157312 17 H 4.743481 1.774936 5.076635 3.136208 1.105145 18 O 4.773232 3.625886 6.089928 4.947523 2.733871 19 O 5.790304 2.719656 6.328274 4.588088 2.675717 11 12 13 14 15 11 C 0.000000 12 H 2.713628 0.000000 13 H 4.664346 2.479545 0.000000 14 S 2.750456 5.128912 6.417675 0.000000 15 H 1.115013 2.426326 4.720010 3.575004 0.000000 16 H 1.109886 3.277669 5.203187 3.107645 1.846960 17 H 3.260654 5.072494 5.809463 2.466207 4.373822 18 O 1.415650 3.918004 5.705054 1.687479 1.961575 19 O 3.747109 5.745566 6.787273 1.467954 4.359852 16 17 18 19 16 H 0.000000 17 H 3.094846 0.000000 18 O 2.050585 3.257693 0.000000 19 O 4.370552 3.559272 2.582679 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 2.877016 -1.023618 -0.226758 2 6 0 1.618854 -1.494045 0.150967 3 6 0 0.561009 -0.594923 0.358678 4 6 0 0.777348 0.780663 0.186207 5 6 0 2.045234 1.248419 -0.199198 6 6 0 3.092910 0.349072 -0.402217 7 1 0 -0.872878 -2.177582 0.511128 8 1 0 3.694412 -1.726585 -0.379867 9 1 0 1.463445 -2.560898 0.302556 10 6 0 -0.759446 -1.112836 0.805922 11 6 0 -0.338083 1.762121 0.393753 12 1 0 2.210461 2.314183 -0.357199 13 1 0 4.070815 0.713255 -0.709708 14 16 0 -2.226734 -0.216373 0.104672 15 1 0 -0.179163 2.699436 -0.188861 16 1 0 -0.483366 1.960147 1.476124 17 1 0 -0.791132 -1.088591 1.910346 18 8 0 -1.573060 1.320190 -0.138782 19 8 0 -2.518678 -0.840254 -1.191642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900177 0.7233549 0.5944999 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 341.1221300464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003891 0.001637 -0.002000 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) = -0.715411496112E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 0.000052463 0.000006431 -0.000589133 2 6 -0.002846533 -0.001936671 -0.000238680 3 6 0.003561564 0.002059771 -0.000213503 4 6 -0.004545104 0.000627802 0.002386312 5 6 0.001618731 -0.001091492 0.001012744 6 6 0.000904482 0.000339097 0.000422458 7 1 0.001017691 0.000424511 -0.001302934 8 1 -0.000140903 -0.000023203 0.000399780 9 1 0.000113232 0.000029669 0.001119632 10 6 0.002106849 0.001817368 0.002054468 11 6 -0.002532392 -0.005236915 -0.000136283 12 1 0.000440301 -0.000322052 -0.000650387 13 1 -0.000262858 -0.000238636 -0.000382454 14 16 -0.006759785 -0.010027708 0.004667981 15 1 -0.000391013 0.000597630 -0.003784624 16 1 -0.001237444 0.002579632 0.000966312 17 1 0.003372426 0.002364026 0.000448693 18 8 0.009876545 0.005749153 0.002801522 19 8 -0.004348251 0.002281587 -0.008981905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010027708 RMS 0.003149750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042774166 RMS 0.007323269 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 DE= -5.12D-04 DEPred=-3.64D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 7.1352D-01 5.9203D-01 Trust test= 1.41D+00 RLast= 1.97D-01 DXMaxT set to 5.92D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00805 0.01655 0.01982 0.02066 Eigenvalues --- 0.02130 0.02155 0.02189 0.02289 0.02454 Eigenvalues --- 0.02741 0.05188 0.05705 0.08306 0.09304 Eigenvalues --- 0.11923 0.12864 0.14740 0.15985 0.15999 Eigenvalues --- 0.16003 0.16014 0.16976 0.19560 0.21320 Eigenvalues --- 0.22004 0.22370 0.23124 0.24490 0.24763 Eigenvalues --- 0.27579 0.29886 0.33461 0.33626 0.33670 Eigenvalues --- 0.33685 0.33727 0.34704 0.38953 0.39725 Eigenvalues --- 0.41352 0.41641 0.43016 0.44699 0.48150 Eigenvalues --- 0.49613 0.51802 0.56985 0.80814 1.70580 Eigenvalues --- 10.44541 RFO step: Lambda=-1.13662229D-03 EMin= 4.30126396D-03 Quartic linear search produced a step of 0.38225. Iteration 1 RMS(Cart)= 0.04529401 RMS(Int)= 0.00135662 Iteration 2 RMS(Cart)= 0.00159396 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 0.00098 0.00041 0.00092 0.00133 2.63813 R2 2.64675 0.00160 -0.00001 -0.00024 -0.00026 2.64649 R3 2.05776 0.00015 0.00003 0.00037 0.00040 2.05816 R4 2.65276 0.00247 -0.00069 -0.00095 -0.00164 2.65112 R5 2.05738 -0.00002 0.00004 0.00017 0.00021 2.05759 R6 2.65154 -0.00208 0.00051 0.00344 0.00395 2.65549 R7 2.81046 0.00594 -0.00109 -0.00516 -0.00625 2.80422 R8 2.65563 -0.00349 0.00017 -0.00095 -0.00077 2.65486 R9 2.83492 -0.00529 0.00101 0.00589 0.00690 2.84182 R10 2.63728 0.00028 0.00036 0.00058 0.00093 2.63821 R11 2.05982 -0.00053 -0.00012 -0.00064 -0.00076 2.05906 R12 2.05579 0.00017 0.00000 0.00038 0.00038 2.05617 R13 2.09875 -0.00038 -0.00110 -0.00473 -0.00583 2.09292 R14 2.08842 -0.00025 -0.00044 -0.00011 -0.00054 2.08788 R15 2.10707 -0.00103 -0.00014 -0.00358 -0.00371 2.10336 R16 2.09738 -0.00072 0.00159 0.00587 0.00746 2.10484 R17 2.67519 -0.00187 0.00039 0.01192 0.01231 2.68750 R18 3.18887 -0.00202 -0.00509 -0.01362 -0.01871 3.17016 R19 2.77403 -0.01011 -0.00148 -0.01028 -0.01176 2.76227 A1 2.09824 0.00077 0.00025 0.00062 0.00087 2.09911 A2 2.09125 -0.00022 -0.00019 -0.00002 -0.00020 2.09104 A3 2.09368 -0.00055 -0.00006 -0.00060 -0.00067 2.09301 A4 2.09856 -0.00173 -0.00100 -0.00248 -0.00349 2.09507 A5 2.09068 0.00075 0.00033 0.00085 0.00117 2.09185 A6 2.09378 0.00100 0.00070 0.00169 0.00239 2.09617 A7 2.08696 -0.00180 0.00121 0.00235 0.00355 2.09052 A8 2.08347 0.00919 0.00214 0.00569 0.00781 2.09129 A9 2.11211 -0.00732 -0.00336 -0.00831 -0.01169 2.10042 A10 2.09339 0.00514 -0.00039 -0.00086 -0.00126 2.09214 A11 2.10568 -0.02152 -0.00106 -0.00587 -0.00695 2.09873 A12 2.08405 0.01637 0.00150 0.00676 0.00825 2.09230 A13 2.09751 -0.00287 -0.00060 -0.00131 -0.00192 2.09560 A14 2.09666 0.00108 0.00043 0.00020 0.00063 2.09729 A15 2.08887 0.00181 0.00020 0.00115 0.00134 2.09021 A16 2.09167 0.00048 0.00053 0.00173 0.00226 2.09393 A17 2.09678 -0.00045 -0.00021 -0.00124 -0.00144 2.09534 A18 2.09463 -0.00003 -0.00031 -0.00050 -0.00081 2.09382 A19 1.92274 0.00243 0.00009 0.00952 0.00962 1.93235 A20 1.89478 0.00628 -0.00398 -0.01412 -0.01808 1.87669 A21 1.85810 -0.00161 0.00032 -0.00213 -0.00179 1.85631 A22 1.95164 0.00977 -0.00034 0.00185 0.00142 1.95306 A23 1.92727 0.00518 -0.00340 -0.00739 -0.01086 1.91642 A24 1.97400 -0.03045 0.00127 -0.00136 -0.00017 1.97382 A25 1.95868 -0.00474 0.00261 -0.00429 -0.00168 1.95701 A26 1.76216 0.01381 0.00445 0.01649 0.02089 1.78306 A27 1.88426 0.00594 -0.00393 -0.00372 -0.00771 1.87655 A28 1.91413 -0.00242 0.00901 0.02257 0.03158 1.94571 A29 2.17477 -0.04277 0.01087 0.00555 0.01642 2.19119 D1 -0.00079 -0.00035 0.00079 0.00230 0.00311 0.00232 D2 -3.12270 -0.00160 -0.00071 -0.00087 -0.00156 -3.12426 D3 3.13477 0.00044 0.00122 0.00128 0.00251 3.13728 D4 0.01287 -0.00080 -0.00027 -0.00189 -0.00216 0.01071 D5 -0.00075 0.00043 0.00037 -0.00421 -0.00385 -0.00460 D6 -3.12724 0.00016 0.00020 -0.00403 -0.00384 -3.13108 D7 -3.13631 -0.00036 -0.00006 -0.00319 -0.00325 -3.13956 D8 0.02039 -0.00064 -0.00023 -0.00300 -0.00324 0.01715 D9 -0.00186 -0.00057 -0.00188 0.00370 0.00181 -0.00005 D10 -3.10537 -0.00234 -0.00142 0.01216 0.01078 -3.09459 D11 3.12001 0.00068 -0.00038 0.00687 0.00647 3.12648 D12 0.01650 -0.00109 0.00008 0.01532 0.01544 0.03195 D13 0.00604 0.00143 0.00181 -0.00778 -0.00597 0.00006 D14 3.13511 0.00108 0.00488 -0.00515 -0.00031 3.13480 D15 3.10890 0.00360 0.00146 -0.01606 -0.01455 3.09435 D16 -0.04521 0.00325 0.00453 -0.01343 -0.00889 -0.05410 D17 -0.42441 0.00098 0.02495 0.06307 0.08805 -0.33636 D18 1.60394 0.00400 0.02308 0.05768 0.08076 1.68470 D19 2.75583 -0.00095 0.02532 0.07141 0.09672 2.85256 D20 -1.49900 0.00207 0.02345 0.06602 0.08944 -1.40956 D21 -0.00762 -0.00135 -0.00066 0.00593 0.00527 -0.00235 D22 3.11606 -0.00031 0.00091 0.00840 0.00931 3.12538 D23 -3.13685 -0.00073 -0.00366 0.00342 -0.00026 -3.13711 D24 -0.01317 0.00031 -0.00209 0.00590 0.00379 -0.00938 D25 -2.69646 0.00355 -0.00719 -0.01088 -0.01807 -2.71453 D26 1.39246 -0.00147 -0.00775 -0.00101 -0.00875 1.38371 D27 -0.72118 0.00821 -0.00108 0.01007 0.00898 -0.71221 D28 0.43268 0.00313 -0.00416 -0.00832 -0.01248 0.42020 D29 -1.76158 -0.00190 -0.00473 0.00155 -0.00316 -1.76474 D30 2.40796 0.00779 0.00195 0.01263 0.01457 2.42252 D31 0.00496 0.00040 -0.00043 0.00010 -0.00035 0.00461 D32 3.13146 0.00067 -0.00026 -0.00010 -0.00036 3.13110 D33 -3.11880 -0.00062 -0.00200 -0.00236 -0.00437 -3.12317 D34 0.00770 -0.00035 -0.00183 -0.00255 -0.00438 0.00332 D35 0.83066 -0.00841 -0.02370 -0.04022 -0.06396 0.76671 D36 2.91845 -0.00272 -0.02089 -0.02877 -0.04958 2.86886 D37 -1.30714 0.00077 -0.01738 -0.02730 -0.04472 -1.35186 D38 -2.18582 0.00353 0.03838 0.05730 0.09568 -2.09014 Item Value Threshold Converged? Maximum Force 0.042774 0.000450 NO RMS Force 0.007323 0.000300 NO Maximum Displacement 0.194769 0.001800 NO RMS Displacement 0.044989 0.001200 NO Predicted change in Energy=-7.307620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.327350 -2.798059 0.263949 2 6 0 -1.961815 -2.801089 -0.026269 3 6 0 -1.295635 -1.593328 -0.282553 4 6 0 -2.007476 -0.382290 -0.246050 5 6 0 -3.381515 -0.386877 0.046718 6 6 0 -4.039120 -1.592442 0.298139 7 1 0 0.614205 -2.562634 -0.348211 8 1 0 -3.841615 -3.738241 0.458350 9 1 0 -1.418449 -3.743767 -0.067012 10 6 0 0.142205 -1.607020 -0.649256 11 6 0 -1.302167 0.919286 -0.510494 12 1 0 -3.935000 0.550631 0.091177 13 1 0 -5.101250 -1.593204 0.534346 14 16 0 1.129945 -0.234353 0.093449 15 1 0 -1.829543 1.780038 -0.041604 16 1 0 -1.165015 1.058144 -1.607094 17 1 0 0.204921 -1.562615 -1.751438 18 8 0 -0.016833 0.990052 0.094039 19 8 0 1.465756 -0.653882 1.452818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396038 0.000000 3 C 2.424440 1.402913 0.000000 4 C 2.799661 2.429193 1.405227 0.000000 5 C 2.421553 2.801659 2.432044 1.404890 0.000000 6 C 1.400463 2.425132 2.804267 2.426558 1.396081 7 H 3.995751 2.606988 2.142745 3.411385 4.566801 8 H 1.089129 2.155634 3.410514 3.888785 3.407751 9 H 2.155877 1.088829 2.164701 3.417387 3.890408 10 C 3.780255 2.498162 1.483928 2.506724 3.793380 11 C 4.303461 3.809304 2.522940 1.503825 2.517982 12 H 3.407757 3.891179 3.420889 2.167812 1.089607 13 H 2.161367 3.410180 3.892304 3.412736 2.156500 14 S 5.144816 4.020130 2.805642 3.159201 4.514279 15 H 4.826568 4.583062 3.423845 2.179248 2.666822 16 H 4.800708 4.245890 2.966778 2.153377 3.120265 17 H 4.250300 3.033937 2.100056 2.924733 4.180700 18 O 5.033704 4.262650 2.907062 2.441648 3.635830 19 O 5.383751 4.306558 3.394017 3.875985 5.054151 6 7 8 9 10 6 C 0.000000 7 H 4.797132 0.000000 8 H 2.160816 4.678347 0.000000 9 H 3.410198 2.367664 2.479470 0.000000 10 C 4.287335 1.107524 4.651851 2.709306 0.000000 11 C 3.801785 3.977761 5.392588 4.685538 2.913364 12 H 2.155559 5.529986 4.305572 4.979950 4.671969 13 H 1.088079 5.863884 2.488702 4.306922 5.375400 14 S 5.348414 2.425272 6.093176 4.340051 1.847012 15 H 4.046144 4.992466 5.894895 5.539140 3.966005 16 H 4.349252 4.226162 5.868181 5.049201 3.119195 17 H 4.713124 1.771045 5.098134 3.198445 1.104858 18 O 4.784321 3.635296 6.092490 4.939586 2.706024 19 O 5.702441 2.759018 6.218555 4.491761 2.660634 11 12 13 14 15 11 C 0.000000 12 H 2.725751 0.000000 13 H 4.673042 2.480437 0.000000 14 S 2.758767 5.125414 6.392859 0.000000 15 H 1.113049 2.441725 4.734400 3.582538 0.000000 16 H 1.113833 3.288542 5.206665 3.135161 1.847563 17 H 3.157703 4.999998 5.777646 2.454293 4.270352 18 O 1.422165 3.942731 5.719998 1.677578 1.982018 19 O 3.740434 5.698515 6.697125 1.461731 4.360764 16 17 18 19 16 H 0.000000 17 H 2.960732 0.000000 18 O 2.053488 3.157700 0.000000 19 O 4.383497 3.561285 2.597473 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 2.856059 -1.032217 -0.218801 2 6 0 1.598159 -1.491169 0.176133 3 6 0 0.549789 -0.580882 0.377288 4 6 0 0.770744 0.792764 0.179959 5 6 0 2.039222 1.247408 -0.217507 6 6 0 3.079013 0.336628 -0.413353 7 1 0 -0.872822 -2.155169 0.675878 8 1 0 3.668350 -1.741816 -0.369984 9 1 0 1.436665 -2.555237 0.341142 10 6 0 -0.768386 -1.067185 0.854747 11 6 0 -0.347800 1.776980 0.384088 12 1 0 2.211860 2.309889 -0.386543 13 1 0 4.058126 0.689566 -0.730667 14 16 0 -2.217075 -0.228197 0.074456 15 1 0 -0.189036 2.712474 -0.197740 16 1 0 -0.480784 1.976822 1.471747 17 1 0 -0.797538 -0.927745 1.950383 18 8 0 -1.594691 1.317184 -0.122275 19 8 0 -2.433113 -0.886133 -1.212830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0670795 0.7325259 0.6019684 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 341.5854299018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008159 0.002251 -0.001214 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724728725502E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 0.000124445 0.000003251 -0.000605357 2 6 -0.003328910 -0.001545145 0.000382361 3 6 0.000933674 0.002736248 0.000957369 4 6 -0.003291236 0.001588956 0.002488234 5 6 0.002565645 -0.000952209 0.000787355 6 6 0.000744059 0.000232044 0.000505976 7 1 0.001737097 0.000214599 -0.000211983 8 1 -0.000067533 0.000047918 0.000333049 9 1 0.000038155 0.000219929 0.000961304 10 6 0.001157799 -0.000128633 -0.001716644 11 6 -0.001881791 -0.008514895 -0.000714941 12 1 0.000401457 -0.000236016 -0.000409772 13 1 -0.000209026 -0.000184859 -0.000393775 14 16 -0.005267854 -0.008431115 0.001809188 15 1 0.001128242 0.000276967 -0.002880629 16 1 -0.000841164 0.002847938 0.002820834 17 1 0.004562246 0.001788152 -0.000996777 18 8 0.004336795 0.008299680 0.001018446 19 8 -0.002842101 0.001737190 -0.004134241 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514895 RMS 0.002675173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031074473 RMS 0.005105649 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 DE= -9.32D-04 DEPred=-7.31D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 9.9567D-01 7.0155D-01 Trust test= 1.28D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00802 0.01707 0.01982 0.02062 Eigenvalues --- 0.02128 0.02156 0.02191 0.02289 0.02585 Eigenvalues --- 0.02876 0.05339 0.05931 0.08328 0.09751 Eigenvalues --- 0.11989 0.12975 0.14820 0.15986 0.15999 Eigenvalues --- 0.16005 0.16014 0.17102 0.20584 0.21998 Eigenvalues --- 0.22092 0.22538 0.23058 0.24563 0.24833 Eigenvalues --- 0.27791 0.31233 0.33427 0.33642 0.33682 Eigenvalues --- 0.33688 0.33805 0.35491 0.38933 0.40254 Eigenvalues --- 0.41142 0.41465 0.43788 0.45263 0.46556 Eigenvalues --- 0.49159 0.49824 0.58912 0.92928 1.67943 Eigenvalues --- 8.36867 RFO step: Lambda=-1.49401456D-03 EMin= 2.82107608D-03 Quartic linear search produced a step of 0.95966. Iteration 1 RMS(Cart)= 0.09892344 RMS(Int)= 0.01225856 Iteration 2 RMS(Cart)= 0.02103339 RMS(Int)= 0.00098040 Iteration 3 RMS(Cart)= 0.00111988 RMS(Int)= 0.00003611 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00003609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00022 0.00128 0.00132 0.00260 2.64073 R2 2.64649 0.00045 -0.00025 -0.00088 -0.00113 2.64536 R3 2.05816 0.00005 0.00038 0.00017 0.00056 2.05872 R4 2.65112 0.00271 -0.00157 -0.00212 -0.00369 2.64743 R5 2.05759 -0.00021 0.00020 -0.00054 -0.00034 2.05725 R6 2.65549 -0.00069 0.00380 0.00070 0.00450 2.65999 R7 2.80422 0.00793 -0.00599 0.00007 -0.00593 2.79829 R8 2.65486 -0.00365 -0.00074 -0.00274 -0.00349 2.65137 R9 2.84182 -0.00543 0.00662 -0.01028 -0.00365 2.83817 R10 2.63821 -0.00015 0.00089 0.00113 0.00202 2.64023 R11 2.05906 -0.00042 -0.00073 -0.00002 -0.00074 2.05831 R12 2.05617 0.00012 0.00037 0.00039 0.00076 2.05693 R13 2.09292 0.00050 -0.00559 -0.00359 -0.00918 2.08374 R14 2.08788 0.00133 -0.00052 -0.00012 -0.00064 2.08724 R15 2.10336 -0.00153 -0.00356 -0.00304 -0.00660 2.09675 R16 2.10484 -0.00253 0.00716 -0.00321 0.00395 2.10879 R17 2.68750 -0.00389 0.01182 0.00578 0.01760 2.70510 R18 3.17016 -0.00066 -0.01796 -0.01245 -0.03040 3.13976 R19 2.76227 -0.00500 -0.01128 0.00021 -0.01108 2.75120 A1 2.09911 0.00037 0.00083 -0.00034 0.00048 2.09959 A2 2.09104 -0.00006 -0.00020 -0.00015 -0.00034 2.09071 A3 2.09301 -0.00031 -0.00064 0.00047 -0.00016 2.09285 A4 2.09507 -0.00048 -0.00335 -0.00058 -0.00394 2.09113 A5 2.09185 0.00017 0.00112 0.00049 0.00161 2.09346 A6 2.09617 0.00032 0.00229 0.00003 0.00232 2.09849 A7 2.09052 -0.00247 0.00341 0.00105 0.00442 2.09494 A8 2.09129 0.00573 0.00750 0.00707 0.01455 2.10583 A9 2.10042 -0.00322 -0.01122 -0.00819 -0.01942 2.08100 A10 2.09214 0.00370 -0.00121 -0.00043 -0.00166 2.09047 A11 2.09873 -0.01322 -0.00666 0.00335 -0.00332 2.09542 A12 2.09230 0.00952 0.00792 -0.00299 0.00493 2.09723 A13 2.09560 -0.00127 -0.00184 0.00023 -0.00162 2.09398 A14 2.09729 0.00032 0.00060 0.00027 0.00087 2.09816 A15 2.09021 0.00095 0.00129 -0.00056 0.00073 2.09095 A16 2.09393 0.00015 0.00217 0.00005 0.00220 2.09613 A17 2.09534 -0.00022 -0.00139 0.00043 -0.00095 2.09439 A18 2.09382 0.00007 -0.00078 -0.00053 -0.00130 2.09252 A19 1.93235 0.00260 0.00923 0.01285 0.02205 1.95440 A20 1.87669 0.00835 -0.01736 0.01243 -0.00495 1.87175 A21 1.85631 -0.00199 -0.00172 0.01176 0.00999 1.86630 A22 1.95306 0.00792 0.00137 -0.00187 -0.00062 1.95245 A23 1.91642 0.00404 -0.01042 0.00739 -0.00305 1.91337 A24 1.97382 -0.02011 -0.00017 0.01237 0.01214 1.98596 A25 1.95701 -0.00390 -0.00161 0.00442 0.00281 1.95982 A26 1.78306 0.00697 0.02005 -0.01609 0.00388 1.78694 A27 1.87655 0.00447 -0.00740 -0.00760 -0.01503 1.86152 A28 1.94571 -0.00410 0.03031 0.02834 0.05865 2.00436 A29 2.19119 -0.03107 0.01576 0.03342 0.04918 2.24036 D1 0.00232 -0.00022 0.00298 -0.00196 0.00105 0.00337 D2 -3.12426 -0.00092 -0.00149 0.00286 0.00142 -3.12284 D3 3.13728 0.00023 0.00240 -0.00378 -0.00137 3.13591 D4 0.01071 -0.00047 -0.00207 0.00104 -0.00101 0.00970 D5 -0.00460 0.00013 -0.00369 -0.00312 -0.00682 -0.01142 D6 -3.13108 -0.00003 -0.00369 0.00018 -0.00354 -3.13461 D7 -3.13956 -0.00032 -0.00312 -0.00130 -0.00439 3.13923 D8 0.01715 -0.00048 -0.00311 0.00200 -0.00111 0.01604 D9 -0.00005 -0.00005 0.00174 0.00844 0.01016 0.01011 D10 -3.09459 -0.00101 0.01035 0.01022 0.02070 -3.07389 D11 3.12648 0.00064 0.00621 0.00361 0.00979 3.13627 D12 0.03195 -0.00032 0.01482 0.00540 0.02033 0.05228 D13 0.00006 0.00042 -0.00573 -0.00985 -0.01561 -0.01554 D14 3.13480 0.00022 -0.00030 -0.02106 -0.02141 3.11338 D15 3.09435 0.00162 -0.01397 -0.01123 -0.02508 3.06927 D16 -0.05410 0.00143 -0.00853 -0.02243 -0.03089 -0.08499 D17 -0.33636 -0.00063 0.08449 0.08756 0.17206 -0.16430 D18 1.68470 0.00316 0.07750 0.11559 0.19314 1.87785 D19 2.85256 -0.00162 0.09282 0.08910 0.18188 3.03443 D20 -1.40956 0.00217 0.08583 0.11713 0.20296 -1.20660 D21 -0.00235 -0.00050 0.00506 0.00481 0.00987 0.00752 D22 3.12538 -0.00002 0.00894 -0.00042 0.00850 3.13387 D23 -3.13711 -0.00022 -0.00025 0.01595 0.01571 -3.12140 D24 -0.00938 0.00026 0.00363 0.01072 0.01434 0.00496 D25 -2.71453 0.00195 -0.01734 0.03168 0.01434 -2.70019 D26 1.38371 -0.00174 -0.00840 0.02178 0.01340 1.39711 D27 -0.71221 0.00307 0.00861 0.01807 0.02669 -0.68552 D28 0.42020 0.00173 -0.01197 0.02048 0.00849 0.42869 D29 -1.76474 -0.00196 -0.00303 0.01058 0.00755 -1.75719 D30 2.42252 0.00285 0.01398 0.00687 0.02084 2.44336 D31 0.00461 0.00023 -0.00034 0.00168 0.00130 0.00591 D32 3.13110 0.00038 -0.00035 -0.00161 -0.00197 3.12912 D33 -3.12317 -0.00025 -0.00419 0.00689 0.00267 -3.12051 D34 0.00332 -0.00009 -0.00421 0.00360 -0.00061 0.00271 D35 0.76671 -0.00636 -0.06138 -0.14494 -0.20639 0.56032 D36 2.86886 -0.00262 -0.04758 -0.15098 -0.19848 2.67038 D37 -1.35186 -0.00186 -0.04291 -0.15677 -0.19969 -1.55155 D38 -2.09014 0.00260 0.09182 0.20930 0.30112 -1.78903 Item Value Threshold Converged? Maximum Force 0.031074 0.000450 NO RMS Force 0.005106 0.000300 NO Maximum Displacement 0.483315 0.001800 NO RMS Displacement 0.106434 0.001200 NO Predicted change in Energy=-9.294550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301044 -2.795356 0.313502 2 6 0 -1.938998 -2.805814 0.001274 3 6 0 -1.283408 -1.604035 -0.296409 4 6 0 -1.993156 -0.388779 -0.268748 5 6 0 -3.361957 -0.388181 0.039343 6 6 0 -4.013470 -1.590401 0.326104 7 1 0 0.605557 -2.592838 -0.587824 8 1 0 -3.811650 -3.730745 0.539724 9 1 0 -1.394463 -3.748151 -0.023962 10 6 0 0.137641 -1.602225 -0.712773 11 6 0 -1.282890 0.903835 -0.552214 12 1 0 -3.916559 0.548767 0.069823 13 1 0 -5.072791 -1.587071 0.576341 14 16 0 1.116915 -0.256233 0.258418 15 1 0 -1.793234 1.768131 -0.079295 16 1 0 -1.165227 1.033018 -1.654373 17 1 0 0.162296 -1.368669 -1.792036 18 8 0 0.030690 0.976625 0.012001 19 8 0 1.209997 -0.723529 1.634109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397414 0.000000 3 C 2.421176 1.400959 0.000000 4 C 2.800215 2.432674 1.407606 0.000000 5 C 2.423503 2.805567 2.431336 1.403045 0.000000 6 C 1.399867 2.426144 2.800169 2.424750 1.397152 7 H 4.014341 2.620526 2.151939 3.422426 4.582031 8 H 1.089425 2.156908 3.407935 3.889639 3.409595 9 H 2.157951 1.088648 2.164208 3.421073 3.894154 10 C 3.781714 2.504181 1.480791 2.491968 3.779784 11 C 4.301910 3.807666 2.520883 1.501892 2.518286 12 H 3.409018 3.894696 3.420843 2.166356 1.089213 13 H 2.160584 3.411260 3.888625 3.410898 2.157002 14 S 5.095935 3.988119 2.808194 3.157216 4.486167 15 H 4.822157 4.576976 3.417392 2.174424 2.669204 16 H 4.805278 4.251649 2.968515 2.151030 3.116745 17 H 4.296912 3.113966 2.093408 2.815416 4.090924 18 O 5.041745 4.264578 2.912349 2.457458 3.656979 19 O 5.136727 4.113178 3.274028 3.740737 4.853710 6 7 8 9 10 6 C 0.000000 7 H 4.814099 0.000000 8 H 2.160426 4.698714 0.000000 9 H 3.411397 2.377555 2.482104 0.000000 10 C 4.279151 1.102666 4.657924 2.725216 0.000000 11 C 3.801147 3.974195 5.391316 4.683212 2.885138 12 H 2.156644 5.545423 4.306512 4.983299 4.655723 13 H 1.088481 5.883067 2.487400 4.308216 5.367555 14 S 5.301456 2.537191 6.036732 4.310482 1.927144 15 H 4.046422 5.003084 5.890232 5.530954 3.935590 16 H 4.349380 4.173732 5.874612 5.056715 3.086840 17 H 4.687505 1.773470 5.177718 3.348361 1.104520 18 O 4.800366 3.664878 6.099295 4.935166 2.680895 19 O 5.454077 2.965915 5.954659 4.322123 2.725785 11 12 13 14 15 11 C 0.000000 12 H 2.729324 0.000000 13 H 4.673499 2.480975 0.000000 14 S 2.786027 5.100926 6.339137 0.000000 15 H 1.109555 2.453078 4.737376 3.561048 0.000000 16 H 1.115925 3.282861 5.206727 3.244859 1.848149 17 H 2.964793 4.876488 5.750047 2.520550 4.073954 18 O 1.431478 3.970790 5.739035 1.661488 1.990356 19 O 3.693617 5.508838 6.429463 1.455870 4.261868 16 17 18 19 16 H 0.000000 17 H 2.747612 0.000000 18 O 2.051877 2.961802 0.000000 19 O 4.420550 3.640378 2.629168 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 2.821461 -1.020374 -0.216249 2 6 0 1.579336 -1.472327 0.237214 3 6 0 0.539481 -0.557300 0.447243 4 6 0 0.743003 0.811581 0.190142 5 6 0 1.995274 1.257558 -0.258699 6 6 0 3.032077 0.342373 -0.457469 7 1 0 -0.827504 -2.102008 1.060488 8 1 0 3.631412 -1.731592 -0.374358 9 1 0 1.427107 -2.531092 0.439693 10 6 0 -0.756534 -1.002877 1.008088 11 6 0 -0.382083 1.788142 0.380379 12 1 0 2.158568 2.314177 -0.466730 13 1 0 3.999539 0.688295 -0.816836 14 16 0 -2.215260 -0.271768 -0.017329 15 1 0 -0.255476 2.692376 -0.250053 16 1 0 -0.482578 2.037891 1.463344 17 1 0 -0.810907 -0.627226 2.045342 18 8 0 -1.655363 1.292272 -0.046235 19 8 0 -2.198147 -0.951421 -1.304705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9942826 0.7487874 0.6208128 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 342.0941864096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.012793 0.005727 -0.007356 Ang= 1.81 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) = -0.711068465747E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-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 0.000656544 -0.000293646 -0.000728187 2 6 -0.004580381 -0.001738380 0.000835452 3 6 0.002877849 0.002809731 -0.000064911 4 6 -0.002189297 0.000987519 0.003561099 5 6 0.001834980 -0.001157647 0.001476775 6 6 0.000388063 0.000571193 0.000647786 7 1 0.002981820 0.004221221 0.002000661 8 1 0.000069863 0.000212744 0.000329391 9 1 0.000075368 0.000333084 0.000873047 10 6 0.008689297 0.010813752 0.006890323 11 6 -0.000246313 -0.009179623 -0.000211492 12 1 0.000202495 -0.000201277 -0.000329348 13 1 -0.000025734 -0.000159620 -0.000547542 14 16 -0.020733350 -0.023693678 -0.012943658 15 1 0.000684546 0.001289664 -0.002450761 16 1 0.000307281 0.002894224 0.004006210 17 1 0.006982800 0.002284016 0.001204507 18 8 0.003946289 0.009036070 -0.000543301 19 8 -0.001922121 0.000970654 -0.004006053 ------------------------------------------------------------------- Cartesian Forces: Max 0.023693678 RMS 0.005603582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114585874 RMS 0.020418061 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 24 23 DE= 1.37D-03 DEPred=-9.29D-04 R=-1.47D+00 Trust test=-1.47D+00 RLast= 6.07D-01 DXMaxT set to 3.51D-01 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63077. Iteration 1 RMS(Cart)= 0.06323205 RMS(Int)= 0.00309134 Iteration 2 RMS(Cart)= 0.00498328 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 0.00305 -0.00164 0.00000 -0.00164 2.63909 R2 2.64536 0.00529 0.00071 0.00000 0.00071 2.64607 R3 2.05872 -0.00015 -0.00035 0.00000 -0.00035 2.05836 R4 2.64743 0.00186 0.00233 0.00000 0.00233 2.64976 R5 2.05725 -0.00027 0.00022 0.00000 0.00022 2.05746 R6 2.65999 -0.01270 -0.00284 0.00000 -0.00284 2.65716 R7 2.79829 0.01508 0.00374 0.00000 0.00374 2.80203 R8 2.65137 -0.00587 0.00220 0.00000 0.00220 2.65357 R9 2.83817 -0.02153 0.00230 0.00000 0.00230 2.84047 R10 2.64023 0.00101 -0.00128 0.00000 -0.00128 2.63896 R11 2.05831 -0.00029 0.00047 0.00000 0.00047 2.05878 R12 2.05693 -0.00010 -0.00048 0.00000 -0.00048 2.05645 R13 2.08374 -0.00230 0.00579 0.00000 0.00579 2.08953 R14 2.08724 -0.00054 0.00040 0.00000 0.00040 2.08764 R15 2.09675 -0.00035 0.00417 0.00000 0.00417 2.10092 R16 2.10879 -0.00359 -0.00249 0.00000 -0.00249 2.10630 R17 2.70510 -0.02476 -0.01110 0.00000 -0.01110 2.69400 R18 3.13976 -0.00046 0.01918 0.00000 0.01918 3.15894 R19 2.75120 -0.00422 0.00699 0.00000 0.00699 2.75818 A1 2.09959 0.00233 -0.00031 0.00000 -0.00030 2.09929 A2 2.09071 -0.00107 0.00021 0.00000 0.00021 2.09092 A3 2.09285 -0.00124 0.00010 0.00000 0.00010 2.09295 A4 2.09113 -0.00451 0.00249 0.00000 0.00249 2.09362 A5 2.09346 0.00234 -0.00102 0.00000 -0.00102 2.09244 A6 2.09849 0.00221 -0.00146 0.00000 -0.00147 2.09702 A7 2.09494 -0.00342 -0.00279 0.00000 -0.00278 2.09216 A8 2.10583 0.02571 -0.00918 0.00000 -0.00917 2.09666 A9 2.08100 -0.02183 0.01225 0.00000 0.01225 2.09325 A10 2.09047 0.01524 0.00105 0.00000 0.00105 2.09153 A11 2.09542 -0.05873 0.00209 0.00000 0.00209 2.09751 A12 2.09723 0.04344 -0.00311 0.00000 -0.00311 2.09412 A13 2.09398 -0.00947 0.00102 0.00000 0.00103 2.09500 A14 2.09816 0.00459 -0.00055 0.00000 -0.00055 2.09761 A15 2.09095 0.00492 -0.00046 0.00000 -0.00046 2.09048 A16 2.09613 -0.00010 -0.00139 0.00000 -0.00139 2.09474 A17 2.09439 -0.00006 0.00060 0.00000 0.00060 2.09499 A18 2.09252 0.00016 0.00082 0.00000 0.00082 2.09334 A19 1.95440 0.00603 -0.01391 0.00000 -0.01390 1.94050 A20 1.87175 0.01306 0.00312 0.00000 0.00313 1.87488 A21 1.86630 -0.00237 -0.00630 0.00000 -0.00628 1.86001 A22 1.95245 0.02182 0.00039 0.00000 0.00040 1.95284 A23 1.91337 0.02020 0.00192 0.00000 0.00192 1.91528 A24 1.98596 -0.08768 -0.00765 0.00000 -0.00765 1.97830 A25 1.95982 -0.00821 -0.00178 0.00000 -0.00178 1.95805 A26 1.78694 0.04208 -0.00245 0.00000 -0.00244 1.78450 A27 1.86152 0.00953 0.00948 0.00000 0.00948 1.87099 A28 2.00436 -0.00242 -0.03700 0.00000 -0.03700 1.96737 A29 2.24036 -0.11459 -0.03102 0.00000 -0.03102 2.20934 D1 0.00337 -0.00213 -0.00067 0.00000 -0.00067 0.00270 D2 -3.12284 -0.00528 -0.00089 0.00000 -0.00090 -3.12374 D3 3.13591 0.00083 0.00086 0.00000 0.00086 3.13677 D4 0.00970 -0.00232 0.00064 0.00000 0.00063 0.01033 D5 -0.01142 0.00197 0.00430 0.00000 0.00430 -0.00712 D6 -3.13461 0.00180 0.00223 0.00000 0.00223 -3.13238 D7 3.13923 -0.00099 0.00277 0.00000 0.00277 -3.14118 D8 0.01604 -0.00116 0.00070 0.00000 0.00070 0.01674 D9 0.01011 -0.00184 -0.00641 0.00000 -0.00640 0.00370 D10 -3.07389 -0.01051 -0.01306 0.00000 -0.01308 -3.08697 D11 3.13627 0.00133 -0.00617 0.00000 -0.00617 3.13010 D12 0.05228 -0.00734 -0.01282 0.00000 -0.01284 0.03944 D13 -0.01554 0.00575 0.00985 0.00000 0.00985 -0.00569 D14 3.11338 0.00155 0.01351 0.00000 0.01351 3.12690 D15 3.06927 0.01586 0.01582 0.00000 0.01581 3.08507 D16 -0.08499 0.01166 0.01948 0.00000 0.01946 -0.06552 D17 -0.16430 0.00003 -0.10853 0.00000 -0.10853 -0.27283 D18 1.87785 0.00847 -0.12183 0.00000 -0.12184 1.75601 D19 3.03443 -0.00916 -0.11472 0.00000 -0.11471 2.91972 D20 -1.20660 -0.00071 -0.12802 0.00000 -0.12803 -1.33463 D21 0.00752 -0.00592 -0.00622 0.00000 -0.00622 0.00130 D22 3.13387 -0.00298 -0.00536 0.00000 -0.00536 3.12852 D23 -3.12140 -0.00097 -0.00991 0.00000 -0.00991 -3.13131 D24 0.00496 0.00198 -0.00904 0.00000 -0.00905 -0.00409 D25 -2.70019 0.02033 -0.00904 0.00000 -0.00904 -2.70923 D26 1.39711 0.00024 -0.00845 0.00000 -0.00846 1.38866 D27 -0.68552 0.03140 -0.01684 0.00000 -0.01684 -0.70236 D28 0.42869 0.01591 -0.00535 0.00000 -0.00535 0.42334 D29 -1.75719 -0.00419 -0.00476 0.00000 -0.00476 -1.76195 D30 2.44336 0.02697 -0.01315 0.00000 -0.01315 2.43022 D31 0.00591 0.00211 -0.00082 0.00000 -0.00082 0.00509 D32 3.12912 0.00228 0.00125 0.00000 0.00125 3.13037 D33 -3.12051 -0.00082 -0.00168 0.00000 -0.00168 -3.12219 D34 0.00271 -0.00065 0.00038 0.00000 0.00038 0.00309 D35 0.56032 -0.00726 0.13018 0.00000 0.13019 0.69051 D36 2.67038 0.00073 0.12520 0.00000 0.12519 2.79557 D37 -1.55155 0.01463 0.12596 0.00000 0.12596 -1.42559 D38 -1.78903 0.00362 -0.18993 0.00000 -0.18993 -1.97896 Item Value Threshold Converged? Maximum Force 0.114586 0.000450 NO RMS Force 0.020418 0.000300 NO Maximum Displacement 0.296456 0.001800 NO RMS Displacement 0.065737 0.001200 NO Predicted change in Energy=-9.897188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316568 -2.796612 0.283704 2 6 0 -1.952385 -2.801899 -0.015153 3 6 0 -1.290651 -1.596090 -0.287686 4 6 0 -2.002233 -0.383776 -0.254841 5 6 0 -3.374248 -0.386907 0.044105 6 6 0 -4.029047 -1.591462 0.309497 7 1 0 0.613683 -2.574626 -0.436340 8 1 0 -3.829062 -3.735223 0.490586 9 1 0 -1.408223 -3.744284 -0.049821 10 6 0 0.141101 -1.603445 -0.673222 11 6 0 -1.295741 0.914679 -0.527293 12 1 0 -3.928512 0.550216 0.083072 13 1 0 -5.090075 -1.591068 0.551278 14 16 0 1.123621 -0.247437 0.153649 15 1 0 -1.817042 1.776784 -0.057158 16 1 0 -1.166237 1.049397 -1.626121 17 1 0 0.188637 -1.489355 -1.771019 18 8 0 0.000356 0.987164 0.061965 19 8 0 1.366875 -0.687708 1.523804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396546 0.000000 3 C 2.423238 1.402192 0.000000 4 C 2.799872 2.430485 1.406106 0.000000 5 C 2.422274 2.803104 2.431787 1.404209 0.000000 6 C 1.400242 2.425507 2.802759 2.425893 1.396477 7 H 4.001827 2.610317 2.146188 3.416985 4.573898 8 H 1.089239 2.156104 3.409564 3.889108 3.408434 9 H 2.156642 1.088762 2.164519 3.418757 3.891794 10 C 3.780850 2.500406 1.482770 2.501303 3.788430 11 C 4.302922 3.808729 2.522181 1.503112 2.518097 12 H 3.408223 3.892480 3.420877 2.167274 1.089461 13 H 2.161077 3.410580 3.890952 3.412059 2.156685 14 S 5.121571 4.001947 2.800420 3.155379 4.501364 15 H 4.825010 4.580876 3.421478 2.177474 2.667715 16 H 4.802410 4.248026 2.967404 2.152506 3.118964 17 H 4.268169 3.064280 2.097609 2.884617 4.147797 18 O 5.036677 4.263349 2.908979 2.447490 3.643671 19 O 5.283934 4.225597 3.342020 3.821890 4.975765 6 7 8 9 10 6 C 0.000000 7 H 4.803939 0.000000 8 H 2.160671 4.684460 0.000000 9 H 3.410641 2.367615 2.480440 0.000000 10 C 4.284392 1.105731 4.654151 2.715184 0.000000 11 C 3.801568 3.978621 5.392159 4.684716 2.902888 12 H 2.155959 5.537686 4.305920 4.981190 4.666046 13 H 1.088227 5.871595 2.488219 4.307399 5.372593 14 S 5.327352 2.454371 6.066898 4.321987 1.867571 15 H 4.046292 4.998698 5.893256 5.536188 3.954720 16 H 4.349302 4.209185 5.870577 5.051995 3.107204 17 H 4.704023 1.771961 5.128419 3.255332 1.104733 18 O 4.790268 3.648401 6.095006 4.937934 2.696584 19 O 5.604220 2.823105 6.111681 4.418158 2.677316 11 12 13 14 15 11 C 0.000000 12 H 2.727061 0.000000 13 H 4.673227 2.480634 0.000000 14 S 2.769026 5.115201 6.369731 0.000000 15 H 1.111759 2.445903 4.735543 3.576229 0.000000 16 H 1.114605 3.286440 5.206691 3.176918 1.847779 17 H 3.087007 4.954636 5.767860 2.474046 4.198540 18 O 1.425604 3.953147 5.727058 1.671637 1.985101 19 O 3.723461 5.625770 6.591969 1.459567 4.325563 16 17 18 19 16 H 0.000000 17 H 2.881308 0.000000 18 O 2.052912 3.086815 0.000000 19 O 4.399570 3.589811 2.609511 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 2.840462 -1.029874 -0.217492 2 6 0 1.587636 -1.484733 0.199483 3 6 0 0.543553 -0.571346 0.403827 4 6 0 0.760048 0.800460 0.183804 5 6 0 2.023230 1.250324 -0.233086 6 6 0 3.060728 0.336529 -0.429871 7 1 0 -0.862064 -2.138946 0.819753 8 1 0 3.650999 -1.741121 -0.371114 9 1 0 1.428104 -2.546715 0.378777 10 6 0 -0.767448 -1.041212 0.912856 11 6 0 -0.359540 1.783513 0.382484 12 1 0 2.193886 2.310504 -0.416989 13 1 0 4.036087 0.685673 -0.763054 14 16 0 -2.213909 -0.244309 0.040781 15 1 0 -0.211387 2.707362 -0.217985 16 1 0 -0.480012 2.002320 1.468741 17 1 0 -0.804222 -0.812284 1.992983 18 8 0 -1.617292 1.311367 -0.094468 19 8 0 -2.340315 -0.913844 -1.249986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0376260 0.7400547 0.6096376 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 341.8482517152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005117 0.002282 -0.002489 Ang= 0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007649 -0.003426 0.004872 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728529768267E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 0.000289047 -0.000089074 -0.000645572 2 6 -0.003748347 -0.001572355 0.000518044 3 6 0.001194573 0.002646291 0.000654167 4 6 -0.002867924 0.001353731 0.002870936 5 6 0.002309991 -0.001034443 0.001027263 6 6 0.000628622 0.000331350 0.000558394 7 1 0.002054784 0.001319411 0.000248779 8 1 -0.000016702 0.000105607 0.000334832 9 1 0.000051956 0.000254596 0.000933210 10 6 0.003641038 0.003298425 0.000569288 11 6 -0.001254963 -0.008745235 -0.000409074 12 1 0.000328845 -0.000217689 -0.000379799 13 1 -0.000147751 -0.000175227 -0.000446977 14 16 -0.009762498 -0.012818247 -0.002196334 15 1 0.000950842 0.000647611 -0.002740367 16 1 -0.000409186 0.002850521 0.003272526 17 1 0.005343095 0.002039697 -0.000341847 18 8 0.003962866 0.008404512 0.000052405 19 8 -0.002548287 0.001400519 -0.003879873 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818247 RMS 0.003239034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055569566 RMS 0.009520385 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 25 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00772 0.01699 0.01987 0.02070 Eigenvalues --- 0.02128 0.02157 0.02198 0.02290 0.02648 Eigenvalues --- 0.03000 0.05394 0.06179 0.08281 0.10516 Eigenvalues --- 0.11838 0.13048 0.14694 0.15986 0.15999 Eigenvalues --- 0.16006 0.16012 0.17093 0.20502 0.21845 Eigenvalues --- 0.22008 0.22633 0.22929 0.24505 0.24850 Eigenvalues --- 0.27535 0.30446 0.32434 0.33592 0.33672 Eigenvalues --- 0.33686 0.33764 0.33827 0.38905 0.40008 Eigenvalues --- 0.40993 0.41617 0.43469 0.44379 0.45962 Eigenvalues --- 0.48656 0.50013 0.59723 0.88721 1.61126 Eigenvalues --- 10.22485 RFO step: Lambda=-1.89628319D-03 EMin= 6.79442847D-03 Quartic linear search produced a step of 0.02133. Iteration 1 RMS(Cart)= 0.04661637 RMS(Int)= 0.00113654 Iteration 2 RMS(Cart)= 0.00130755 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63909 0.00109 0.00002 0.00040 0.00042 2.63951 R2 2.64607 0.00196 -0.00001 -0.00153 -0.00154 2.64454 R3 2.05836 -0.00002 0.00000 0.00050 0.00051 2.05887 R4 2.64976 0.00241 -0.00003 0.00052 0.00049 2.65025 R5 2.05746 -0.00022 0.00000 -0.00009 -0.00010 2.05737 R6 2.65716 -0.00446 0.00004 0.00374 0.00378 2.66093 R7 2.80203 0.01050 -0.00005 -0.00646 -0.00651 2.79552 R8 2.65357 -0.00429 -0.00003 -0.00406 -0.00409 2.64948 R9 2.84047 -0.01033 -0.00003 0.00141 0.00138 2.84185 R10 2.63896 0.00022 0.00002 0.00049 0.00050 2.63946 R11 2.05878 -0.00037 -0.00001 -0.00078 -0.00078 2.05800 R12 2.05645 0.00004 0.00001 0.00080 0.00081 2.05726 R13 2.08953 -0.00023 -0.00007 -0.00447 -0.00454 2.08498 R14 2.08764 0.00078 -0.00001 0.00047 0.00047 2.08811 R15 2.10092 -0.00110 -0.00005 -0.00499 -0.00504 2.09588 R16 2.10630 -0.00293 0.00003 -0.00214 -0.00211 2.10419 R17 2.69400 -0.01023 0.00014 0.01358 0.01372 2.70772 R18 3.15894 -0.00017 -0.00024 -0.00520 -0.00544 3.15350 R19 2.75818 -0.00449 -0.00009 -0.01116 -0.01125 2.74693 A1 2.09929 0.00098 0.00000 -0.00095 -0.00095 2.09834 A2 2.09092 -0.00037 0.00000 0.00099 0.00097 2.09189 A3 2.09295 -0.00060 0.00000 0.00002 0.00000 2.09295 A4 2.09362 -0.00176 -0.00003 -0.00016 -0.00022 2.09340 A5 2.09244 0.00086 0.00001 0.00039 0.00035 2.09279 A6 2.09702 0.00092 0.00002 0.00000 -0.00003 2.09699 A7 2.09216 -0.00271 0.00003 0.00043 0.00046 2.09261 A8 2.09666 0.01207 0.00011 0.00773 0.00781 2.10448 A9 2.09325 -0.00921 -0.00015 -0.00754 -0.00773 2.08551 A10 2.09153 0.00725 -0.00001 -0.00179 -0.00181 2.08972 A11 2.09751 -0.02727 -0.00003 -0.00218 -0.00222 2.09529 A12 2.09412 0.02002 0.00004 0.00392 0.00394 2.09806 A13 2.09500 -0.00382 -0.00001 0.00149 0.00146 2.09646 A14 2.09761 0.00166 0.00001 -0.00183 -0.00184 2.09578 A15 2.09048 0.00218 0.00001 0.00046 0.00045 2.09094 A16 2.09474 0.00008 0.00002 0.00092 0.00094 2.09569 A17 2.09499 -0.00017 -0.00001 -0.00106 -0.00107 2.09391 A18 2.09334 0.00009 -0.00001 0.00016 0.00015 2.09349 A19 1.94050 0.00350 0.00017 0.01297 0.01309 1.95360 A20 1.87488 0.00990 -0.00004 0.00888 0.00879 1.88366 A21 1.86001 -0.00216 0.00008 -0.00071 -0.00074 1.85927 A22 1.95284 0.01250 0.00000 0.00499 0.00495 1.95780 A23 1.91528 0.00846 -0.00002 0.00814 0.00812 1.92340 A24 1.97830 -0.04016 0.00010 0.00056 0.00063 1.97893 A25 1.95805 -0.00517 0.00002 -0.01884 -0.01880 1.93925 A26 1.78450 0.01708 0.00003 0.01118 0.01118 1.79568 A27 1.87099 0.00623 -0.00012 -0.00717 -0.00728 1.86371 A28 1.96737 -0.00366 0.00046 0.01239 0.01285 1.98022 A29 2.20934 -0.05557 0.00039 -0.01416 -0.01378 2.19557 D1 0.00270 -0.00074 0.00001 -0.00303 -0.00303 -0.00033 D2 -3.12374 -0.00210 0.00001 -0.02013 -0.02014 3.13931 D3 3.13677 0.00040 -0.00001 0.00643 0.00642 -3.13999 D4 0.01033 -0.00097 -0.00001 -0.01067 -0.01069 -0.00036 D5 -0.00712 0.00063 -0.00005 -0.00502 -0.00507 -0.01219 D6 -3.13238 0.00046 -0.00003 -0.00649 -0.00651 -3.13889 D7 -3.14118 -0.00050 -0.00003 -0.01449 -0.01453 3.12747 D8 0.01674 -0.00067 -0.00001 -0.01596 -0.01597 0.00077 D9 0.00370 -0.00054 0.00008 0.00987 0.00996 0.01367 D10 -3.08697 -0.00360 0.00016 -0.00415 -0.00404 -3.09100 D11 3.13010 0.00083 0.00008 0.02702 0.02712 -3.12597 D12 0.03944 -0.00223 0.00016 0.01300 0.01311 0.05255 D13 -0.00569 0.00188 -0.00012 -0.00870 -0.00882 -0.01452 D14 3.12690 0.00060 -0.00017 -0.01648 -0.01662 3.11027 D15 3.08507 0.00556 -0.00020 0.00574 0.00548 3.09056 D16 -0.06552 0.00428 -0.00024 -0.00204 -0.00232 -0.06784 D17 -0.27283 -0.00042 0.00136 0.08096 0.08226 -0.19056 D18 1.75601 0.00469 0.00152 0.09233 0.09390 1.84990 D19 2.91972 -0.00368 0.00143 0.06669 0.06808 2.98780 D20 -1.33463 0.00143 0.00160 0.07807 0.07972 -1.25491 D21 0.00130 -0.00198 0.00008 0.00069 0.00075 0.00205 D22 3.12852 -0.00082 0.00007 0.01019 0.01025 3.13876 D23 -3.13131 -0.00046 0.00012 0.00848 0.00860 -3.12271 D24 -0.00409 0.00070 0.00011 0.01798 0.01809 0.01400 D25 -2.70923 0.00703 0.00011 -0.02254 -0.02244 -2.73167 D26 1.38866 -0.00160 0.00011 -0.00776 -0.00765 1.38101 D27 -0.70236 0.01106 0.00021 -0.00472 -0.00450 -0.70685 D28 0.42334 0.00568 0.00007 -0.03036 -0.03030 0.39304 D29 -1.76195 -0.00294 0.00006 -0.01558 -0.01552 -1.77747 D30 2.43022 0.00971 0.00016 -0.01254 -0.01236 2.41786 D31 0.00509 0.00073 0.00001 0.00618 0.00620 0.01129 D32 3.13037 0.00090 -0.00002 0.00763 0.00762 3.13799 D33 -3.12219 -0.00042 0.00002 -0.00326 -0.00325 -3.12543 D34 0.00309 -0.00025 0.00000 -0.00181 -0.00182 0.00127 D35 0.69051 -0.00780 -0.00163 -0.05427 -0.05591 0.63460 D36 2.79557 -0.00240 -0.00156 -0.04094 -0.04248 2.75309 D37 -1.42559 0.00232 -0.00157 -0.05986 -0.06144 -1.48704 D38 -1.97896 0.00321 0.00237 0.08343 0.08580 -1.89316 Item Value Threshold Converged? Maximum Force 0.055570 0.000450 NO RMS Force 0.009520 0.000300 NO Maximum Displacement 0.235062 0.001800 NO RMS Displacement 0.046468 0.001200 NO Predicted change in Energy=-9.989349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303791 -2.795933 0.304420 2 6 0 -1.942042 -2.802435 -0.006326 3 6 0 -1.285543 -1.598701 -0.301131 4 6 0 -1.997466 -0.384305 -0.266934 5 6 0 -3.364351 -0.388161 0.045052 6 6 0 -4.016374 -1.591660 0.323169 7 1 0 0.615199 -2.578403 -0.530042 8 1 0 -3.812048 -3.731712 0.534679 9 1 0 -1.392232 -3.742053 -0.017312 10 6 0 0.140596 -1.595996 -0.694233 11 6 0 -1.287962 0.912610 -0.542900 12 1 0 -3.919865 0.548050 0.075686 13 1 0 -5.077052 -1.591084 0.568383 14 16 0 1.089828 -0.280889 0.203228 15 1 0 -1.813059 1.780625 -0.094671 16 1 0 -1.150048 1.049759 -1.639270 17 1 0 0.193673 -1.398799 -1.780178 18 8 0 0.014301 0.985840 0.050267 19 8 0 1.242485 -0.748405 1.571118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.423506 1.402453 0.000000 4 C 2.801585 2.432764 1.408106 0.000000 5 C 2.422458 2.802556 2.430368 1.402043 0.000000 6 C 1.399429 2.424335 2.801292 2.425266 1.396744 7 H 4.012745 2.619914 2.150590 3.421887 4.578723 8 H 1.089507 2.157120 3.410504 3.891069 3.408739 9 H 2.157014 1.088712 2.164692 3.420978 3.891238 10 C 3.781660 2.503215 1.479327 2.494411 3.780219 11 C 4.305207 3.810156 2.522923 1.503842 2.519739 12 H 3.407945 3.891562 3.419091 2.163860 1.089048 13 H 2.160045 3.409685 3.889943 3.411439 2.157370 14 S 5.063554 3.948967 2.762860 3.124602 4.458278 15 H 4.829745 4.585725 3.426477 2.179588 2.670143 16 H 4.817249 4.258305 2.970407 2.158232 3.131724 17 H 4.304624 3.110952 2.101338 2.849596 4.124608 18 O 5.037473 4.263978 2.914263 2.454612 3.647355 19 O 5.144465 4.104702 3.258719 3.742765 4.866374 6 7 8 9 10 6 C 0.000000 7 H 4.811767 0.000000 8 H 2.160164 4.697261 0.000000 9 H 3.409727 2.376290 2.481997 0.000000 10 C 4.279664 1.103326 4.657778 2.722745 0.000000 11 C 3.803377 3.976098 5.394619 4.685403 2.890811 12 H 2.156135 5.541517 4.305654 4.980216 4.655862 13 H 1.088654 5.880736 2.486697 4.306693 5.368247 14 S 5.273122 2.457952 6.003868 4.264847 1.853641 15 H 4.049876 5.008703 5.897279 5.539228 3.946874 16 H 4.363954 4.184500 5.888529 5.064668 3.091744 17 H 4.710177 1.769742 5.181394 3.333711 1.104980 18 O 4.792111 3.660829 6.093513 4.933141 2.690002 19 O 5.470289 2.856091 5.960086 4.292642 2.657891 11 12 13 14 15 11 C 0.000000 12 H 2.728088 0.000000 13 H 4.675536 2.481476 0.000000 14 S 2.763157 5.079413 6.315091 0.000000 15 H 1.109092 2.446813 4.739379 3.572861 0.000000 16 H 1.113489 3.296161 5.221987 3.190998 1.832903 17 H 3.011430 4.914839 5.773496 2.446777 4.120272 18 O 1.432864 3.958531 5.729822 1.668760 1.997982 19 O 3.692047 5.528741 6.453847 1.453615 4.301999 16 17 18 19 16 H 0.000000 17 H 2.796584 0.000000 18 O 2.052883 3.011513 0.000000 19 O 4.389100 3.571302 2.613241 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 2.816237 -1.026254 -0.209726 2 6 0 1.567848 -1.475360 0.227075 3 6 0 0.528214 -0.557899 0.437557 4 6 0 0.740819 0.812245 0.192067 5 6 0 1.997735 1.253461 -0.245215 6 6 0 3.033872 0.337035 -0.438807 7 1 0 -0.866149 -2.109575 0.960134 8 1 0 3.622444 -1.740396 -0.374221 9 1 0 1.403613 -2.537363 0.401628 10 6 0 -0.779683 -1.009642 0.960758 11 6 0 -0.383184 1.793894 0.377873 12 1 0 2.167644 2.311515 -0.439322 13 1 0 4.007763 0.682248 -0.781635 14 16 0 -2.185448 -0.267549 0.007285 15 1 0 -0.235077 2.717521 -0.218000 16 1 0 -0.512770 2.030113 1.458274 17 1 0 -0.853050 -0.689147 2.015690 18 8 0 -1.646064 1.308394 -0.093852 19 8 0 -2.216237 -0.952021 -1.274724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086702 0.7563509 0.6224770 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 342.6187823864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006534 0.003884 -0.003455 Ang= 0.96 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) = -0.742698499670E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000568638 -0.000262168 -0.000082085 2 6 -0.002867000 -0.000879361 0.001073817 3 6 -0.001894637 0.001467861 0.001225828 4 6 -0.000459014 0.001414744 0.002739651 5 6 0.000967910 -0.000605342 0.000292345 6 6 -0.000097615 0.000398603 0.000375528 7 1 0.002193379 0.000759944 0.001055610 8 1 0.000060070 0.000137944 -0.000049704 9 1 -0.000059798 0.000215624 0.000156081 10 6 0.002483856 0.003226173 -0.002774122 11 6 0.000376533 -0.008095813 0.000080525 12 1 0.000039196 0.000016261 0.000077816 13 1 0.000048922 -0.000027453 -0.000298342 14 16 -0.004469034 -0.008073909 -0.003911331 15 1 0.001021091 0.000787887 -0.001175066 16 1 -0.000077286 0.001866232 0.002704608 17 1 0.004448346 0.000722136 -0.001343574 18 8 -0.000931264 0.006766604 -0.002119698 19 8 -0.001352291 0.000164033 0.001972113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008095813 RMS 0.002366385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029232096 RMS 0.005527074 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 23 25 26 DE= -1.42D-03 DEPred=-9.99D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.8993D-01 6.6762D-01 Trust test= 1.42D+00 RLast= 2.23D-01 DXMaxT set to 5.90D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00780 0.01697 0.01988 0.02082 Eigenvalues --- 0.02132 0.02157 0.02213 0.02289 0.02670 Eigenvalues --- 0.02976 0.05339 0.06213 0.08188 0.10208 Eigenvalues --- 0.11667 0.13107 0.14277 0.15988 0.15999 Eigenvalues --- 0.16008 0.16013 0.16847 0.19716 0.21349 Eigenvalues --- 0.22004 0.22517 0.23228 0.24238 0.24822 Eigenvalues --- 0.25974 0.28595 0.32386 0.33567 0.33665 Eigenvalues --- 0.33686 0.33708 0.33867 0.38872 0.39969 Eigenvalues --- 0.41202 0.41769 0.42671 0.44353 0.47723 Eigenvalues --- 0.48580 0.50096 0.59309 0.83765 1.66544 Eigenvalues --- 7.34082 RFO step: Lambda=-1.15690637D-03 EMin= 7.07396830D-03 Quartic linear search produced a step of 1.30584. Iteration 1 RMS(Cart)= 0.08890895 RMS(Int)= 0.00458721 Iteration 2 RMS(Cart)= 0.00516392 RMS(Int)= 0.00020492 Iteration 3 RMS(Cart)= 0.00002720 RMS(Int)= 0.00020449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 0.00057 0.00055 -0.00062 -0.00006 2.63945 R2 2.64454 0.00153 -0.00201 0.00104 -0.00100 2.64354 R3 2.05887 -0.00016 0.00066 -0.00060 0.00006 2.05893 R4 2.65025 0.00166 0.00065 -0.00037 0.00031 2.65056 R5 2.05737 -0.00022 -0.00012 -0.00049 -0.00062 2.05675 R6 2.66093 -0.00367 0.00493 -0.00057 0.00439 2.66533 R7 2.79552 0.00962 -0.00850 0.00453 -0.00397 2.79156 R8 2.64948 -0.00203 -0.00535 0.00288 -0.00247 2.64701 R9 2.84185 -0.00779 0.00180 -0.00376 -0.00196 2.83989 R10 2.63946 0.00005 0.00066 -0.00011 0.00053 2.63999 R11 2.05800 0.00000 -0.00102 0.00091 -0.00011 2.05789 R12 2.05726 -0.00011 0.00105 -0.00050 0.00055 2.05781 R13 2.08498 0.00042 -0.00593 -0.00027 -0.00620 2.07878 R14 2.08811 0.00166 0.00061 0.00470 0.00530 2.09341 R15 2.09588 -0.00034 -0.00658 0.00160 -0.00498 2.09090 R16 2.10419 -0.00244 -0.00276 -0.00058 -0.00333 2.10086 R17 2.70772 -0.00788 0.01792 -0.00337 0.01455 2.72227 R18 3.15350 0.00207 -0.00710 0.00709 -0.00001 3.15349 R19 2.74693 0.00166 -0.01469 0.00953 -0.00516 2.74177 A1 2.09834 0.00070 -0.00124 0.00063 -0.00064 2.09771 A2 2.09189 -0.00034 0.00126 -0.00070 0.00055 2.09244 A3 2.09295 -0.00036 0.00000 0.00007 0.00006 2.09301 A4 2.09340 -0.00096 -0.00028 0.00089 0.00058 2.09398 A5 2.09279 0.00050 0.00045 0.00081 0.00115 2.09394 A6 2.09699 0.00046 -0.00004 -0.00169 -0.00185 2.09514 A7 2.09261 -0.00189 0.00060 -0.00098 -0.00061 2.09200 A8 2.10448 0.00840 0.01020 0.00653 0.01639 2.12086 A9 2.08551 -0.00646 -0.01010 -0.00476 -0.01521 2.07030 A10 2.08972 0.00487 -0.00236 0.00053 -0.00184 2.08788 A11 2.09529 -0.01724 -0.00290 -0.00016 -0.00313 2.09216 A12 2.09806 0.01235 0.00515 -0.00043 0.00466 2.10272 A13 2.09646 -0.00254 0.00191 -0.00023 0.00163 2.09809 A14 2.09578 0.00125 -0.00240 0.00130 -0.00112 2.09466 A15 2.09094 0.00129 0.00059 -0.00108 -0.00051 2.09043 A16 2.09569 -0.00019 0.00123 -0.00103 0.00016 2.09584 A17 2.09391 0.00010 -0.00140 0.00109 -0.00029 2.09363 A18 2.09349 0.00009 0.00019 -0.00005 0.00017 2.09366 A19 1.95360 0.00281 0.01709 0.00870 0.02526 1.97885 A20 1.88366 0.00804 0.01147 0.02427 0.03517 1.91883 A21 1.85927 -0.00205 -0.00097 -0.00053 -0.00254 1.85673 A22 1.95780 0.00816 0.00647 0.00216 0.00853 1.96632 A23 1.92340 0.00457 0.01060 0.01134 0.02193 1.94534 A24 1.97893 -0.02246 0.00082 0.01082 0.01146 1.99040 A25 1.93925 -0.00304 -0.02455 -0.01201 -0.03656 1.90268 A26 1.79568 0.00798 0.01459 -0.01159 0.00281 1.79849 A27 1.86371 0.00440 -0.00951 -0.00275 -0.01244 1.85128 A28 1.98022 -0.00442 0.01678 -0.00998 0.00680 1.98702 A29 2.19557 -0.02923 -0.01799 0.00173 -0.01626 2.17931 D1 -0.00033 -0.00039 -0.00396 -0.00444 -0.00848 -0.00881 D2 3.13931 -0.00072 -0.02630 0.00337 -0.02310 3.11621 D3 -3.13999 -0.00003 0.00838 -0.01088 -0.00250 3.14069 D4 -0.00036 -0.00036 -0.01396 -0.00308 -0.01712 -0.01748 D5 -0.01219 0.00019 -0.00663 -0.00361 -0.01021 -0.02240 D6 -3.13889 0.00016 -0.00850 -0.00500 -0.01345 3.13084 D7 3.12747 -0.00017 -0.01898 0.00283 -0.01619 3.11128 D8 0.00077 -0.00019 -0.02085 0.00145 -0.01943 -0.01866 D9 0.01367 0.00002 0.01301 0.01236 0.02542 0.03908 D10 -3.09100 -0.00146 -0.00527 -0.01253 -0.01821 -3.10921 D11 -3.12597 0.00035 0.03541 0.00453 0.04004 -3.08593 D12 0.05255 -0.00114 0.01712 -0.02036 -0.00359 0.04896 D13 -0.01452 0.00048 -0.01152 -0.01225 -0.02371 -0.03823 D14 3.11027 -0.00004 -0.02171 -0.01679 -0.03833 3.07194 D15 3.09056 0.00227 0.00716 0.01261 0.01932 3.10987 D16 -0.06784 0.00175 -0.00303 0.00807 0.00470 -0.06314 D17 -0.19056 -0.00174 0.10742 0.02869 0.13571 -0.05486 D18 1.84990 0.00231 0.12262 0.04792 0.17095 2.02085 D19 2.98780 -0.00332 0.08890 0.00382 0.09231 3.08011 D20 -1.25491 0.00073 0.10410 0.02305 0.12755 -1.12737 D21 0.00205 -0.00068 0.00098 0.00423 0.00513 0.00718 D22 3.13876 -0.00040 0.01338 0.00072 0.01408 -3.13034 D23 -3.12271 0.00013 0.01123 0.00879 0.01992 -3.10279 D24 0.01400 0.00041 0.02362 0.00528 0.02886 0.04286 D25 -2.73167 0.00344 -0.02930 0.00337 -0.02602 -2.75769 D26 1.38101 -0.00193 -0.00999 0.00897 -0.00093 1.38008 D27 -0.70685 0.00425 -0.00587 -0.00277 -0.00867 -0.71553 D28 0.39304 0.00284 -0.03957 -0.00119 -0.04083 0.35221 D29 -1.77747 -0.00253 -0.02026 0.00441 -0.01574 -1.79321 D30 2.41786 0.00366 -0.01614 -0.00733 -0.02348 2.39437 D31 0.01129 0.00035 0.00809 0.00369 0.01184 0.02313 D32 3.13799 0.00038 0.00995 0.00508 0.01508 -3.13011 D33 -3.12543 0.00007 -0.00424 0.00718 0.00292 -3.12252 D34 0.00127 0.00010 -0.00238 0.00857 0.00616 0.00742 D35 0.63460 -0.00564 -0.07301 -0.06036 -0.13347 0.50113 D36 2.75309 -0.00253 -0.05547 -0.05948 -0.11496 2.63813 D37 -1.48704 -0.00049 -0.08023 -0.07937 -0.15949 -1.64652 D38 -1.89316 0.00158 0.11204 0.09421 0.20624 -1.68692 Item Value Threshold Converged? Maximum Force 0.029232 0.000450 NO RMS Force 0.005527 0.000300 NO Maximum Displacement 0.523364 0.001800 NO RMS Displacement 0.088876 0.001200 NO Predicted change in Energy=-9.084013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281263 -2.794365 0.345344 2 6 0 -1.927460 -2.807817 0.001964 3 6 0 -1.279804 -1.612187 -0.342053 4 6 0 -1.985902 -0.392155 -0.294501 5 6 0 -3.343058 -0.390616 0.052174 6 6 0 -3.991947 -1.589500 0.357609 7 1 0 0.622607 -2.579766 -0.697894 8 1 0 -3.783131 -3.724086 0.611514 9 1 0 -1.372063 -3.743715 0.016504 10 6 0 0.139929 -1.592632 -0.749702 11 6 0 -1.269582 0.898677 -0.575692 12 1 0 -3.896959 0.546551 0.080634 13 1 0 -5.049743 -1.584751 0.616153 14 16 0 1.035968 -0.328599 0.311236 15 1 0 -1.787980 1.776397 -0.145434 16 1 0 -1.132331 1.058224 -1.667314 17 1 0 0.226271 -1.257451 -1.802028 18 8 0 0.045166 0.979384 0.007525 19 8 0 0.965533 -0.813243 1.676968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.424024 1.402618 0.000000 4 C 2.803207 2.434488 1.410430 0.000000 5 C 2.422349 2.801660 2.429952 1.400735 0.000000 6 C 1.398900 2.423404 2.801028 2.425509 1.397022 7 H 4.046554 2.654176 2.163793 3.428219 4.591457 8 H 1.089541 2.157455 3.411165 3.892641 3.408599 9 H 2.157416 1.088385 2.163443 3.421473 3.889649 10 C 3.787855 2.513121 1.477228 2.483447 3.770815 11 C 4.305081 3.808489 2.521732 1.502807 2.521070 12 H 3.407473 3.890617 3.418818 2.161951 1.088990 13 H 2.159636 3.409072 3.889903 3.411553 2.157962 14 S 4.971886 3.876091 2.727120 3.082638 4.387121 15 H 4.833490 4.588704 3.432114 2.182662 2.674559 16 H 4.848829 4.285440 2.984822 2.171819 3.153267 17 H 4.390456 3.208829 2.127352 2.813376 4.114557 18 O 5.041868 4.270150 2.931551 2.469328 3.654991 19 O 4.871688 3.892734 3.123507 3.574210 4.624125 6 7 8 9 10 6 C 0.000000 7 H 4.836199 0.000000 8 H 2.159752 4.736511 0.000000 9 H 3.408928 2.417406 2.483479 0.000000 10 C 4.277680 1.100044 4.667591 2.738677 0.000000 11 C 3.804385 3.961676 5.394193 4.681133 2.867685 12 H 2.156027 5.550355 4.305013 4.978514 4.643493 13 H 1.088945 5.906973 2.486179 4.306511 5.366406 14 S 5.183816 2.501392 5.902814 4.189093 1.877832 15 H 4.054601 5.009222 5.899908 5.538128 3.928400 16 H 4.391828 4.153860 5.923705 5.094245 3.080210 17 H 4.750542 1.767685 5.290064 3.470337 1.107787 18 O 4.797917 3.674044 6.094530 4.931155 2.682841 19 O 5.188438 2.979626 5.670803 4.099898 2.679140 11 12 13 14 15 11 C 0.000000 12 H 2.730909 0.000000 13 H 4.677341 2.481560 0.000000 14 S 2.758334 5.015260 6.221476 0.000000 15 H 1.106459 2.451820 4.745148 3.551653 0.000000 16 H 1.111725 3.310634 5.248395 3.246453 1.806036 17 H 2.896613 4.878511 5.813007 2.446275 4.000719 18 O 1.440562 3.966490 5.736141 1.668756 2.004758 19 O 3.605674 5.295390 6.156631 1.450884 4.196335 16 17 18 19 16 H 0.000000 17 H 2.688177 0.000000 18 O 2.048854 2.882831 0.000000 19 O 4.368941 3.584305 2.616797 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 2.780746 -0.999081 -0.199475 2 6 0 1.549703 -1.449391 0.282840 3 6 0 0.511462 -0.535489 0.515597 4 6 0 0.697998 0.830302 0.217046 5 6 0 1.936527 1.270389 -0.267131 6 6 0 2.978792 0.360697 -0.461589 7 1 0 -0.863194 -2.056906 1.206691 8 1 0 3.586523 -1.710140 -0.378967 9 1 0 1.391734 -2.511053 0.463120 10 6 0 -0.790300 -0.968689 1.063280 11 6 0 -0.442560 1.794952 0.381385 12 1 0 2.090794 2.325161 -0.489739 13 1 0 3.943276 0.708986 -0.828012 14 16 0 -2.144028 -0.328670 -0.069879 15 1 0 -0.315652 2.712299 -0.224108 16 1 0 -0.583411 2.080576 1.446520 17 1 0 -0.952563 -0.510770 2.058856 18 8 0 -1.712883 1.283422 -0.065644 19 8 0 -1.953024 -0.983618 -1.350357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522221 0.7824383 0.6476422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7025494998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.007447 0.008465 -0.009966 Ang= 1.72 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) = -0.752298704924E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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 0.000747599 -0.000353379 0.000141746 2 6 -0.001438945 -0.000333925 0.000615579 3 6 -0.001797841 0.001177255 0.001193355 4 6 0.001581727 0.001329928 0.002405994 5 6 -0.000107215 -0.000069237 -0.000612683 6 6 -0.000521380 0.000585293 -0.000106067 7 1 0.001595187 0.001456983 0.002530267 8 1 0.000086537 0.000107895 -0.000214141 9 1 -0.000166672 -0.000049828 -0.000675827 10 6 0.006106988 0.008796381 0.000010528 11 6 0.001289583 -0.004173960 -0.000042312 12 1 -0.000010569 0.000126303 0.000499751 13 1 0.000299944 0.000097643 0.000052404 14 16 -0.006434284 -0.009823035 -0.009285767 15 1 -0.000076467 0.000892503 0.000991173 16 1 0.000472937 -0.000587162 0.001585010 17 1 0.002189719 -0.000784403 0.000592827 18 8 -0.002990141 0.002411820 -0.003207989 19 8 -0.000826708 -0.000807075 0.003526150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823035 RMS 0.002777397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043236086 RMS 0.008781208 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 DE= -9.60D-04 DEPred=-9.08D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 9.9214D-01 1.3031D+00 Trust test= 1.06D+00 RLast= 4.34D-01 DXMaxT set to 9.92D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01114 0.01716 0.01991 0.02088 Eigenvalues --- 0.02133 0.02157 0.02221 0.02289 0.02617 Eigenvalues --- 0.03014 0.05297 0.06171 0.07960 0.10034 Eigenvalues --- 0.11657 0.13205 0.13460 0.15979 0.15995 Eigenvalues --- 0.15999 0.16011 0.16156 0.18512 0.21217 Eigenvalues --- 0.22001 0.22417 0.23353 0.23975 0.24867 Eigenvalues --- 0.25473 0.28383 0.32744 0.33583 0.33668 Eigenvalues --- 0.33686 0.33701 0.33900 0.38850 0.39971 Eigenvalues --- 0.41335 0.41848 0.42549 0.44414 0.48453 Eigenvalues --- 0.48553 0.50176 0.59535 0.78730 1.76371 Eigenvalues --- 6.47825 RFO step: Lambda=-2.06737946D-03 EMin= 7.61754343D-03 Quartic linear search produced a step of -0.16808. Iteration 1 RMS(Cart)= 0.02458816 RMS(Int)= 0.00051022 Iteration 2 RMS(Cart)= 0.00069078 RMS(Int)= 0.00002665 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00153 0.00001 -0.00231 -0.00230 2.63715 R2 2.64354 0.00328 0.00017 0.00014 0.00030 2.64384 R3 2.05893 -0.00018 -0.00001 -0.00043 -0.00044 2.05850 R4 2.65056 -0.00004 -0.00005 0.00299 0.00295 2.65351 R5 2.05675 -0.00005 0.00010 -0.00029 -0.00019 2.05656 R6 2.66533 -0.00845 -0.00074 -0.00096 -0.00168 2.66365 R7 2.79156 0.00877 0.00067 0.00573 0.00640 2.79795 R8 2.64701 -0.00205 0.00042 -0.00193 -0.00152 2.64549 R9 2.83989 -0.01326 0.00033 -0.00938 -0.00905 2.83084 R10 2.63999 0.00046 -0.00009 -0.00149 -0.00159 2.63840 R11 2.05789 0.00013 0.00002 0.00017 0.00019 2.05808 R12 2.05781 -0.00028 -0.00009 -0.00047 -0.00056 2.05725 R13 2.07878 -0.00049 0.00104 0.00244 0.00349 2.08227 R14 2.09341 -0.00063 -0.00089 0.00475 0.00386 2.09727 R15 2.09090 0.00113 0.00084 0.00189 0.00273 2.09363 R16 2.10086 -0.00158 0.00056 -0.00608 -0.00552 2.09534 R17 2.72227 -0.01345 -0.00244 -0.00256 -0.00501 2.71726 R18 3.15349 0.00297 0.00000 0.02657 0.02657 3.18006 R19 2.74177 0.00363 0.00087 0.00446 0.00533 2.74711 A1 2.09771 0.00116 0.00011 -0.00082 -0.00071 2.09699 A2 2.09244 -0.00063 -0.00009 0.00062 0.00052 2.09296 A3 2.09301 -0.00053 -0.00001 0.00018 0.00016 2.09318 A4 2.09398 -0.00256 -0.00010 0.00258 0.00251 2.09650 A5 2.09394 0.00127 -0.00019 -0.00026 -0.00046 2.09348 A6 2.09514 0.00127 0.00031 -0.00239 -0.00209 2.09306 A7 2.09200 -0.00082 0.00010 -0.00352 -0.00345 2.08855 A8 2.12086 0.01247 -0.00275 0.00310 0.00025 2.12111 A9 2.07030 -0.01167 0.00256 0.00022 0.00268 2.07298 A10 2.08788 0.00770 0.00031 0.00073 0.00107 2.08895 A11 2.09216 -0.02834 0.00053 0.00012 0.00063 2.09279 A12 2.10272 0.02059 -0.00078 -0.00104 -0.00184 2.10088 A13 2.09809 -0.00513 -0.00027 0.00211 0.00184 2.09993 A14 2.09466 0.00265 0.00019 -0.00173 -0.00155 2.09311 A15 2.09043 0.00248 0.00009 -0.00037 -0.00029 2.09014 A16 2.09584 -0.00029 -0.00003 -0.00133 -0.00136 2.09448 A17 2.09363 0.00023 0.00005 0.00054 0.00059 2.09422 A18 2.09366 0.00007 -0.00003 0.00083 0.00080 2.09446 A19 1.97885 0.00194 -0.00425 0.00442 0.00020 1.97905 A20 1.91883 0.00432 -0.00591 0.03613 0.03023 1.94907 A21 1.85673 -0.00083 0.00043 -0.00897 -0.00851 1.84822 A22 1.96632 0.00955 -0.00143 0.00562 0.00420 1.97052 A23 1.94534 0.00755 -0.00369 0.01490 0.01117 1.95651 A24 1.99040 -0.03745 -0.00193 0.00670 0.00474 1.99514 A25 1.90268 -0.00209 0.00615 -0.02824 -0.02208 1.88060 A26 1.79849 0.01791 -0.00047 -0.00295 -0.00340 1.79508 A27 1.85128 0.00543 0.00209 0.00076 0.00279 1.85407 A28 1.98702 -0.00205 -0.00114 -0.03807 -0.03921 1.94781 A29 2.17931 -0.04324 0.00273 -0.04202 -0.03929 2.14002 D1 -0.00881 -0.00099 0.00143 -0.00613 -0.00469 -0.01350 D2 3.11621 -0.00180 0.00388 -0.01102 -0.00711 3.10910 D3 3.14069 0.00011 0.00042 -0.00155 -0.00113 3.13956 D4 -0.01748 -0.00070 0.00288 -0.00644 -0.00355 -0.02102 D5 -0.02240 0.00090 0.00172 -0.00025 0.00146 -0.02094 D6 3.13084 0.00103 0.00226 -0.00349 -0.00124 3.12960 D7 3.11128 -0.00021 0.00272 -0.00484 -0.00211 3.10917 D8 -0.01866 -0.00008 0.00327 -0.00807 -0.00480 -0.02346 D9 0.03908 -0.00074 -0.00427 0.00838 0.00409 0.04317 D10 -3.10921 -0.00458 0.00306 -0.02788 -0.02473 -3.13395 D11 -3.08593 0.00006 -0.00673 0.01325 0.00649 -3.07943 D12 0.04896 -0.00378 0.00060 -0.02301 -0.02233 0.02663 D13 -0.03823 0.00236 0.00399 -0.00430 -0.00031 -0.03854 D14 3.07194 0.00071 0.00644 -0.01132 -0.00490 3.06704 D15 3.10987 0.00600 -0.00325 0.03091 0.02773 3.13760 D16 -0.06314 0.00435 -0.00079 0.02388 0.02314 -0.04001 D17 -0.05486 -0.00140 -0.02281 -0.00583 -0.02860 -0.08345 D18 2.02085 0.00182 -0.02873 0.01076 -0.01796 2.00289 D19 3.08011 -0.00515 -0.01552 -0.04166 -0.05719 3.02292 D20 -1.12737 -0.00194 -0.02144 -0.02508 -0.04656 -1.17392 D21 0.00718 -0.00252 -0.00086 -0.00198 -0.00283 0.00435 D22 -3.13034 -0.00170 -0.00237 -0.00197 -0.00433 -3.13467 D23 -3.10279 0.00004 -0.00335 0.00507 0.00174 -3.10106 D24 0.04286 0.00086 -0.00485 0.00508 0.00024 0.04310 D25 -2.75769 0.00914 0.00437 -0.02241 -0.01804 -2.77573 D26 1.38008 -0.00085 0.00016 -0.00072 -0.00054 1.37954 D27 -0.71553 0.01312 0.00146 -0.01756 -0.01612 -0.73165 D28 0.35221 0.00723 0.00686 -0.02946 -0.02261 0.32960 D29 -1.79321 -0.00276 0.00265 -0.00778 -0.00511 -1.79832 D30 2.39437 0.01121 0.00395 -0.02462 -0.02069 2.37368 D31 0.02313 0.00089 -0.00199 0.00435 0.00235 0.02547 D32 -3.13011 0.00076 -0.00253 0.00758 0.00504 -3.12507 D33 -3.12252 0.00008 -0.00049 0.00433 0.00384 -3.11868 D34 0.00742 -0.00005 -0.00103 0.00756 0.00654 0.01396 D35 0.50113 -0.00367 0.02243 0.00018 0.02264 0.52377 D36 2.63813 -0.00073 0.01932 0.00883 0.02815 2.66629 D37 -1.64652 0.00660 0.02681 -0.02347 0.00332 -1.64320 D38 -1.68692 0.00051 -0.03466 0.00314 -0.03153 -1.71844 Item Value Threshold Converged? Maximum Force 0.043236 0.000450 NO RMS Force 0.008781 0.000300 NO Maximum Displacement 0.101636 0.001800 NO RMS Displacement 0.024528 0.001200 NO Predicted change in Energy=-1.107374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279942 -2.792776 0.342956 2 6 0 -1.929799 -2.805757 -0.009766 3 6 0 -1.280892 -1.610122 -0.357753 4 6 0 -1.985815 -0.390956 -0.298401 5 6 0 -3.338553 -0.389040 0.062020 6 6 0 -3.988355 -1.586566 0.366998 7 1 0 0.641744 -2.569343 -0.649566 8 1 0 -3.780543 -3.722513 0.610502 9 1 0 -1.374204 -3.741460 0.001936 10 6 0 0.147705 -1.589167 -0.746200 11 6 0 -1.273970 0.897682 -0.575433 12 1 0 -3.888636 0.550036 0.102839 13 1 0 -5.044323 -1.580862 0.631678 14 16 0 1.007841 -0.357740 0.276095 15 1 0 -1.796785 1.778480 -0.153169 16 1 0 -1.137952 1.073963 -1.661653 17 1 0 0.280054 -1.285173 -1.805347 18 8 0 0.034523 0.989709 0.013606 19 8 0 0.922149 -0.820046 1.651665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395517 0.000000 3 C 2.426081 1.404179 0.000000 4 C 2.802649 2.432635 1.409541 0.000000 5 C 2.420807 2.798261 2.429243 1.399931 0.000000 6 C 1.399059 2.421988 2.802887 2.425367 1.396182 7 H 4.051500 2.660464 2.168361 3.431145 4.593783 8 H 1.089309 2.156486 3.412913 3.891841 3.407086 9 H 2.155953 1.088284 2.163489 3.419086 3.886000 10 C 3.792584 2.517627 1.480614 2.487597 3.774589 11 C 4.299632 3.803360 2.517242 1.498017 2.514856 12 H 3.406252 3.887295 3.417419 2.160367 1.089091 13 H 2.159892 3.407649 3.891432 3.411069 2.157452 14 S 4.931425 3.834609 2.684869 3.048463 4.351775 15 H 4.831384 4.588408 3.433748 2.182493 2.668613 16 H 4.853684 4.290452 2.987457 2.173319 3.155007 17 H 4.422855 3.227962 2.153525 2.864380 4.169464 18 O 5.039974 4.273718 2.937233 2.466850 3.644301 19 O 4.823064 3.851883 3.084699 3.527482 4.567966 6 7 8 9 10 6 C 0.000000 7 H 4.841185 0.000000 8 H 2.159803 4.740697 0.000000 9 H 3.407436 2.421232 2.482172 0.000000 10 C 4.283247 1.101888 4.671503 2.740124 0.000000 11 C 3.798361 3.961782 5.388465 4.676007 2.869623 12 H 2.155178 5.551665 4.303961 4.974885 4.646407 13 H 1.088649 5.911856 2.486816 4.305174 5.371756 14 S 5.145896 2.425296 5.861924 4.147151 1.816957 15 H 4.049332 5.009631 5.897408 5.538264 3.933672 16 H 4.395297 4.179153 5.928926 5.100161 3.095680 17 H 4.798878 1.765146 5.316522 3.469321 1.109829 18 O 4.790159 3.670881 6.092294 4.936457 2.690858 19 O 5.133319 2.904192 5.623491 4.065649 2.634590 11 12 13 14 15 11 C 0.000000 12 H 2.723488 0.000000 13 H 4.670745 2.481131 0.000000 14 S 2.740045 4.982927 6.184752 0.000000 15 H 1.107903 2.439356 4.737897 3.551568 0.000000 16 H 1.108806 3.309712 5.250447 3.226310 1.790511 17 H 2.948310 4.938334 5.863063 2.392113 4.053261 18 O 1.437912 3.948728 5.725777 1.682815 2.000915 19 O 3.568402 5.236376 6.100655 1.453706 4.171614 16 17 18 19 16 H 0.000000 17 H 2.756250 0.000000 18 O 2.046531 2.923005 0.000000 19 O 4.336976 3.546767 2.597370 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 2.772550 -0.991857 -0.193751 2 6 0 1.541993 -1.446181 0.282470 3 6 0 0.499336 -0.536420 0.521051 4 6 0 0.684743 0.829746 0.227757 5 6 0 1.921643 1.273654 -0.254769 6 6 0 2.967332 0.369528 -0.450767 7 1 0 -0.902267 -2.077969 1.121821 8 1 0 3.579743 -1.700277 -0.375890 9 1 0 1.384252 -2.509465 0.452490 10 6 0 -0.815401 -0.982934 1.035161 11 6 0 -0.453919 1.789626 0.389420 12 1 0 2.071193 2.329391 -0.476520 13 1 0 3.931849 0.722624 -0.811580 14 16 0 -2.114207 -0.342779 -0.062399 15 1 0 -0.320565 2.719598 -0.197792 16 1 0 -0.609182 2.078057 1.448737 17 1 0 -1.016812 -0.580798 2.049775 18 8 0 -1.718477 1.292736 -0.081304 19 8 0 -1.906594 -0.958696 -1.362708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551205 0.7937372 0.6548710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3969448771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003939 0.002666 -0.001370 Ang= -0.57 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) = -0.756792223413E-01 A.U. after 17 cycles NFock= 16 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 0.000079971 -0.000177054 0.000365858 2 6 0.000755254 0.000292418 -0.000552516 3 6 -0.003033123 -0.001073492 0.000927258 4 6 0.001844047 -0.000602926 0.002080055 5 6 -0.001374787 0.000355113 -0.000670501 6 6 -0.000676900 0.000093380 -0.000370441 7 1 -0.000017496 -0.001615115 0.000778411 8 1 -0.000000384 -0.000030502 -0.000207634 9 1 -0.000138696 -0.000212816 -0.000806598 10 6 -0.000526023 0.000101604 -0.007985336 11 6 0.001517181 0.002088700 -0.000290488 12 1 -0.000137293 0.000215947 0.000462251 13 1 0.000163051 0.000096614 0.000288875 14 16 0.006003962 0.006594358 0.004619492 15 1 -0.000616371 0.000492746 0.001643066 16 1 0.000576730 -0.001575077 -0.000374437 17 1 -0.001396414 -0.001909984 -0.000371095 18 8 -0.002729591 -0.002265216 -0.004042118 19 8 -0.000293118 -0.000868700 0.004505898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985336 RMS 0.002142421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035400070 RMS 0.005901624 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 DE= -4.49D-04 DEPred=-1.11D-03 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.38D-01 DXMaxT set to 9.92D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.01018 0.01672 0.01994 0.02095 Eigenvalues --- 0.02136 0.02158 0.02226 0.02285 0.02635 Eigenvalues --- 0.02976 0.05209 0.06372 0.08022 0.09525 Eigenvalues --- 0.12264 0.13202 0.14428 0.15982 0.15999 Eigenvalues --- 0.16001 0.16009 0.16166 0.18911 0.21581 Eigenvalues --- 0.22000 0.22393 0.23274 0.24224 0.24865 Eigenvalues --- 0.25886 0.28405 0.32929 0.33622 0.33679 Eigenvalues --- 0.33688 0.33773 0.33907 0.38841 0.40011 Eigenvalues --- 0.41333 0.41878 0.43081 0.44692 0.48494 Eigenvalues --- 0.48562 0.50310 0.59667 0.76316 1.91286 Eigenvalues --- 8.22484 RFO step: Lambda=-4.29968140D-04 EMin= 7.38044350D-03 Quartic linear search produced a step of -0.36682. Iteration 1 RMS(Cart)= 0.02386214 RMS(Int)= 0.00030354 Iteration 2 RMS(Cart)= 0.00048484 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00034 0.00085 -0.00006 0.00078 2.63793 R2 2.64384 -0.00056 -0.00011 0.00032 0.00021 2.64404 R3 2.05850 -0.00002 0.00016 -0.00019 -0.00003 2.05847 R4 2.65351 -0.00028 -0.00108 0.00026 -0.00083 2.65268 R5 2.05656 0.00010 0.00007 0.00004 0.00011 2.05667 R6 2.66365 0.00280 0.00062 0.00092 0.00154 2.66519 R7 2.79795 0.00007 -0.00235 0.00351 0.00117 2.79912 R8 2.64549 0.00219 0.00056 0.00001 0.00057 2.64606 R9 2.83084 0.00484 0.00332 -0.00025 0.00307 2.83392 R10 2.63840 -0.00023 0.00058 -0.00026 0.00033 2.63873 R11 2.05808 0.00027 -0.00007 0.00021 0.00014 2.05822 R12 2.05725 -0.00009 0.00020 -0.00032 -0.00012 2.05713 R13 2.08227 0.00150 -0.00128 0.00215 0.00087 2.08314 R14 2.09727 -0.00034 -0.00142 -0.00227 -0.00369 2.09358 R15 2.09363 0.00131 -0.00100 0.00334 0.00234 2.09598 R16 2.09534 0.00019 0.00202 -0.00369 -0.00167 2.09367 R17 2.71726 0.00502 0.00184 0.00022 0.00206 2.71932 R18 3.18006 0.00014 -0.00975 -0.00342 -0.01316 3.16690 R19 2.74711 0.00456 -0.00196 0.00396 0.00201 2.74911 A1 2.09699 -0.00020 0.00026 0.00055 0.00081 2.09780 A2 2.09296 0.00005 -0.00019 -0.00046 -0.00065 2.09231 A3 2.09318 0.00016 -0.00006 -0.00011 -0.00016 2.09301 A4 2.09650 0.00100 -0.00092 0.00071 -0.00022 2.09627 A5 2.09348 -0.00044 0.00017 -0.00006 0.00012 2.09360 A6 2.09306 -0.00054 0.00077 -0.00061 0.00016 2.09322 A7 2.08855 0.00032 0.00126 -0.00178 -0.00049 2.08807 A8 2.12111 -0.00466 -0.00009 0.00234 0.00228 2.12340 A9 2.07298 0.00445 -0.00098 -0.00110 -0.00205 2.07094 A10 2.08895 -0.00269 -0.00039 0.00151 0.00108 2.09003 A11 2.09279 0.01210 -0.00023 -0.00185 -0.00213 2.09066 A12 2.10088 -0.00934 0.00067 0.00082 0.00145 2.10234 A13 2.09993 0.00165 -0.00068 -0.00029 -0.00095 2.09898 A14 2.09311 -0.00069 0.00057 0.00026 0.00082 2.09393 A15 2.09014 -0.00096 0.00011 0.00004 0.00014 2.09028 A16 2.09448 -0.00014 0.00050 -0.00049 0.00002 2.09449 A17 2.09422 0.00013 -0.00021 0.00040 0.00018 2.09439 A18 2.09446 0.00001 -0.00029 0.00011 -0.00019 2.09427 A19 1.97905 -0.00160 -0.00007 -0.00230 -0.00235 1.97670 A20 1.94907 -0.00229 -0.01109 0.01078 -0.00029 1.94878 A21 1.84822 0.00056 0.00312 0.00189 0.00505 1.85328 A22 1.97052 -0.00343 -0.00154 0.00276 0.00119 1.97171 A23 1.95651 -0.00757 -0.00410 0.00317 -0.00095 1.95556 A24 1.99514 0.02166 -0.00174 -0.00477 -0.00651 1.98863 A25 1.88060 0.00282 0.00810 0.00641 0.01449 1.89509 A26 1.79508 -0.01378 0.00125 -0.00533 -0.00409 1.79099 A27 1.85407 -0.00045 -0.00102 -0.00258 -0.00359 1.85047 A28 1.94781 -0.00133 0.01438 -0.00950 0.00489 1.95270 A29 2.14002 0.03540 0.01441 -0.00476 0.00965 2.14967 D1 -0.01350 0.00098 0.00172 -0.00181 -0.00009 -0.01359 D2 3.10910 0.00256 0.00261 0.00087 0.00348 3.11258 D3 3.13956 -0.00040 0.00041 -0.00016 0.00026 3.13982 D4 -0.02102 0.00119 0.00130 0.00252 0.00382 -0.01720 D5 -0.02094 -0.00083 -0.00053 0.00461 0.00408 -0.01687 D6 3.12960 -0.00077 0.00045 0.00240 0.00285 3.13246 D7 3.10917 0.00055 0.00077 0.00296 0.00373 3.11291 D8 -0.02346 0.00060 0.00176 0.00075 0.00251 -0.02095 D9 0.04317 0.00073 -0.00150 -0.00336 -0.00486 0.03831 D10 -3.13395 0.00469 0.00907 -0.02156 -0.01251 3.13673 D11 -3.07943 -0.00086 -0.00238 -0.00605 -0.00842 -3.08785 D12 0.02663 0.00310 0.00819 -0.02425 -0.01607 0.01056 D13 -0.03854 -0.00251 0.00011 0.00565 0.00576 -0.03278 D14 3.06704 -0.00036 0.00180 0.02095 0.02274 3.08978 D15 3.13760 -0.00618 -0.01017 0.02328 0.01310 -3.13249 D16 -0.04001 -0.00403 -0.00849 0.03858 0.03007 -0.00993 D17 -0.08345 -0.00206 0.01049 -0.00681 0.00369 -0.07976 D18 2.00289 -0.00411 0.00659 0.00181 0.00838 2.01127 D19 3.02292 0.00178 0.02098 -0.02487 -0.00386 3.01906 D20 -1.17392 -0.00026 0.01708 -0.01624 0.00082 -1.17310 D21 0.00435 0.00269 0.00104 -0.00283 -0.00179 0.00256 D22 -3.13467 0.00127 0.00159 -0.00480 -0.00321 -3.13788 D23 -3.10106 0.00008 -0.00064 -0.01815 -0.01881 -3.11987 D24 0.04310 -0.00134 -0.00009 -0.02012 -0.02022 0.02288 D25 -2.77573 -0.00779 0.00662 -0.02479 -0.01816 -2.79389 D26 1.37954 -0.00327 0.00020 -0.03765 -0.03746 1.34208 D27 -0.73165 -0.01296 0.00591 -0.03312 -0.02719 -0.75884 D28 0.32960 -0.00549 0.00829 -0.00937 -0.00107 0.32853 D29 -1.79832 -0.00096 0.00187 -0.02222 -0.02037 -1.81869 D30 2.37368 -0.01066 0.00759 -0.01769 -0.01010 2.36358 D31 0.02547 -0.00103 -0.00086 -0.00228 -0.00314 0.02233 D32 -3.12507 -0.00108 -0.00185 -0.00007 -0.00192 -3.12699 D33 -3.11868 0.00038 -0.00141 -0.00032 -0.00173 -3.12041 D34 0.01396 0.00033 -0.00240 0.00189 -0.00051 0.01345 D35 0.52377 -0.00340 -0.00831 -0.01172 -0.02003 0.50374 D36 2.66629 -0.00489 -0.01033 -0.01464 -0.02495 2.64134 D37 -1.64320 -0.00764 -0.00122 -0.01072 -0.01195 -1.65516 D38 -1.71844 -0.00096 0.01156 0.03909 0.05066 -1.66779 Item Value Threshold Converged? Maximum Force 0.035400 0.000450 NO RMS Force 0.005902 0.000300 NO Maximum Displacement 0.114378 0.001800 NO RMS Displacement 0.023721 0.001200 NO Predicted change in Energy=-4.646048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277924 -2.794040 0.340028 2 6 0 -1.930570 -2.809542 -0.024690 3 6 0 -1.279717 -1.613612 -0.366198 4 6 0 -1.981493 -0.392393 -0.293803 5 6 0 -3.331011 -0.387611 0.079601 6 6 0 -3.981535 -1.585413 0.382741 7 1 0 0.641929 -2.571841 -0.662408 8 1 0 -3.779762 -3.724472 0.602735 9 1 0 -1.379919 -3.748286 -0.030444 10 6 0 0.150076 -1.589417 -0.752402 11 6 0 -1.271132 0.893924 -0.593318 12 1 0 -3.877403 0.553054 0.133330 13 1 0 -5.034372 -1.578004 0.659326 14 16 0 1.001443 -0.345097 0.311148 15 1 0 -1.789861 1.781815 -0.177665 16 1 0 -1.127571 1.046122 -1.681308 17 1 0 0.283825 -1.272421 -1.805499 18 8 0 0.037623 0.989438 -0.002757 19 8 0 0.861622 -0.803856 1.684589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.425901 1.403740 0.000000 4 C 2.801853 2.432617 1.410356 0.000000 5 C 2.421062 2.799618 2.430971 1.400233 0.000000 6 C 1.399168 2.423005 2.803842 2.425114 1.396354 7 H 4.052098 2.661002 2.167641 3.430481 4.594093 8 H 1.089294 2.156449 3.412446 3.891054 3.407300 9 H 2.156446 1.088342 2.163239 3.419541 3.887545 10 C 3.794167 2.519396 1.481231 2.487321 3.775518 11 C 4.301096 3.804452 2.517815 1.499644 2.517589 12 H 3.406630 3.888725 3.419348 2.161200 1.089165 13 H 2.160046 3.408541 3.892352 3.410894 2.157442 14 S 4.930633 3.844864 2.696593 3.044029 4.338846 15 H 4.839503 4.596060 3.438708 2.185725 2.673526 16 H 4.843208 4.272627 2.971001 2.173403 3.164102 17 H 4.427716 3.230722 2.152362 2.862051 4.171754 18 O 5.042327 4.278611 2.939956 2.463939 3.640157 19 O 4.785867 3.839369 3.073559 3.488071 4.508594 6 7 8 9 10 6 C 0.000000 7 H 4.841673 0.000000 8 H 2.159788 4.741360 0.000000 9 H 3.408394 2.423070 2.482082 0.000000 10 C 4.284714 1.102350 4.673166 2.742776 0.000000 11 C 3.800801 3.959306 5.390116 4.677475 2.865680 12 H 2.155479 5.551803 4.304312 4.976521 4.647073 13 H 1.088585 5.912282 2.486880 4.305918 5.373230 14 S 5.135522 2.456715 5.862177 4.167645 1.845073 15 H 4.056565 5.010279 5.906601 5.547228 3.931779 16 H 4.396634 4.154389 5.916886 5.076946 3.072673 17 H 4.804129 1.767312 5.322113 3.471134 1.107876 18 O 4.788747 3.671925 6.095900 4.945323 2.687957 19 O 5.075610 2.946596 5.589531 4.078666 2.657505 11 12 13 14 15 11 C 0.000000 12 H 2.727060 0.000000 13 H 4.673491 2.481261 0.000000 14 S 2.741866 4.964014 6.170280 0.000000 15 H 1.109143 2.442213 4.745081 3.543173 0.000000 16 H 1.107924 3.331306 5.256206 3.230801 1.800227 17 H 2.929219 4.940367 5.869579 2.419731 4.034647 18 O 1.439002 3.941621 5.723220 1.675849 1.999538 19 O 3.552459 5.167782 6.034336 1.454769 4.145365 16 17 18 19 16 H 0.000000 17 H 2.717187 0.000000 18 O 2.044120 2.902844 0.000000 19 O 4.325342 3.568490 2.596539 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 2.776228 -0.973842 -0.189897 2 6 0 1.554556 -1.437294 0.301382 3 6 0 0.503014 -0.537490 0.536115 4 6 0 0.672447 0.828606 0.229231 5 6 0 1.899965 1.281682 -0.269342 6 6 0 2.953299 0.386343 -0.465964 7 1 0 -0.883863 -2.088214 1.144796 8 1 0 3.590266 -1.675109 -0.369141 9 1 0 1.412221 -2.499821 0.489171 10 6 0 -0.809219 -0.992398 1.051042 11 6 0 -0.470487 1.781394 0.415858 12 1 0 2.035921 2.336481 -0.504281 13 1 0 3.910053 0.745581 -0.840916 14 16 0 -2.114296 -0.354758 -0.086711 15 1 0 -0.352418 2.718283 -0.165948 16 1 0 -0.622986 2.044300 1.481278 17 1 0 -1.017919 -0.581344 2.058449 18 8 0 -1.733789 1.276986 -0.053574 19 8 0 -1.856381 -0.945240 -1.390998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448475 0.7948538 0.6592307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4349336361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002423 0.001208 -0.003569 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) = -0.762229504322E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 0.000257759 -0.000118430 0.000302554 2 6 0.000382213 0.000133631 -0.000534115 3 6 -0.001645556 0.000265342 0.001450597 4 6 0.001314076 0.000018682 0.000391432 5 6 -0.000685532 0.000294091 -0.000558074 6 6 -0.000465396 0.000039141 -0.000342041 7 1 0.000227109 0.000209839 0.001098899 8 1 -0.000021716 -0.000020210 -0.000214217 9 1 -0.000159254 -0.000122433 -0.000609578 10 6 0.002043021 0.003428552 -0.002540246 11 6 0.001197234 0.000472228 0.001847950 12 1 -0.000048615 0.000137778 0.000362699 13 1 0.000167919 0.000066949 0.000274892 14 16 0.000307968 -0.001504391 -0.000168391 15 1 -0.000515392 -0.000062545 0.000623913 16 1 0.000109989 -0.001016600 -0.000410881 17 1 -0.000518980 -0.001281969 0.000312609 18 8 -0.001949401 -0.000211878 -0.003747903 19 8 0.000002553 -0.000727776 0.002459903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747903 RMS 0.001098691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006338306 RMS 0.001482007 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 DE= -5.44D-04 DEPred=-4.65D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.6686D+00 3.0733D-01 Trust test= 1.17D+00 RLast= 1.02D-01 DXMaxT set to 9.92D-01 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01123 0.01663 0.01851 0.02006 Eigenvalues --- 0.02115 0.02141 0.02159 0.02283 0.02370 Eigenvalues --- 0.02934 0.05118 0.06205 0.07972 0.09590 Eigenvalues --- 0.11879 0.13184 0.14592 0.15994 0.15999 Eigenvalues --- 0.16002 0.16016 0.16239 0.18898 0.21508 Eigenvalues --- 0.22000 0.22389 0.23130 0.24142 0.24912 Eigenvalues --- 0.25831 0.28451 0.32605 0.33590 0.33671 Eigenvalues --- 0.33686 0.33721 0.33904 0.38827 0.39976 Eigenvalues --- 0.41376 0.41827 0.42752 0.44621 0.48039 Eigenvalues --- 0.48562 0.50099 0.59049 0.74233 1.66452 Eigenvalues --- 9.41136 RFO step: Lambda=-2.73013372D-04 EMin= 7.57009817D-03 Quartic linear search produced a step of 0.20012. Iteration 1 RMS(Cart)= 0.01883571 RMS(Int)= 0.00017724 Iteration 2 RMS(Cart)= 0.00029535 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 0.00054 0.00016 -0.00052 -0.00037 2.63756 R2 2.64404 0.00107 0.00004 0.00048 0.00052 2.64456 R3 2.05847 -0.00002 -0.00001 -0.00012 -0.00013 2.05834 R4 2.65268 -0.00068 -0.00017 -0.00012 -0.00029 2.65240 R5 2.05667 0.00003 0.00002 -0.00015 -0.00013 2.05654 R6 2.66519 -0.00290 0.00031 -0.00125 -0.00094 2.66425 R7 2.79912 0.00202 0.00023 0.00561 0.00585 2.80497 R8 2.64606 0.00018 0.00011 0.00027 0.00039 2.64645 R9 2.83392 -0.00314 0.00062 -0.00284 -0.00223 2.83169 R10 2.63873 0.00035 0.00007 -0.00013 -0.00006 2.63867 R11 2.05822 0.00016 0.00003 0.00020 0.00023 2.05845 R12 2.05713 -0.00009 -0.00002 -0.00037 -0.00039 2.05673 R13 2.08314 0.00000 0.00017 0.00050 0.00068 2.08382 R14 2.09358 -0.00073 -0.00074 0.00086 0.00012 2.09370 R15 2.09598 0.00042 0.00047 0.00072 0.00119 2.09717 R16 2.09367 0.00028 -0.00033 0.00150 0.00116 2.09484 R17 2.71932 -0.00225 0.00041 -0.00605 -0.00564 2.71368 R18 3.16690 0.00239 -0.00263 0.00936 0.00672 3.17362 R19 2.74911 0.00255 0.00040 0.00303 0.00343 2.75255 A1 2.09780 0.00029 0.00016 0.00049 0.00065 2.09845 A2 2.09231 -0.00018 -0.00013 -0.00016 -0.00028 2.09203 A3 2.09301 -0.00011 -0.00003 -0.00031 -0.00034 2.09268 A4 2.09627 -0.00084 -0.00004 0.00000 -0.00006 2.09621 A5 2.09360 0.00041 0.00002 0.00027 0.00029 2.09389 A6 2.09322 0.00044 0.00003 -0.00019 -0.00016 2.09306 A7 2.08807 0.00045 -0.00010 -0.00034 -0.00044 2.08763 A8 2.12340 0.00285 0.00046 0.00079 0.00125 2.12464 A9 2.07094 -0.00329 -0.00041 -0.00031 -0.00072 2.07022 A10 2.09003 0.00173 0.00022 0.00121 0.00139 2.09142 A11 2.09066 -0.00634 -0.00043 -0.00014 -0.00061 2.09006 A12 2.10234 0.00461 0.00029 -0.00089 -0.00064 2.10170 A13 2.09898 -0.00149 -0.00019 -0.00069 -0.00088 2.09809 A14 2.09393 0.00082 0.00016 0.00024 0.00040 2.09432 A15 2.09028 0.00067 0.00003 0.00046 0.00048 2.09076 A16 2.09449 -0.00014 0.00000 -0.00031 -0.00031 2.09418 A17 2.09439 0.00010 0.00004 0.00002 0.00006 2.09445 A18 2.09427 0.00004 -0.00004 0.00028 0.00024 2.09452 A19 1.97670 -0.00003 -0.00047 0.00106 0.00059 1.97729 A20 1.94878 -0.00064 -0.00006 0.00736 0.00729 1.95607 A21 1.85328 0.00021 0.00101 -0.00237 -0.00137 1.85191 A22 1.97171 0.00183 0.00024 -0.00064 -0.00042 1.97130 A23 1.95556 -0.00087 -0.00019 -0.00495 -0.00514 1.95042 A24 1.98863 -0.00468 -0.00130 0.00687 0.00556 1.99419 A25 1.89509 0.00047 0.00290 -0.00031 0.00258 1.89767 A26 1.79099 0.00172 -0.00082 0.00127 0.00045 1.79144 A27 1.85047 0.00188 -0.00072 -0.00195 -0.00267 1.84781 A28 1.95270 0.00027 0.00098 -0.00432 -0.00335 1.94935 A29 2.14967 -0.00065 0.00193 -0.00327 -0.00134 2.14833 D1 -0.01359 0.00005 -0.00002 0.00186 0.00184 -0.01175 D2 3.11258 0.00035 0.00070 0.00862 0.00933 3.12190 D3 3.13982 -0.00010 0.00005 -0.00119 -0.00114 3.13868 D4 -0.01720 0.00020 0.00076 0.00558 0.00635 -0.01085 D5 -0.01687 0.00006 0.00082 0.00487 0.00569 -0.01118 D6 3.13246 0.00015 0.00057 0.00570 0.00627 3.13872 D7 3.11291 0.00020 0.00075 0.00792 0.00867 3.12157 D8 -0.02095 0.00029 0.00050 0.00874 0.00925 -0.01171 D9 0.03831 -0.00012 -0.00097 -0.00922 -0.01019 0.02813 D10 3.13673 0.00013 -0.00250 -0.00521 -0.00771 3.12901 D11 -3.08785 -0.00042 -0.00168 -0.01599 -0.01767 -3.10553 D12 0.01056 -0.00017 -0.00322 -0.01198 -0.01520 -0.00464 D13 -0.03278 0.00006 0.00115 0.00987 0.01102 -0.02176 D14 3.08978 0.00017 0.00455 0.02058 0.02514 3.11491 D15 -3.13249 -0.00033 0.00262 0.00595 0.00857 -3.12391 D16 -0.00993 -0.00022 0.00602 0.01666 0.02269 0.01275 D17 -0.07976 -0.00118 0.00074 -0.02419 -0.02346 -0.10322 D18 2.01127 -0.00138 0.00168 -0.02120 -0.01952 1.99175 D19 3.01906 -0.00084 -0.00077 -0.02022 -0.02100 2.99806 D20 -1.17310 -0.00105 0.00017 -0.01722 -0.01706 -1.19015 D21 0.00256 0.00001 -0.00036 -0.00321 -0.00356 -0.00100 D22 -3.13788 -0.00022 -0.00064 -0.00834 -0.00898 3.13633 D23 -3.11987 0.00003 -0.00376 -0.01400 -0.01777 -3.13764 D24 0.02288 -0.00020 -0.00405 -0.01913 -0.02318 -0.00031 D25 -2.79389 0.00012 -0.00363 -0.00729 -0.01091 -2.80480 D26 1.34208 -0.00122 -0.00750 -0.00258 -0.01007 1.33200 D27 -0.75884 0.00039 -0.00544 -0.00131 -0.00674 -0.76558 D28 0.32853 0.00019 -0.00021 0.00352 0.00330 0.33184 D29 -1.81869 -0.00114 -0.00408 0.00823 0.00415 -1.81454 D30 2.36358 0.00046 -0.00202 0.00950 0.00748 2.37106 D31 0.02233 -0.00009 -0.00063 -0.00418 -0.00481 0.01752 D32 -3.12699 -0.00018 -0.00038 -0.00500 -0.00539 -3.13238 D33 -3.12041 0.00014 -0.00035 0.00094 0.00059 -3.11982 D34 0.01345 0.00005 -0.00010 0.00011 0.00001 0.01346 D35 0.50374 -0.00311 -0.00401 -0.02646 -0.03048 0.47327 D36 2.64134 -0.00229 -0.00499 -0.02263 -0.02762 2.61372 D37 -1.65516 -0.00036 -0.00239 -0.02318 -0.02558 -1.68073 D38 -1.66779 -0.00063 0.01014 0.02736 0.03750 -1.63029 Item Value Threshold Converged? Maximum Force 0.006338 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.068299 0.001800 NO RMS Displacement 0.018886 0.001200 NO Predicted change in Energy=-1.577018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280311 -2.795014 0.331787 2 6 0 -1.934709 -2.812692 -0.038506 3 6 0 -1.278779 -1.615700 -0.365659 4 6 0 -1.977513 -0.393839 -0.284875 5 6 0 -3.325403 -0.385979 0.095071 6 6 0 -3.978557 -1.583734 0.392551 7 1 0 0.650907 -2.570217 -0.646220 8 1 0 -3.786210 -3.726545 0.582250 9 1 0 -1.390903 -3.754939 -0.066587 10 6 0 0.154983 -1.590693 -0.748958 11 6 0 -1.270658 0.889242 -0.600239 12 1 0 -3.866526 0.556942 0.163133 13 1 0 -5.028479 -1.574554 0.679160 14 16 0 1.000047 -0.339584 0.321609 15 1 0 -1.787196 1.780555 -0.187512 16 1 0 -1.138900 1.028032 -1.692136 17 1 0 0.298780 -1.282464 -1.803400 18 8 0 0.042868 0.994910 -0.029594 19 8 0 0.830807 -0.775378 1.701131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.425560 1.403589 0.000000 4 C 2.800570 2.431744 1.409858 0.000000 5 C 2.421057 2.800144 2.431699 1.400439 0.000000 6 C 1.399442 2.423523 2.804408 2.424651 1.396324 7 H 4.057278 2.667119 2.171061 3.431586 4.596896 8 H 1.089227 2.156043 3.411950 3.889758 3.407208 9 H 2.156391 1.088275 2.162951 3.418882 3.888228 10 C 3.797321 2.522864 1.484324 2.489050 3.778467 11 C 4.298967 3.802739 2.515915 1.498465 2.516272 12 H 3.407007 3.889345 3.420005 2.161728 1.089287 13 H 2.160157 3.408730 3.892761 3.410549 2.157391 14 S 4.934643 3.854703 2.700714 3.039182 4.331627 15 H 4.840959 4.598030 3.438717 2.184877 2.672041 16 H 4.826757 4.256638 2.961153 2.169187 3.158217 17 H 4.433590 3.231861 2.160287 2.876992 4.188387 18 O 5.053478 4.290539 2.945331 2.464900 3.642478 19 O 4.780725 3.850334 3.070524 3.460701 4.472711 6 7 8 9 10 6 C 0.000000 7 H 4.846043 0.000000 8 H 2.159774 4.747024 0.000000 9 H 3.408943 2.430746 2.481792 0.000000 10 C 4.288268 1.102708 4.676215 2.745789 0.000000 11 C 3.799205 3.957573 5.388114 4.676287 2.864375 12 H 2.155846 5.553502 4.304691 4.977328 4.649385 13 H 1.088377 5.916367 2.486702 4.306063 5.376622 14 S 5.132196 2.456484 5.869215 4.187121 1.850815 15 H 4.056719 5.008391 5.909038 5.550978 3.930979 16 H 4.385304 4.152680 5.898058 5.057937 3.069436 17 H 4.817528 1.766739 5.324660 3.461890 1.107940 18 O 4.795776 3.668797 6.109691 4.961666 2.686149 19 O 5.049337 2.960383 5.592685 4.115653 2.669160 11 12 13 14 15 11 C 0.000000 12 H 2.726114 0.000000 13 H 4.672084 2.481872 0.000000 14 S 2.741517 4.951001 6.164098 0.000000 15 H 1.109772 2.437990 4.744869 3.538773 0.000000 16 H 1.108540 3.332251 5.246458 3.240468 1.802907 17 H 2.937182 4.959883 5.884565 2.428263 4.042830 18 O 1.436019 3.938569 5.729139 1.679407 1.997827 19 O 3.533188 5.119126 6.001195 1.456585 4.117488 16 17 18 19 16 H 0.000000 17 H 2.723545 0.000000 18 O 2.040029 2.897984 0.000000 19 O 4.318136 3.580772 2.598110 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 2.784149 -0.959556 -0.184823 2 6 0 1.567800 -1.432339 0.310199 3 6 0 0.505818 -0.542658 0.535418 4 6 0 0.664365 0.823809 0.226663 5 6 0 1.886340 1.286997 -0.276790 6 6 0 2.947109 0.400297 -0.472371 7 1 0 -0.881813 -2.105913 1.122118 8 1 0 3.606563 -1.653019 -0.355584 9 1 0 1.439770 -2.493472 0.515012 10 6 0 -0.807861 -1.008330 1.045923 11 6 0 -0.478676 1.770399 0.433593 12 1 0 2.010241 2.341327 -0.520883 13 1 0 3.898075 0.765364 -0.855717 14 16 0 -2.113782 -0.365188 -0.097079 15 1 0 -0.369119 2.713304 -0.141318 16 1 0 -0.616122 2.020555 1.504757 17 1 0 -1.024320 -0.614636 2.058683 18 8 0 -1.746983 1.271819 -0.019142 19 8 0 -1.835145 -0.917097 -1.415941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432711 0.7939102 0.6608012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4175280434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004348 0.000473 -0.002200 Ang= -0.56 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) = -0.764390402568E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075579 -0.000043569 0.000162978 2 6 0.000740927 0.000079272 -0.000844322 3 6 0.000507996 0.000217218 0.000388934 4 6 0.000803103 -0.000388291 -0.000079221 5 6 -0.000454634 0.000150969 -0.000023515 6 6 -0.000180752 -0.000059060 -0.000189335 7 1 -0.000290552 0.000284109 0.000896415 8 1 -0.000025242 -0.000035440 -0.000089199 9 1 -0.000071992 -0.000091699 -0.000220325 10 6 0.001732028 0.003582353 0.000033172 11 6 0.000329166 0.001473195 0.001180094 12 1 -0.000058143 0.000036159 0.000111363 13 1 0.000053585 0.000041828 0.000171608 14 16 -0.002108996 -0.001762104 -0.000663445 15 1 -0.000479408 -0.000127061 0.000395126 16 1 -0.000089855 -0.000709346 -0.000439890 17 1 -0.001008309 -0.000949713 0.001098104 18 8 0.000553772 -0.001184003 -0.002262188 19 8 0.000122884 -0.000514816 0.000373646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582353 RMS 0.000867851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010210669 RMS 0.002316042 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 DE= -2.16D-04 DEPred=-1.58D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 1.6686D+00 2.9173D-01 Trust test= 1.37D+00 RLast= 9.72D-02 DXMaxT set to 9.92D-01 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01060 0.01382 0.01867 0.02003 Eigenvalues --- 0.02112 0.02138 0.02158 0.02284 0.02321 Eigenvalues --- 0.02887 0.04956 0.06114 0.07925 0.09745 Eigenvalues --- 0.11628 0.13293 0.14573 0.15989 0.15999 Eigenvalues --- 0.16008 0.16012 0.16255 0.19441 0.21372 Eigenvalues --- 0.22003 0.22476 0.23080 0.24171 0.24906 Eigenvalues --- 0.26000 0.28550 0.32452 0.33563 0.33664 Eigenvalues --- 0.33686 0.33707 0.33998 0.38789 0.39910 Eigenvalues --- 0.41351 0.41829 0.42317 0.44594 0.47799 Eigenvalues --- 0.48588 0.49991 0.58939 0.78054 1.58434 Eigenvalues --- 9.97717 RFO step: Lambda=-1.45945337D-04 EMin= 7.65937690D-03 Quartic linear search produced a step of 0.58974. Iteration 1 RMS(Cart)= 0.01943750 RMS(Int)= 0.00014150 Iteration 2 RMS(Cart)= 0.00020610 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 0.00081 -0.00022 0.00052 0.00030 2.63785 R2 2.64456 0.00109 0.00031 0.00022 0.00053 2.64509 R3 2.05834 0.00002 -0.00007 0.00004 -0.00004 2.05830 R4 2.65240 -0.00081 -0.00017 -0.00043 -0.00060 2.65180 R5 2.05654 0.00005 -0.00007 0.00008 0.00001 2.05655 R6 2.66425 -0.00307 -0.00056 -0.00101 -0.00157 2.66268 R7 2.80497 -0.00006 0.00345 0.00121 0.00465 2.80962 R8 2.64645 -0.00006 0.00023 0.00052 0.00076 2.64720 R9 2.83169 -0.00291 -0.00131 0.00227 0.00096 2.83265 R10 2.63867 0.00047 -0.00003 0.00038 0.00035 2.63902 R11 2.05845 0.00007 0.00014 0.00005 0.00019 2.05864 R12 2.05673 -0.00001 -0.00023 -0.00005 -0.00028 2.05645 R13 2.08382 -0.00030 0.00040 0.00172 0.00211 2.08593 R14 2.09370 -0.00144 0.00007 -0.00321 -0.00314 2.09056 R15 2.09717 0.00027 0.00070 0.00092 0.00162 2.09879 R16 2.09484 0.00033 0.00069 -0.00041 0.00028 2.09512 R17 2.71368 -0.00258 -0.00332 -0.00105 -0.00437 2.70931 R18 3.17362 0.00062 0.00397 -0.00357 0.00040 3.17402 R19 2.75255 0.00049 0.00202 0.00248 0.00450 2.75705 A1 2.09845 0.00028 0.00038 0.00013 0.00049 2.09894 A2 2.09203 -0.00015 -0.00017 -0.00012 -0.00028 2.09175 A3 2.09268 -0.00013 -0.00020 -0.00001 -0.00020 2.09247 A4 2.09621 -0.00108 -0.00003 -0.00079 -0.00086 2.09535 A5 2.09389 0.00050 0.00017 -0.00019 -0.00001 2.09388 A6 2.09306 0.00059 -0.00009 0.00098 0.00090 2.09395 A7 2.08763 0.00064 -0.00026 0.00123 0.00093 2.08856 A8 2.12464 0.00315 0.00073 -0.00099 -0.00024 2.12440 A9 2.07022 -0.00381 -0.00042 -0.00005 -0.00047 2.06975 A10 2.09142 0.00190 0.00082 -0.00004 0.00072 2.09214 A11 2.09006 -0.00827 -0.00036 -0.00153 -0.00192 2.08814 A12 2.10170 0.00637 -0.00038 0.00159 0.00118 2.10288 A13 2.09809 -0.00170 -0.00052 -0.00055 -0.00108 2.09701 A14 2.09432 0.00091 0.00023 0.00052 0.00076 2.09508 A15 2.09076 0.00079 0.00028 0.00003 0.00032 2.09108 A16 2.09418 -0.00002 -0.00018 0.00027 0.00008 2.09426 A17 2.09445 0.00003 0.00004 -0.00002 0.00002 2.09447 A18 2.09452 -0.00001 0.00014 -0.00025 -0.00010 2.09442 A19 1.97729 -0.00050 0.00035 -0.00768 -0.00734 1.96995 A20 1.95607 -0.00126 0.00430 -0.00244 0.00186 1.95794 A21 1.85191 0.00070 -0.00081 0.00212 0.00131 1.85322 A22 1.97130 0.00238 -0.00025 -0.00014 -0.00039 1.97090 A23 1.95042 0.00114 -0.00303 -0.00481 -0.00785 1.94257 A24 1.99419 -0.01021 0.00328 -0.00266 0.00062 1.99481 A25 1.89767 -0.00015 0.00152 0.00616 0.00768 1.90535 A26 1.79144 0.00539 0.00026 0.00178 0.00204 1.79348 A27 1.84781 0.00190 -0.00157 0.00065 -0.00093 1.84688 A28 1.94935 0.00111 -0.00197 -0.00034 -0.00232 1.94704 A29 2.14833 -0.00941 -0.00079 -0.00004 -0.00082 2.14751 D1 -0.01175 -0.00019 0.00109 0.00156 0.00264 -0.00910 D2 3.12190 -0.00043 0.00550 0.00099 0.00649 3.12839 D3 3.13868 0.00007 -0.00067 0.00200 0.00133 3.14001 D4 -0.01085 -0.00017 0.00374 0.00143 0.00517 -0.00568 D5 -0.01118 0.00028 0.00335 0.00424 0.00759 -0.00359 D6 3.13872 0.00031 0.00370 0.00387 0.00756 -3.13690 D7 3.12157 0.00002 0.00511 0.00380 0.00891 3.13048 D8 -0.01171 0.00005 0.00545 0.00343 0.00888 -0.00283 D9 0.02813 -0.00035 -0.00601 -0.00936 -0.01537 0.01276 D10 3.12901 -0.00114 -0.00455 -0.00392 -0.00846 3.12055 D11 -3.10553 -0.00011 -0.01042 -0.00879 -0.01921 -3.12474 D12 -0.00464 -0.00091 -0.00896 -0.00335 -0.01231 -0.01694 D13 -0.02176 0.00079 0.00650 0.01143 0.01794 -0.00382 D14 3.11491 0.00024 0.01482 0.01581 0.03064 -3.13764 D15 -3.12391 0.00140 0.00506 0.00618 0.01125 -3.11267 D16 0.01275 0.00085 0.01338 0.01056 0.02394 0.03670 D17 -0.10322 -0.00019 -0.01383 -0.02099 -0.03482 -0.13804 D18 1.99175 -0.00056 -0.01151 -0.02551 -0.03701 1.95474 D19 2.99806 -0.00088 -0.01238 -0.01557 -0.02796 2.97010 D20 -1.19015 -0.00125 -0.01006 -0.02009 -0.03015 -1.22030 D21 -0.00100 -0.00073 -0.00210 -0.00574 -0.00783 -0.00883 D22 3.13633 -0.00047 -0.00529 -0.00447 -0.00975 3.12658 D23 -3.13764 -0.00013 -0.01048 -0.01014 -0.02063 3.12492 D24 -0.00031 0.00012 -0.01367 -0.00887 -0.02255 -0.02286 D25 -2.80480 0.00228 -0.00644 -0.00628 -0.01271 -2.81751 D26 1.33200 -0.00018 -0.00594 -0.01063 -0.01656 1.31545 D27 -0.76558 0.00384 -0.00398 -0.00593 -0.00991 -0.77549 D28 0.33184 0.00172 0.00195 -0.00188 0.00006 0.33190 D29 -1.81454 -0.00075 0.00244 -0.00623 -0.00378 -1.81832 D30 2.37106 0.00328 0.00441 -0.00153 0.00287 2.37393 D31 0.01752 0.00018 -0.00284 -0.00212 -0.00496 0.01257 D32 -3.13238 0.00015 -0.00318 -0.00175 -0.00493 -3.13731 D33 -3.11982 -0.00008 0.00035 -0.00339 -0.00304 -3.12286 D34 0.01346 -0.00011 0.00001 -0.00302 -0.00302 0.01045 D35 0.47327 -0.00172 -0.01797 0.00226 -0.01572 0.45755 D36 2.61372 -0.00080 -0.01629 0.00181 -0.01447 2.59924 D37 -1.68073 0.00196 -0.01508 0.00958 -0.00550 -1.68623 D38 -1.63029 0.00030 0.02211 0.00122 0.02334 -1.60695 Item Value Threshold Converged? Maximum Force 0.010211 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.074982 0.001800 NO RMS Displacement 0.019474 0.001200 NO Predicted change in Energy=-1.151083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.282113 -2.796210 0.319911 2 6 0 -1.937766 -2.814209 -0.055481 3 6 0 -1.277734 -1.614551 -0.362644 4 6 0 -1.974523 -0.393009 -0.275010 5 6 0 -3.320527 -0.383862 0.112984 6 6 0 -3.975203 -1.582943 0.402533 7 1 0 0.654829 -2.566530 -0.614710 8 1 0 -3.791527 -3.729512 0.556170 9 1 0 -1.400102 -3.759032 -0.106265 10 6 0 0.159870 -1.588005 -0.740965 11 6 0 -1.270401 0.887668 -0.608168 12 1 0 -3.857969 0.560151 0.195206 13 1 0 -5.021982 -1.573356 0.699855 14 16 0 0.997457 -0.332586 0.324860 15 1 0 -1.785967 1.783309 -0.201328 16 1 0 -1.145703 1.005574 -1.703492 17 1 0 0.308037 -1.301831 -1.799266 18 8 0 0.045755 0.999450 -0.050721 19 8 0 0.809818 -0.752169 1.709536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.424816 1.403271 0.000000 4 C 2.799839 2.431410 1.409028 0.000000 5 C 2.421512 2.801249 2.431836 1.400840 0.000000 6 C 1.399720 2.424241 2.804074 2.424403 1.396508 7 H 4.052873 2.663762 2.169009 3.428276 4.593151 8 H 1.089208 2.155998 3.411222 3.889038 3.407584 9 H 2.156529 1.088279 2.163215 3.418851 3.889457 10 C 3.799009 2.524587 1.486788 2.490133 3.780524 11 C 4.298753 3.801938 2.514247 1.498971 2.517909 12 H 3.407686 3.890544 3.420255 2.162635 1.089387 13 H 2.160295 3.409199 3.892299 3.410365 2.157374 14 S 4.938034 3.862465 2.700480 3.032517 4.323483 15 H 4.845838 4.602335 3.439445 2.185714 2.674004 16 H 4.807491 4.234861 2.946245 2.164148 3.155943 17 H 4.428686 3.220513 2.162486 2.891262 4.203076 18 O 5.061532 4.298647 2.946510 2.463893 3.643104 19 O 4.780487 3.862189 3.065209 3.438018 4.443465 6 7 8 9 10 6 C 0.000000 7 H 4.841427 0.000000 8 H 2.159884 4.742739 0.000000 9 H 3.409602 2.429675 2.481654 0.000000 10 C 4.290273 1.103827 4.677836 2.747674 0.000000 11 C 3.800182 3.954496 5.387960 4.675527 2.862215 12 H 2.156288 5.549545 4.305336 4.978688 4.651240 13 H 1.088227 5.911062 2.486699 4.306393 5.378454 14 S 5.128037 2.447588 5.875966 4.204127 1.847596 15 H 4.060672 5.004944 5.915004 5.556571 3.929791 16 H 4.375138 4.145755 5.876010 5.031632 3.059025 17 H 4.824219 1.767173 5.314898 3.438289 1.106278 18 O 4.800238 3.661320 6.120141 4.973604 2.680370 19 O 5.029399 2.952634 5.600642 4.149952 2.669458 11 12 13 14 15 11 C 0.000000 12 H 2.729136 0.000000 13 H 4.673534 2.482226 0.000000 14 S 2.739113 4.938517 6.157416 0.000000 15 H 1.110630 2.438555 4.748802 3.535723 0.000000 16 H 1.108687 3.340635 5.239512 3.240065 1.808675 17 H 2.950269 4.980011 5.893084 2.434471 4.056643 18 O 1.433705 3.936055 5.732769 1.679618 1.998080 19 O 3.519677 5.079726 5.975256 1.458967 4.100994 16 17 18 19 16 H 0.000000 17 H 2.728855 0.000000 18 O 2.037465 2.902084 0.000000 19 O 4.308420 3.586866 2.598166 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 2.791744 -0.947098 -0.177071 2 6 0 1.579051 -1.427671 0.319857 3 6 0 0.507179 -0.546752 0.530191 4 6 0 0.657232 0.820123 0.222787 5 6 0 1.874537 1.291355 -0.285602 6 6 0 2.941867 0.411595 -0.478124 7 1 0 -0.877554 -2.123318 1.079328 8 1 0 3.621989 -1.633594 -0.337658 9 1 0 1.463586 -2.487029 0.540721 10 6 0 -0.808637 -1.022624 1.032896 11 6 0 -0.486406 1.761535 0.452466 12 1 0 1.989054 2.345042 -0.537386 13 1 0 3.887723 0.780998 -0.869449 14 16 0 -2.112105 -0.371763 -0.103309 15 1 0 -0.383732 2.712713 -0.111642 16 1 0 -0.610438 1.989157 1.530423 17 1 0 -1.022369 -0.656955 2.054883 18 8 0 -1.756545 1.265942 0.009021 19 8 0 -1.820204 -0.893641 -1.434107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9450036 0.7935292 0.6621697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4818551007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004024 0.000319 -0.001820 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) = -0.765823105527E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000162658 0.000089699 0.000068102 2 6 0.000571404 0.000037351 -0.000611493 3 6 0.001611150 0.000049457 -0.000715444 4 6 0.000050050 0.000076015 -0.000299954 5 6 -0.000063462 -0.000060859 0.000116787 6 6 0.000163944 -0.000070874 -0.000088201 7 1 -0.000317849 0.000249900 0.000288546 8 1 -0.000025353 -0.000025207 -0.000034750 9 1 -0.000004520 -0.000008078 0.000081639 10 6 0.000421741 0.001400042 0.001533683 11 6 -0.000854949 0.001153889 0.001315024 12 1 0.000001253 -0.000046228 -0.000058397 13 1 -0.000037238 0.000012694 0.000070502 14 16 -0.002244495 -0.001264829 0.000923787 15 1 -0.000178759 -0.000410044 -0.000060973 16 1 -0.000302530 -0.000046903 -0.000505639 17 1 -0.000859875 -0.000305548 0.000920066 18 8 0.001846900 -0.000710738 -0.001416518 19 8 0.000385246 -0.000119738 -0.001526770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244495 RMS 0.000733893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007852948 RMS 0.001611006 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 DE= -1.43D-04 DEPred=-1.15D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.6686D+00 3.0657D-01 Trust test= 1.24D+00 RLast= 1.02D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.00921 0.01160 0.01805 0.02002 Eigenvalues --- 0.02109 0.02137 0.02159 0.02281 0.02307 Eigenvalues --- 0.02944 0.04945 0.06188 0.07920 0.10268 Eigenvalues --- 0.11253 0.13257 0.14575 0.15987 0.16000 Eigenvalues --- 0.16004 0.16014 0.16374 0.18865 0.21607 Eigenvalues --- 0.22004 0.22494 0.23356 0.24172 0.24875 Eigenvalues --- 0.25558 0.28504 0.32731 0.33615 0.33675 Eigenvalues --- 0.33688 0.33706 0.34028 0.38735 0.39889 Eigenvalues --- 0.41359 0.41914 0.42038 0.44583 0.48501 Eigenvalues --- 0.49249 0.50101 0.58844 0.81620 1.65816 Eigenvalues --- 8.47664 RFO step: Lambda=-6.50370180D-05 EMin= 7.87651958D-03 Quartic linear search produced a step of 0.45223. Iteration 1 RMS(Cart)= 0.01258213 RMS(Int)= 0.00007427 Iteration 2 RMS(Cart)= 0.00013957 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63785 0.00044 0.00013 -0.00005 0.00009 2.63794 R2 2.64509 0.00044 0.00024 -0.00016 0.00008 2.64517 R3 2.05830 0.00003 -0.00002 -0.00003 -0.00005 2.05826 R4 2.65180 -0.00055 -0.00027 -0.00044 -0.00072 2.65108 R5 2.05655 0.00000 0.00000 -0.00019 -0.00018 2.05637 R6 2.66268 -0.00122 -0.00071 -0.00001 -0.00072 2.66195 R7 2.80962 -0.00140 0.00211 -0.00018 0.00193 2.81155 R8 2.64720 -0.00031 0.00034 -0.00031 0.00004 2.64724 R9 2.83265 -0.00155 0.00043 -0.00177 -0.00134 2.83131 R10 2.63902 0.00018 0.00016 -0.00023 -0.00007 2.63895 R11 2.05864 -0.00005 0.00009 -0.00014 -0.00005 2.05859 R12 2.05645 0.00006 -0.00013 0.00005 -0.00008 2.05637 R13 2.08593 -0.00033 0.00096 -0.00050 0.00046 2.08639 R14 2.09056 -0.00107 -0.00142 0.00016 -0.00126 2.08930 R15 2.09879 -0.00027 0.00073 -0.00132 -0.00059 2.09820 R16 2.09512 0.00046 0.00013 0.00197 0.00209 2.09721 R17 2.70931 -0.00096 -0.00198 -0.00033 -0.00231 2.70700 R18 3.17402 -0.00009 0.00018 0.00145 0.00163 3.17565 R19 2.75705 -0.00146 0.00204 -0.00175 0.00029 2.75734 A1 2.09894 0.00014 0.00022 -0.00001 0.00020 2.09913 A2 2.09175 -0.00007 -0.00013 0.00005 -0.00007 2.09168 A3 2.09247 -0.00007 -0.00009 -0.00003 -0.00012 2.09235 A4 2.09535 -0.00063 -0.00039 -0.00045 -0.00086 2.09449 A5 2.09388 0.00028 -0.00001 0.00019 0.00019 2.09407 A6 2.09395 0.00035 0.00040 0.00025 0.00067 2.09462 A7 2.08856 0.00037 0.00042 0.00066 0.00106 2.08962 A8 2.12440 0.00139 -0.00011 -0.00103 -0.00114 2.12326 A9 2.06975 -0.00178 -0.00021 0.00038 0.00017 2.06992 A10 2.09214 0.00091 0.00033 -0.00040 -0.00011 2.09203 A11 2.08814 -0.00450 -0.00087 0.00199 0.00110 2.08924 A12 2.10288 0.00360 0.00053 -0.00161 -0.00110 2.10178 A13 2.09701 -0.00087 -0.00049 -0.00002 -0.00052 2.09649 A14 2.09508 0.00044 0.00034 0.00001 0.00035 2.09544 A15 2.09108 0.00043 0.00014 0.00002 0.00016 2.09124 A16 2.09426 0.00009 0.00004 0.00024 0.00026 2.09453 A17 2.09447 -0.00004 0.00001 -0.00005 -0.00004 2.09443 A18 2.09442 -0.00005 -0.00004 -0.00019 -0.00023 2.09419 A19 1.96995 -0.00025 -0.00332 0.00178 -0.00154 1.96840 A20 1.95794 -0.00118 0.00084 -0.00146 -0.00061 1.95732 A21 1.85322 0.00057 0.00059 -0.00005 0.00054 1.85376 A22 1.97090 0.00134 -0.00018 -0.00183 -0.00202 1.96888 A23 1.94257 0.00112 -0.00355 -0.00129 -0.00484 1.93773 A24 1.99481 -0.00681 0.00028 0.00370 0.00397 1.99878 A25 1.90535 -0.00037 0.00347 -0.00408 -0.00062 1.90473 A26 1.79348 0.00414 0.00092 0.00385 0.00477 1.79825 A27 1.84688 0.00081 -0.00042 -0.00020 -0.00062 1.84625 A28 1.94704 0.00151 -0.00105 0.00415 0.00310 1.95014 A29 2.14751 -0.00785 -0.00037 0.00049 0.00012 2.14763 D1 -0.00910 -0.00020 0.00120 0.00025 0.00144 -0.00767 D2 3.12839 -0.00057 0.00294 -0.00021 0.00273 3.13112 D3 3.14001 0.00009 0.00060 -0.00084 -0.00024 3.13977 D4 -0.00568 -0.00027 0.00234 -0.00129 0.00104 -0.00464 D5 -0.00359 0.00025 0.00343 0.00059 0.00402 0.00043 D6 -3.13690 0.00023 0.00342 0.00114 0.00456 -3.13234 D7 3.13048 -0.00004 0.00403 0.00167 0.00570 3.13618 D8 -0.00283 -0.00006 0.00402 0.00222 0.00624 0.00341 D9 0.01276 -0.00028 -0.00695 -0.00095 -0.00790 0.00486 D10 3.12055 -0.00116 -0.00383 -0.00074 -0.00456 3.11599 D11 -3.12474 0.00009 -0.00869 -0.00049 -0.00918 -3.13392 D12 -0.01694 -0.00079 -0.00557 -0.00028 -0.00584 -0.02279 D13 -0.00382 0.00071 0.00811 0.00083 0.00894 0.00513 D14 -3.13764 0.00022 0.01385 0.00442 0.01828 -3.11936 D15 -3.11267 0.00150 0.00509 0.00065 0.00573 -3.10694 D16 0.03670 0.00101 0.01083 0.00424 0.01507 0.05176 D17 -0.13804 0.00039 -0.01575 -0.00618 -0.02192 -0.15997 D18 1.95474 0.00010 -0.01674 -0.00603 -0.02277 1.93197 D19 2.97010 -0.00044 -0.01264 -0.00596 -0.01861 2.95150 D20 -1.22030 -0.00072 -0.01363 -0.00581 -0.01945 -1.23975 D21 -0.00883 -0.00067 -0.00354 0.00000 -0.00354 -0.01237 D22 3.12658 -0.00033 -0.00441 0.00013 -0.00428 3.12230 D23 3.12492 -0.00021 -0.00933 -0.00361 -0.01293 3.11199 D24 -0.02286 0.00013 -0.01020 -0.00347 -0.01367 -0.03652 D25 -2.81751 0.00187 -0.00575 0.00231 -0.00343 -2.82094 D26 1.31545 0.00051 -0.00749 0.01002 0.00253 1.31797 D27 -0.77549 0.00344 -0.00448 0.00862 0.00414 -0.77135 D28 0.33190 0.00139 0.00003 0.00592 0.00595 0.33785 D29 -1.81832 0.00003 -0.00171 0.01362 0.01191 -1.80642 D30 2.37393 0.00296 0.00130 0.01222 0.01352 2.38745 D31 0.01257 0.00019 -0.00224 -0.00071 -0.00295 0.00962 D32 -3.13731 0.00020 -0.00223 -0.00125 -0.00348 -3.14080 D33 -3.12286 -0.00016 -0.00138 -0.00084 -0.00221 -3.12507 D34 0.01045 -0.00014 -0.00136 -0.00138 -0.00275 0.00770 D35 0.45755 -0.00063 -0.00711 -0.01722 -0.02434 0.43320 D36 2.59924 0.00004 -0.00655 -0.01478 -0.02132 2.57792 D37 -1.68623 0.00165 -0.00249 -0.01778 -0.02026 -1.70650 D38 -1.60695 0.00057 0.01055 0.00835 0.01891 -1.58804 Item Value Threshold Converged? Maximum Force 0.007853 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.044338 0.001800 NO RMS Displacement 0.012625 0.001200 NO Predicted change in Energy=-4.706210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284755 -2.796900 0.310846 2 6 0 -1.940548 -2.815767 -0.065176 3 6 0 -1.277391 -1.614997 -0.359241 4 6 0 -1.971914 -0.392907 -0.267519 5 6 0 -3.317415 -0.382775 0.122266 6 6 0 -3.974074 -1.582297 0.405239 7 1 0 0.658214 -2.565922 -0.591248 8 1 0 -3.797515 -3.730863 0.536916 9 1 0 -1.406573 -3.761874 -0.127582 10 6 0 0.162642 -1.589469 -0.732374 11 6 0 -1.271385 0.886635 -0.609316 12 1 0 -3.852514 0.561884 0.211666 13 1 0 -5.019497 -1.571983 0.707121 14 16 0 0.999483 -0.327930 0.323270 15 1 0 -1.786444 1.781618 -0.201240 16 1 0 -1.161773 0.999366 -1.707916 17 1 0 0.313537 -1.317187 -1.793255 18 8 0 0.051431 1.002132 -0.071893 19 8 0 0.810741 -0.732416 1.712441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395938 0.000000 3 C 2.423928 1.402890 0.000000 4 C 2.799507 2.431496 1.408645 0.000000 5 C 2.421700 2.801847 2.431444 1.400860 0.000000 6 C 1.399762 2.424453 2.803142 2.424025 1.396470 7 H 4.051435 2.663219 2.169020 3.427006 4.591390 8 H 1.089182 2.155979 3.410427 3.888686 3.407657 9 H 2.156608 1.088183 2.163200 3.418937 3.889994 10 C 3.798782 2.524354 1.487808 2.490819 3.781180 11 C 4.297533 3.801532 2.514107 1.498264 2.516516 12 H 3.407876 3.891116 3.419943 2.162846 1.089359 13 H 2.160274 3.409306 3.891316 3.409971 2.157163 14 S 4.944761 3.870917 2.703057 3.030256 4.321923 15 H 4.844584 4.601979 3.438182 2.183427 2.670791 16 H 4.795215 4.226147 2.944008 2.160902 3.147487 17 H 4.423178 3.211370 2.162438 2.899216 4.210245 18 O 5.070431 4.306318 2.949186 2.465427 3.647573 19 O 4.795795 3.881992 3.071011 3.432008 4.437632 6 7 8 9 10 6 C 0.000000 7 H 4.839277 0.000000 8 H 2.159827 4.741662 0.000000 9 H 3.409768 2.430768 2.481757 0.000000 10 C 4.290296 1.104069 4.677553 2.747280 0.000000 11 C 3.798615 3.955227 5.386694 4.675358 2.864030 12 H 2.156330 5.547478 4.305403 4.979217 4.651990 13 H 1.088185 5.908475 2.486559 4.306456 5.378384 14 S 5.129954 2.441601 5.885303 4.217149 1.845581 15 H 4.058259 5.002955 5.914113 5.556980 3.930047 16 H 4.363422 4.155788 5.861866 5.022627 3.067217 17 H 4.825689 1.767190 5.306249 3.421950 1.105611 18 O 4.807454 3.656354 6.130764 4.982432 2.676752 19 O 5.032448 2.948219 5.622150 4.180883 2.670523 11 12 13 14 15 11 C 0.000000 12 H 2.727949 0.000000 13 H 4.671847 2.482078 0.000000 14 S 2.738927 4.934176 6.158175 0.000000 15 H 1.110319 2.434520 4.745987 3.533651 0.000000 16 H 1.109795 3.334108 5.227454 3.249377 1.808924 17 H 2.961506 4.990652 5.895596 2.434919 4.067804 18 O 1.432481 3.938910 5.739968 1.680482 2.000528 19 O 3.513848 5.066901 5.975551 1.459120 4.089977 16 17 18 19 16 H 0.000000 17 H 2.747770 0.000000 18 O 2.036772 2.900177 0.000000 19 O 4.311464 3.588743 2.601741 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 2.798609 -0.940755 -0.172677 2 6 0 1.587473 -1.426234 0.323411 3 6 0 0.510028 -0.550488 0.524111 4 6 0 0.654751 0.816754 0.217543 5 6 0 1.870097 1.292731 -0.291167 6 6 0 2.941466 0.417253 -0.480474 7 1 0 -0.875222 -2.135113 1.048224 8 1 0 3.633949 -1.622702 -0.325882 9 1 0 1.478538 -2.484564 0.551910 10 6 0 -0.806727 -1.033520 1.020508 11 6 0 -0.486801 1.756636 0.458952 12 1 0 1.979731 2.346112 -0.546258 13 1 0 3.884818 0.789439 -0.875076 14 16 0 -2.113093 -0.374065 -0.104079 15 1 0 -0.386422 2.709000 -0.102951 16 1 0 -0.595202 1.981938 1.540216 17 1 0 -1.017983 -0.685146 2.048312 18 8 0 -1.762852 1.263717 0.033832 19 8 0 -1.825409 -0.877240 -1.443140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9480180 0.7916947 0.6614687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4373227117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002640 -0.000414 -0.000651 Ang= -0.32 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) = -0.766513939566E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000293090 0.000061480 -0.000037248 2 6 0.000364446 -0.000026866 -0.000368298 3 6 0.002494039 0.000066538 -0.001062868 4 6 -0.000275084 -0.000284428 -0.000408847 5 6 -0.000043532 -0.000161071 0.000259785 6 6 0.000178164 -0.000150980 0.000076258 7 1 -0.000448418 0.000011371 0.000026818 8 1 -0.000018394 -0.000031620 0.000034274 9 1 0.000043079 -0.000017828 0.000200472 10 6 -0.000090584 0.000612527 0.002025833 11 6 -0.001197481 0.001390671 0.000542483 12 1 -0.000016920 -0.000041303 -0.000119769 13 1 -0.000098132 -0.000013123 -0.000011667 14 16 -0.002192007 -0.000360586 0.000860246 15 1 0.000093051 -0.000152058 0.000101740 16 1 -0.000177761 0.000110472 -0.000189244 17 1 -0.000781197 -0.000049510 0.000715330 18 8 0.002291928 -0.000851864 -0.000821008 19 8 0.000167892 -0.000111821 -0.001824291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494039 RMS 0.000767306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007022651 RMS 0.001305272 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 DE= -6.91D-05 DEPred=-4.71D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 1.6686D+00 2.2155D-01 Trust test= 1.47D+00 RLast= 7.38D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.00791 0.01266 0.01791 0.02003 Eigenvalues --- 0.02108 0.02137 0.02159 0.02286 0.02294 Eigenvalues --- 0.02944 0.04930 0.06188 0.07891 0.09932 Eigenvalues --- 0.10993 0.13384 0.14621 0.15975 0.16000 Eigenvalues --- 0.16000 0.16018 0.16601 0.17697 0.21788 Eigenvalues --- 0.22003 0.22562 0.23348 0.23701 0.24875 Eigenvalues --- 0.25174 0.28523 0.32947 0.33627 0.33676 Eigenvalues --- 0.33688 0.33707 0.34347 0.38670 0.39866 Eigenvalues --- 0.41284 0.41736 0.42217 0.44714 0.48534 Eigenvalues --- 0.49059 0.50056 0.58720 0.79107 1.94774 Eigenvalues --- 6.73622 RFO step: Lambda=-6.05507945D-05 EMin= 6.48702561D-03 Quartic linear search produced a step of 0.89631. Iteration 1 RMS(Cart)= 0.01294070 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00027002 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 0.00036 0.00008 0.00043 0.00050 2.63844 R2 2.64517 0.00014 0.00007 -0.00031 -0.00023 2.64493 R3 2.05826 0.00004 -0.00004 0.00006 0.00002 2.05827 R4 2.65108 -0.00015 -0.00065 0.00024 -0.00041 2.65067 R5 2.05637 0.00003 -0.00016 0.00000 -0.00016 2.05620 R6 2.66195 -0.00016 -0.00065 0.00031 -0.00034 2.66161 R7 2.81155 -0.00196 0.00173 -0.00143 0.00030 2.81185 R8 2.64724 -0.00003 0.00003 0.00052 0.00056 2.64780 R9 2.83131 -0.00015 -0.00120 0.00278 0.00158 2.83289 R10 2.63895 0.00020 -0.00006 0.00040 0.00034 2.63929 R11 2.05859 -0.00004 -0.00005 0.00003 -0.00002 2.05857 R12 2.05637 0.00009 -0.00007 0.00018 0.00011 2.05648 R13 2.08639 -0.00021 0.00041 0.00018 0.00059 2.08698 R14 2.08930 -0.00081 -0.00113 -0.00117 -0.00230 2.08701 R15 2.09820 -0.00013 -0.00053 0.00002 -0.00051 2.09769 R16 2.09721 0.00018 0.00188 -0.00027 0.00161 2.09882 R17 2.70700 -0.00053 -0.00207 0.00154 -0.00053 2.70647 R18 3.17565 -0.00099 0.00146 -0.00331 -0.00185 3.17381 R19 2.75734 -0.00173 0.00026 -0.00004 0.00022 2.75756 A1 2.09913 0.00007 0.00017 -0.00022 -0.00006 2.09907 A2 2.09168 -0.00003 -0.00006 0.00006 0.00000 2.09169 A3 2.09235 -0.00004 -0.00011 0.00016 0.00006 2.09241 A4 2.09449 -0.00023 -0.00077 0.00012 -0.00066 2.09384 A5 2.09407 0.00009 0.00017 -0.00036 -0.00018 2.09389 A6 2.09462 0.00015 0.00060 0.00023 0.00083 2.09545 A7 2.08962 0.00009 0.00095 0.00031 0.00124 2.09086 A8 2.12326 0.00039 -0.00102 -0.00077 -0.00179 2.12147 A9 2.06992 -0.00050 0.00015 0.00049 0.00065 2.07057 A10 2.09203 0.00036 -0.00010 -0.00070 -0.00083 2.09121 A11 2.08924 -0.00254 0.00099 0.00036 0.00134 2.09058 A12 2.10178 0.00218 -0.00098 0.00036 -0.00063 2.10115 A13 2.09649 -0.00037 -0.00047 0.00039 -0.00008 2.09641 A14 2.09544 0.00019 0.00032 0.00001 0.00033 2.09577 A15 2.09124 0.00019 0.00014 -0.00039 -0.00024 2.09100 A16 2.09453 0.00009 0.00024 0.00009 0.00032 2.09485 A17 2.09443 -0.00006 -0.00003 -0.00001 -0.00004 2.09439 A18 2.09419 -0.00003 -0.00021 -0.00007 -0.00028 2.09391 A19 1.96840 -0.00050 -0.00138 -0.00243 -0.00382 1.96459 A20 1.95732 -0.00111 -0.00055 -0.00224 -0.00279 1.95453 A21 1.85376 0.00057 0.00048 0.00148 0.00196 1.85572 A22 1.96888 0.00106 -0.00181 0.00103 -0.00081 1.96807 A23 1.93773 0.00126 -0.00434 0.00031 -0.00403 1.93370 A24 1.99878 -0.00536 0.00356 -0.00054 0.00302 2.00180 A25 1.90473 -0.00036 -0.00056 -0.00030 -0.00087 1.90386 A26 1.79825 0.00317 0.00427 0.00064 0.00490 1.80315 A27 1.84625 0.00036 -0.00056 -0.00128 -0.00183 1.84443 A28 1.95014 0.00117 0.00278 0.00319 0.00597 1.95611 A29 2.14763 -0.00702 0.00010 0.00117 0.00127 2.14890 D1 -0.00767 -0.00020 0.00129 -0.00084 0.00044 -0.00722 D2 3.13112 -0.00058 0.00244 -0.00245 -0.00001 3.13110 D3 3.13977 0.00010 -0.00022 0.00042 0.00020 3.13997 D4 -0.00464 -0.00027 0.00094 -0.00119 -0.00026 -0.00489 D5 0.00043 0.00022 0.00360 0.00163 0.00523 0.00566 D6 -3.13234 0.00017 0.00408 0.00083 0.00492 -3.12742 D7 3.13618 -0.00009 0.00511 0.00037 0.00547 -3.14154 D8 0.00341 -0.00013 0.00559 -0.00043 0.00516 0.00857 D9 0.00486 -0.00022 -0.00708 -0.00146 -0.00854 -0.00368 D10 3.11599 -0.00102 -0.00409 -0.00016 -0.00425 3.11174 D11 -3.13392 0.00016 -0.00823 0.00015 -0.00808 3.14118 D12 -0.02279 -0.00065 -0.00524 0.00145 -0.00379 -0.02658 D13 0.00513 0.00062 0.00802 0.00298 0.01100 0.01612 D14 -3.11936 0.00013 0.01638 0.00160 0.01799 -3.10137 D15 -3.10694 0.00139 0.00514 0.00174 0.00687 -3.10006 D16 0.05176 0.00089 0.01350 0.00036 0.01387 0.06563 D17 -0.15997 0.00069 -0.01965 -0.00073 -0.02039 -0.18035 D18 1.93197 0.00027 -0.02040 -0.00214 -0.02254 1.90943 D19 2.95150 -0.00010 -0.01668 0.00055 -0.01613 2.93537 D20 -1.23975 -0.00052 -0.01743 -0.00086 -0.01828 -1.25803 D21 -0.01237 -0.00061 -0.00317 -0.00220 -0.00537 -0.01774 D22 3.12230 -0.00026 -0.00383 -0.00067 -0.00450 3.11780 D23 3.11199 -0.00016 -0.01159 -0.00081 -0.01239 3.09960 D24 -0.03652 0.00019 -0.01225 0.00072 -0.01152 -0.04804 D25 -2.82094 0.00185 -0.00307 0.00523 0.00216 -2.81878 D26 1.31797 0.00060 0.00227 0.00463 0.00688 1.32486 D27 -0.77135 0.00296 0.00371 0.00645 0.01015 -0.76120 D28 0.33785 0.00137 0.00533 0.00386 0.00920 0.34705 D29 -1.80642 0.00012 0.01067 0.00325 0.01392 -1.79250 D30 2.38745 0.00248 0.01212 0.00507 0.01719 2.40464 D31 0.00962 0.00019 -0.00264 -0.00009 -0.00273 0.00689 D32 -3.14080 0.00023 -0.00312 0.00071 -0.00241 3.13997 D33 -3.12507 -0.00016 -0.00198 -0.00162 -0.00360 -3.12867 D34 0.00770 -0.00012 -0.00246 -0.00082 -0.00328 0.00442 D35 0.43320 0.00000 -0.02182 -0.01388 -0.03571 0.39749 D36 2.57792 0.00045 -0.01911 -0.01246 -0.03155 2.54637 D37 -1.70650 0.00151 -0.01816 -0.01301 -0.03118 -1.73767 D38 -1.58804 0.00116 0.01695 0.01377 0.03072 -1.55733 Item Value Threshold Converged? Maximum Force 0.007023 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.050586 0.001800 NO RMS Displacement 0.013000 0.001200 NO Predicted change in Energy=-4.791296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286435 -2.798116 0.301565 2 6 0 -1.942088 -2.817127 -0.074938 3 6 0 -1.276107 -1.615048 -0.355961 4 6 0 -1.968864 -0.392393 -0.261242 5 6 0 -3.313703 -0.382250 0.131876 6 6 0 -3.971970 -1.582561 0.408589 7 1 0 0.658690 -2.567014 -0.568251 8 1 0 -3.802029 -3.732847 0.517849 9 1 0 -1.411159 -3.764151 -0.147135 10 6 0 0.165497 -1.591182 -0.723733 11 6 0 -1.271586 0.887580 -0.611645 12 1 0 -3.847303 0.562582 0.228018 13 1 0 -5.016073 -1.571874 0.715193 14 16 0 0.999590 -0.323776 0.323826 15 1 0 -1.782925 1.782169 -0.198785 16 1 0 -1.179709 0.997798 -1.712983 17 1 0 0.316791 -1.332775 -1.786760 18 8 0 0.060595 1.003075 -0.098663 19 8 0 0.803038 -0.713741 1.716186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.423512 1.402674 0.000000 4 C 2.800045 2.432028 1.408464 0.000000 5 C 2.421971 2.802271 2.430961 1.401155 0.000000 6 C 1.399638 2.424536 2.802368 2.424377 1.396650 7 H 4.046481 2.658940 2.166737 3.424511 4.587295 8 H 1.089191 2.156229 3.410117 3.889230 3.407922 9 H 2.156668 1.088096 2.163444 3.419476 3.890344 10 C 3.797863 2.523051 1.487968 2.491283 3.781324 11 C 4.298596 3.802956 2.515659 1.499102 2.517049 12 H 3.407973 3.891537 3.419672 2.163304 1.089349 13 H 2.160186 3.409450 3.890576 3.410291 2.157204 14 S 4.949027 3.876761 2.703385 3.026340 4.317957 15 H 4.846638 4.603714 3.438408 2.183390 2.671578 16 H 4.785986 4.221145 2.945805 2.159386 3.140377 17 H 4.414926 3.199401 2.159673 2.904435 4.214872 18 O 5.080536 4.313379 2.950855 2.468292 3.654882 19 O 4.803078 3.894621 3.070667 3.420077 4.423514 6 7 8 9 10 6 C 0.000000 7 H 4.833878 0.000000 8 H 2.159757 4.736750 0.000000 9 H 3.409680 2.427911 2.481823 0.000000 10 C 4.289622 1.104383 4.676485 2.745925 0.000000 11 C 3.799282 3.957533 5.387693 4.676949 2.867408 12 H 2.156336 5.543680 4.305434 4.979575 4.652643 13 H 1.088243 5.902582 2.486493 4.306402 5.377690 14 S 5.129145 2.438058 5.891939 4.227256 1.843749 15 H 4.059831 5.001337 5.916565 5.559006 3.930828 16 H 4.353853 4.171092 5.850827 5.018128 3.080748 17 H 4.824460 1.767769 5.294926 3.403788 1.104396 18 O 4.817094 3.650173 6.142386 4.989474 2.670559 19 O 5.026466 2.945184 5.635393 4.204716 2.670125 11 12 13 14 15 11 C 0.000000 12 H 2.728548 0.000000 13 H 4.672323 2.481788 0.000000 14 S 2.738745 4.928202 6.156226 0.000000 15 H 1.110050 2.435407 4.747443 3.528528 0.000000 16 H 1.110645 3.327605 5.216986 3.262590 1.808839 17 H 2.972172 4.999139 5.895454 2.436979 4.078400 18 O 1.432200 3.946191 5.750242 1.679506 2.003891 19 O 3.505295 5.046713 5.966610 1.459237 4.072331 16 17 18 19 16 H 0.000000 17 H 2.770654 0.000000 18 O 2.035783 2.893355 0.000000 19 O 4.315072 3.590303 2.606214 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 2.805247 -0.932788 -0.165981 2 6 0 1.595409 -1.423194 0.329177 3 6 0 0.511736 -0.553041 0.518861 4 6 0 0.650459 0.814718 0.212655 5 6 0 1.863765 1.294803 -0.297877 6 6 0 2.939813 0.423859 -0.482826 7 1 0 -0.868344 -2.146620 1.019492 8 1 0 3.645904 -1.609975 -0.311061 9 1 0 1.493095 -2.480558 0.564691 10 6 0 -0.804621 -1.044128 1.008848 11 6 0 -0.490898 1.753531 0.464139 12 1 0 1.968614 2.347671 -0.557026 13 1 0 3.880619 0.798929 -0.880918 14 16 0 -2.112281 -0.378387 -0.107495 15 1 0 -0.396664 2.704973 -0.099855 16 1 0 -0.582912 1.981083 1.547322 17 1 0 -1.011885 -0.711224 2.041276 18 8 0 -1.773113 1.257703 0.062548 19 8 0 -1.821560 -0.861784 -1.453296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502240 0.7906481 0.6614622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278512984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002403 -0.000087 -0.001163 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) = -0.767231648085E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142823 0.000009488 -0.000086046 2 6 -0.000042265 0.000020353 0.000029133 3 6 0.002482659 0.000135829 -0.001321550 4 6 -0.000438255 0.000046955 -0.000447738 5 6 0.000186673 -0.000239859 0.000167036 6 6 0.000209034 -0.000007714 0.000115610 7 1 -0.000286587 -0.000061377 -0.000244664 8 1 0.000002910 -0.000020593 0.000063135 9 1 0.000082598 -0.000007689 0.000244499 10 6 -0.000469115 -0.000377675 0.002570414 11 6 -0.001643572 0.000821949 0.000252573 12 1 0.000014352 -0.000038882 -0.000145079 13 1 -0.000098249 -0.000015968 -0.000085331 14 16 -0.001741031 0.000064857 0.000642760 15 1 0.000323678 -0.000120725 0.000281572 16 1 -0.000068312 0.000171543 0.000096513 17 1 -0.000366438 0.000299551 0.000280524 18 8 0.002027686 -0.000639722 -0.000423976 19 8 -0.000032944 -0.000040320 -0.001989382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570414 RMS 0.000747546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005889276 RMS 0.001050308 Search for a local minimum. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 28 29 30 31 32 33 DE= -7.18D-05 DEPred=-4.79D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 1.6686D+00 2.6685D-01 Trust test= 1.50D+00 RLast= 8.89D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00858 0.01432 0.01843 0.02002 Eigenvalues --- 0.02111 0.02136 0.02159 0.02267 0.02292 Eigenvalues --- 0.03016 0.05025 0.06137 0.07708 0.09620 Eigenvalues --- 0.10862 0.13608 0.14176 0.15769 0.15999 Eigenvalues --- 0.16000 0.16020 0.16095 0.17920 0.21991 Eigenvalues --- 0.22061 0.22694 0.23113 0.23550 0.24920 Eigenvalues --- 0.25181 0.28696 0.32787 0.33647 0.33680 Eigenvalues --- 0.33687 0.33710 0.34352 0.38706 0.39962 Eigenvalues --- 0.41245 0.41729 0.42429 0.44792 0.47424 Eigenvalues --- 0.48548 0.50171 0.58977 0.72505 2.10002 Eigenvalues --- 5.92594 RFO step: Lambda=-6.73281942D-05 EMin= 4.18798162D-03 Quartic linear search produced a step of 0.94473. Iteration 1 RMS(Cart)= 0.01467118 RMS(Int)= 0.00019893 Iteration 2 RMS(Cart)= 0.00055756 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00007 0.00048 -0.00016 0.00031 2.63875 R2 2.64493 -0.00005 -0.00022 -0.00022 -0.00044 2.64449 R3 2.05827 0.00003 0.00002 -0.00002 -0.00001 2.05827 R4 2.65067 0.00009 -0.00038 -0.00021 -0.00060 2.65007 R5 2.05620 0.00003 -0.00015 -0.00006 -0.00021 2.05599 R6 2.66161 0.00058 -0.00032 -0.00012 -0.00045 2.66117 R7 2.81185 -0.00173 0.00028 -0.00140 -0.00112 2.81073 R8 2.64780 -0.00023 0.00053 -0.00059 -0.00007 2.64773 R9 2.83289 -0.00004 0.00150 -0.00222 -0.00073 2.83217 R10 2.63929 -0.00002 0.00032 -0.00028 0.00005 2.63933 R11 2.05857 -0.00005 -0.00002 -0.00009 -0.00011 2.05846 R12 2.05648 0.00007 0.00010 0.00007 0.00017 2.05665 R13 2.08698 -0.00011 0.00056 -0.00038 0.00018 2.08716 R14 2.08701 -0.00025 -0.00217 0.00057 -0.00160 2.08540 R15 2.09769 -0.00014 -0.00048 -0.00056 -0.00104 2.09665 R16 2.09882 -0.00008 0.00152 0.00049 0.00201 2.10083 R17 2.70647 -0.00045 -0.00050 0.00063 0.00012 2.70659 R18 3.17381 -0.00135 -0.00174 -0.00257 -0.00431 3.16950 R19 2.75756 -0.00188 0.00021 -0.00153 -0.00132 2.75624 A1 2.09907 0.00000 -0.00006 -0.00028 -0.00034 2.09873 A2 2.09169 0.00000 0.00000 0.00003 0.00004 2.09173 A3 2.09241 0.00000 0.00005 0.00025 0.00031 2.09271 A4 2.09384 0.00008 -0.00062 0.00024 -0.00040 2.09344 A5 2.09389 -0.00004 -0.00017 -0.00007 -0.00023 2.09366 A6 2.09545 -0.00004 0.00079 -0.00017 0.00062 2.09608 A7 2.09086 -0.00025 0.00117 -0.00001 0.00114 2.09200 A8 2.12147 -0.00026 -0.00169 -0.00116 -0.00285 2.11863 A9 2.07057 0.00049 0.00061 0.00119 0.00180 2.07237 A10 2.09121 0.00007 -0.00078 -0.00025 -0.00106 2.09015 A11 2.09058 -0.00068 0.00126 0.00271 0.00397 2.09455 A12 2.10115 0.00062 -0.00060 -0.00247 -0.00308 2.09807 A13 2.09641 0.00002 -0.00008 0.00041 0.00032 2.09673 A14 2.09577 -0.00004 0.00031 -0.00025 0.00006 2.09583 A15 2.09100 0.00003 -0.00023 -0.00015 -0.00038 2.09062 A16 2.09485 0.00006 0.00030 -0.00005 0.00025 2.09510 A17 2.09439 -0.00004 -0.00004 0.00016 0.00013 2.09452 A18 2.09391 -0.00002 -0.00026 -0.00012 -0.00038 2.09353 A19 1.96459 -0.00024 -0.00360 0.00168 -0.00194 1.96265 A20 1.95453 -0.00057 -0.00264 -0.00236 -0.00501 1.94952 A21 1.85572 0.00029 0.00185 0.00046 0.00229 1.85801 A22 1.96807 0.00051 -0.00077 -0.00155 -0.00235 1.96571 A23 1.93370 0.00126 -0.00381 0.00027 -0.00355 1.93016 A24 2.00180 -0.00352 0.00285 0.00225 0.00510 2.00690 A25 1.90386 -0.00021 -0.00082 -0.00169 -0.00253 1.90134 A26 1.80315 0.00225 0.00463 0.00128 0.00591 1.80906 A27 1.84443 -0.00024 -0.00173 -0.00062 -0.00234 1.84209 A28 1.95611 0.00066 0.00564 0.00309 0.00873 1.96483 A29 2.14890 -0.00589 0.00120 0.00337 0.00457 2.15347 D1 -0.00722 -0.00020 0.00042 0.00006 0.00047 -0.00675 D2 3.13110 -0.00057 -0.00001 -0.00102 -0.00104 3.13007 D3 3.13997 0.00010 0.00019 -0.00053 -0.00035 3.13962 D4 -0.00489 -0.00028 -0.00024 -0.00161 -0.00185 -0.00675 D5 0.00566 0.00017 0.00494 -0.00176 0.00318 0.00884 D6 -3.12742 0.00013 0.00464 -0.00142 0.00323 -3.12420 D7 -3.14154 -0.00012 0.00517 -0.00116 0.00400 -3.13753 D8 0.00857 -0.00017 0.00487 -0.00083 0.00405 0.01262 D9 -0.00368 -0.00014 -0.00807 0.00278 -0.00529 -0.00897 D10 3.11174 -0.00099 -0.00401 0.00337 -0.00065 3.11109 D11 3.14118 0.00023 -0.00764 0.00386 -0.00378 3.13741 D12 -0.02658 -0.00062 -0.00358 0.00445 0.00086 -0.02572 D13 0.01612 0.00052 0.01039 -0.00394 0.00645 0.02257 D14 -3.10137 0.00008 0.01700 -0.00364 0.01338 -3.08799 D15 -3.10006 0.00135 0.00649 -0.00448 0.00201 -3.09805 D16 0.06563 0.00092 0.01310 -0.00417 0.00893 0.07456 D17 -0.18035 0.00084 -0.01926 0.00083 -0.01843 -0.19879 D18 1.90943 0.00064 -0.02129 0.00093 -0.02036 1.88907 D19 2.93537 -0.00001 -0.01524 0.00139 -0.01386 2.92151 D20 -1.25803 -0.00021 -0.01727 0.00149 -0.01578 -1.27382 D21 -0.01774 -0.00055 -0.00508 0.00226 -0.00281 -0.02056 D22 3.11780 -0.00020 -0.00425 0.00293 -0.00132 3.11647 D23 3.09960 -0.00013 -0.01170 0.00203 -0.00965 3.08995 D24 -0.04804 0.00022 -0.01088 0.00270 -0.00816 -0.05621 D25 -2.81878 0.00179 0.00204 0.01383 0.01587 -2.80291 D26 1.32486 0.00077 0.00650 0.01694 0.02343 1.34829 D27 -0.76120 0.00260 0.00959 0.01598 0.02557 -0.73562 D28 0.34705 0.00136 0.00869 0.01410 0.02280 0.36985 D29 -1.79250 0.00034 0.01315 0.01722 0.03036 -1.76214 D30 2.40464 0.00217 0.01624 0.01625 0.03250 2.43714 D31 0.00689 0.00020 -0.00258 0.00058 -0.00199 0.00490 D32 3.13997 0.00025 -0.00228 0.00025 -0.00203 3.13794 D33 -3.12867 -0.00014 -0.00340 -0.00009 -0.00347 -3.13214 D34 0.00442 -0.00009 -0.00310 -0.00042 -0.00352 0.00090 D35 0.39749 0.00069 -0.03374 -0.01821 -0.05197 0.34553 D36 2.54637 0.00086 -0.02981 -0.01792 -0.04770 2.49867 D37 -1.73767 0.00146 -0.02945 -0.01950 -0.04896 -1.78663 D38 -1.55733 0.00153 0.02902 0.01018 0.03920 -1.51813 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.065400 0.001800 NO RMS Displacement 0.014869 0.001200 NO Predicted change in Energy=-5.150224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.288821 -2.799110 0.292415 2 6 0 -1.943387 -2.818420 -0.080787 3 6 0 -1.274447 -1.615786 -0.350600 4 6 0 -1.965258 -0.392391 -0.254721 5 6 0 -3.310645 -0.382275 0.136394 6 6 0 -3.971389 -1.582786 0.406376 7 1 0 0.658620 -2.571084 -0.544471 8 1 0 -3.807314 -3.734247 0.499814 9 1 0 -1.414402 -3.766048 -0.157497 10 6 0 0.167915 -1.596092 -0.713213 11 6 0 -1.273197 0.888944 -0.608816 12 1 0 -3.843494 0.562662 0.234982 13 1 0 -5.015496 -1.571249 0.713259 14 16 0 1.004906 -0.318501 0.318820 15 1 0 -1.777361 1.779165 -0.179496 16 1 0 -1.210142 1.007195 -1.712419 17 1 0 0.317435 -1.351126 -1.778789 18 8 0 0.073178 1.000811 -0.133271 19 8 0 0.807546 -0.691315 1.715025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396369 0.000000 3 C 2.423103 1.402359 0.000000 4 C 2.800620 2.432354 1.408228 0.000000 5 C 2.421964 2.802029 2.429982 1.401120 0.000000 6 C 1.399404 2.424235 2.801356 2.424592 1.396674 7 H 4.041616 2.654546 2.164932 3.422775 4.583614 8 H 1.089187 2.156399 3.409764 3.889792 3.408000 9 H 2.156580 1.087983 2.163447 3.419716 3.889991 10 C 3.795729 2.520247 1.487375 2.491894 3.780947 11 C 4.298453 3.804277 2.518005 1.498717 2.514464 12 H 3.407708 3.891251 3.418851 2.163263 1.089291 13 H 2.160129 3.409369 3.889630 3.410372 2.157070 14 S 4.958852 3.886092 2.706755 3.025935 4.319875 15 H 4.844359 4.601641 3.436261 2.180968 2.668814 16 H 4.777889 4.223175 2.956132 2.157296 3.124236 17 H 4.403593 3.185511 2.154962 2.907344 4.215396 18 O 5.091527 4.319238 2.951254 2.472041 3.665502 19 O 4.821498 3.913713 3.075086 3.414337 4.421208 6 7 8 9 10 6 C 0.000000 7 H 4.828853 0.000000 8 H 2.159730 4.731600 0.000000 9 H 3.409218 2.423862 2.481753 0.000000 10 C 4.288064 1.104479 4.673926 2.742491 0.000000 11 C 3.797407 3.963313 5.387458 4.678951 2.874562 12 H 2.156080 5.540482 4.305214 4.979183 4.653031 13 H 1.088334 5.897215 2.486729 4.306186 5.376168 14 S 5.135133 2.437071 5.904027 4.238574 1.843335 15 H 4.057058 4.999187 5.914379 5.557123 3.932087 16 H 4.338407 4.202434 5.841279 5.024276 3.110395 17 H 4.818986 1.768684 5.280611 3.385217 1.103548 18 O 4.829566 3.642836 6.154655 4.993638 2.662557 19 O 5.034432 2.942964 5.659780 4.230529 2.669099 11 12 13 14 15 11 C 0.000000 12 H 2.724864 0.000000 13 H 4.669608 2.481111 0.000000 14 S 2.740107 4.928535 6.161996 0.000000 15 H 1.109500 2.433224 4.744239 3.519876 0.000000 16 H 1.111710 3.305227 5.197404 3.284789 1.807630 17 H 2.986112 5.003118 5.890578 2.436985 4.092021 18 O 1.432266 3.958271 5.764261 1.677225 2.008101 19 O 3.496706 5.039361 5.973746 1.458538 4.046508 16 17 18 19 16 H 0.000000 17 H 2.810619 0.000000 18 O 2.034862 2.880798 0.000000 19 O 4.324740 3.589192 2.611280 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 2.812968 -0.927520 -0.160374 2 6 0 1.602801 -1.422098 0.330273 3 6 0 0.514231 -0.556489 0.510124 4 6 0 0.648574 0.811774 0.205306 5 6 0 1.861831 1.295363 -0.301928 6 6 0 2.942045 0.428416 -0.481477 7 1 0 -0.860936 -2.158402 0.989416 8 1 0 3.657975 -1.600896 -0.297701 9 1 0 1.504406 -2.479164 0.568255 10 6 0 -0.800647 -1.055580 0.994158 11 6 0 -0.490195 1.751987 0.460961 12 1 0 1.964138 2.348303 -0.561554 13 1 0 3.882015 0.806562 -0.878886 14 16 0 -2.115256 -0.379806 -0.107213 15 1 0 -0.402715 2.695361 -0.116432 16 1 0 -0.559892 1.996492 1.543208 17 1 0 -1.001804 -0.735957 2.031075 18 8 0 -1.781668 1.251217 0.096663 19 8 0 -1.829425 -0.845032 -1.459691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558297 0.7882700 0.6599873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3774054154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002327 -0.000568 -0.000517 Ang= -0.28 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) = -0.768020003304E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.000049357 -0.000124757 -0.000156435 2 6 -0.000485765 -0.000092561 0.000483489 3 6 0.002471554 0.000214022 -0.001264057 4 6 -0.000535433 -0.000196249 -0.000450370 5 6 -0.000000655 -0.000282512 0.000195108 6 6 0.000063633 0.000082300 0.000227675 7 1 -0.000154289 -0.000081833 -0.000371189 8 1 0.000013799 -0.000008304 0.000105108 9 1 0.000111901 -0.000040457 0.000212011 10 6 -0.000205961 -0.000729846 0.002720402 11 6 -0.001602419 0.000748795 -0.000323396 12 1 -0.000006630 0.000000960 -0.000108878 13 1 -0.000089659 -0.000033757 -0.000155846 14 16 -0.001633995 -0.000116708 -0.000311054 15 1 0.000589388 0.000160322 0.000578804 16 1 0.000242561 0.000154849 0.000436747 17 1 0.000093401 0.000465267 -0.000190341 18 8 0.001475798 -0.000082875 -0.000183415 19 8 -0.000297872 -0.000036656 -0.001444363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720402 RMS 0.000711959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006843157 RMS 0.001128738 Search for a local minimum. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 28 29 30 31 32 33 34 DE= -7.88D-05 DEPred=-5.15D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.6686D+00 3.6692D-01 Trust test= 1.53D+00 RLast= 1.22D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00843 0.01350 0.01922 0.02002 Eigenvalues --- 0.02111 0.02134 0.02160 0.02240 0.02294 Eigenvalues --- 0.03038 0.04990 0.05973 0.07541 0.09734 Eigenvalues --- 0.10977 0.13734 0.14151 0.15713 0.15999 Eigenvalues --- 0.16001 0.16020 0.16047 0.18700 0.21994 Eigenvalues --- 0.22107 0.22785 0.23460 0.23677 0.24949 Eigenvalues --- 0.25511 0.28976 0.32708 0.33647 0.33683 Eigenvalues --- 0.33686 0.33720 0.34583 0.38712 0.39984 Eigenvalues --- 0.41012 0.41800 0.42551 0.45097 0.46821 Eigenvalues --- 0.48561 0.50253 0.59114 0.68771 2.06943 Eigenvalues --- 5.69023 RFO step: Lambda=-7.20368788D-05 EMin= 2.82579958D-03 Quartic linear search produced a step of 0.82310. Iteration 1 RMS(Cart)= 0.01569857 RMS(Int)= 0.00023389 Iteration 2 RMS(Cart)= 0.00068948 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 0.00002 0.00026 0.00014 0.00039 2.63915 R2 2.64449 0.00000 -0.00036 0.00001 -0.00036 2.64413 R3 2.05827 0.00002 -0.00001 0.00004 0.00003 2.05830 R4 2.65007 0.00056 -0.00049 0.00068 0.00019 2.65026 R5 2.05599 0.00007 -0.00018 0.00016 -0.00001 2.05598 R6 2.66117 0.00113 -0.00037 0.00073 0.00036 2.66153 R7 2.81073 -0.00079 -0.00092 -0.00153 -0.00245 2.80828 R8 2.64773 0.00007 -0.00005 0.00096 0.00091 2.64864 R9 2.83217 0.00044 -0.00060 0.00309 0.00249 2.83466 R10 2.63933 -0.00002 0.00004 0.00012 0.00016 2.63949 R11 2.05846 -0.00001 -0.00009 0.00014 0.00005 2.05851 R12 2.05665 0.00004 0.00014 0.00011 0.00025 2.05690 R13 2.08716 -0.00005 0.00015 -0.00004 0.00011 2.08727 R14 2.08540 0.00030 -0.00132 0.00022 -0.00110 2.08430 R15 2.09665 0.00008 -0.00086 0.00037 -0.00048 2.09617 R16 2.10083 -0.00040 0.00166 -0.00034 0.00131 2.10214 R17 2.70659 -0.00109 0.00010 0.00101 0.00112 2.70771 R18 3.16950 -0.00143 -0.00355 -0.00146 -0.00501 3.16448 R19 2.75624 -0.00133 -0.00109 -0.00034 -0.00142 2.75481 A1 2.09873 0.00005 -0.00028 -0.00023 -0.00052 2.09821 A2 2.09173 -0.00002 0.00003 0.00007 0.00011 2.09184 A3 2.09271 -0.00003 0.00025 0.00016 0.00041 2.09312 A4 2.09344 0.00031 -0.00033 0.00073 0.00040 2.09384 A5 2.09366 -0.00014 -0.00019 -0.00036 -0.00055 2.09311 A6 2.09608 -0.00017 0.00051 -0.00038 0.00014 2.09622 A7 2.09200 -0.00062 0.00094 -0.00043 0.00050 2.09250 A8 2.11863 -0.00031 -0.00234 -0.00126 -0.00360 2.11502 A9 2.07237 0.00092 0.00148 0.00170 0.00318 2.07555 A10 2.09015 0.00008 -0.00087 -0.00051 -0.00139 2.08876 A11 2.09455 -0.00037 0.00327 0.00220 0.00546 2.10000 A12 2.09807 0.00031 -0.00253 -0.00158 -0.00412 2.09395 A13 2.09673 0.00014 0.00026 0.00064 0.00090 2.09763 A14 2.09583 -0.00009 0.00005 -0.00014 -0.00009 2.09574 A15 2.09062 -0.00004 -0.00031 -0.00050 -0.00081 2.08981 A16 2.09510 0.00003 0.00021 -0.00014 0.00006 2.09516 A17 2.09452 -0.00004 0.00011 0.00009 0.00019 2.09472 A18 2.09353 0.00001 -0.00031 0.00006 -0.00026 2.09328 A19 1.96265 -0.00009 -0.00159 -0.00045 -0.00205 1.96060 A20 1.94952 0.00008 -0.00412 -0.00211 -0.00624 1.94328 A21 1.85801 0.00001 0.00189 0.00046 0.00233 1.86034 A22 1.96571 0.00072 -0.00194 0.00099 -0.00098 1.96473 A23 1.93016 0.00162 -0.00292 0.00154 -0.00138 1.92877 A24 2.00690 -0.00376 0.00420 0.00019 0.00438 2.01128 A25 1.90134 -0.00016 -0.00208 0.00058 -0.00151 1.89983 A26 1.80906 0.00199 0.00486 -0.00139 0.00346 1.81251 A27 1.84209 -0.00040 -0.00192 -0.00222 -0.00413 1.83796 A28 1.96483 -0.00004 0.00719 0.00132 0.00850 1.97334 A29 2.15347 -0.00684 0.00376 0.00137 0.00514 2.15861 D1 -0.00675 -0.00022 0.00039 -0.00071 -0.00033 -0.00708 D2 3.13007 -0.00055 -0.00085 -0.00108 -0.00193 3.12813 D3 3.13962 0.00008 -0.00029 -0.00028 -0.00056 3.13906 D4 -0.00675 -0.00025 -0.00153 -0.00064 -0.00217 -0.00891 D5 0.00884 0.00015 0.00262 -0.00147 0.00115 0.00999 D6 -3.12420 0.00011 0.00266 -0.00166 0.00100 -3.12320 D7 -3.13753 -0.00015 0.00329 -0.00191 0.00138 -3.13615 D8 0.01262 -0.00020 0.00333 -0.00210 0.00123 0.01385 D9 -0.00897 -0.00008 -0.00435 0.00326 -0.00109 -0.01006 D10 3.11109 -0.00098 -0.00054 0.00413 0.00358 3.11467 D11 3.13741 0.00026 -0.00311 0.00362 0.00051 3.13792 D12 -0.02572 -0.00065 0.00071 0.00449 0.00519 -0.02053 D13 0.02257 0.00045 0.00531 -0.00364 0.00167 0.02425 D14 -3.08799 -0.00007 0.01101 -0.00750 0.00353 -3.08446 D15 -3.09805 0.00134 0.00165 -0.00445 -0.00282 -3.10087 D16 0.07456 0.00083 0.00735 -0.00831 -0.00096 0.07360 D17 -0.19879 0.00085 -0.01517 0.00157 -0.01360 -0.21239 D18 1.88907 0.00085 -0.01676 0.00037 -0.01638 1.87269 D19 2.92151 -0.00006 -0.01140 0.00241 -0.00900 2.91251 D20 -1.27382 -0.00006 -0.01299 0.00121 -0.01178 -1.28560 D21 -0.02056 -0.00053 -0.00232 0.00146 -0.00086 -0.02142 D22 3.11647 -0.00022 -0.00109 0.00182 0.00072 3.11719 D23 3.08995 -0.00003 -0.00795 0.00539 -0.00254 3.08741 D24 -0.05621 0.00028 -0.00672 0.00575 -0.00096 -0.05717 D25 -2.80291 0.00212 0.01307 0.01674 0.02980 -2.77310 D26 1.34829 0.00064 0.01929 0.01417 0.03345 1.38174 D27 -0.73562 0.00256 0.02105 0.01578 0.03683 -0.69879 D28 0.36985 0.00161 0.01877 0.01284 0.03162 0.40147 D29 -1.76214 0.00013 0.02499 0.01028 0.03526 -1.72688 D30 2.43714 0.00205 0.02675 0.01189 0.03865 2.47578 D31 0.00490 0.00023 -0.00164 0.00109 -0.00054 0.00436 D32 3.13794 0.00027 -0.00167 0.00128 -0.00039 3.13756 D33 -3.13214 -0.00008 -0.00286 0.00073 -0.00212 -3.13426 D34 0.00090 -0.00004 -0.00289 0.00093 -0.00197 -0.00107 D35 0.34553 0.00096 -0.04277 -0.01423 -0.05703 0.28850 D36 2.49867 0.00104 -0.03927 -0.01388 -0.05312 2.44555 D37 -1.78663 0.00154 -0.04030 -0.01469 -0.05499 -1.84162 D38 -1.51813 0.00161 0.03226 0.00641 0.03867 -1.47946 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.064500 0.001800 NO RMS Displacement 0.015933 0.001200 NO Predicted change in Energy=-5.621265D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.290568 -2.800532 0.286244 2 6 0 -1.943254 -2.819372 -0.080930 3 6 0 -1.272259 -1.616518 -0.345123 4 6 0 -1.962555 -0.392458 -0.251245 5 6 0 -3.309955 -0.383439 0.134649 6 6 0 -3.972532 -1.584068 0.400016 7 1 0 0.656518 -2.577570 -0.524381 8 1 0 -3.810490 -3.735979 0.488694 9 1 0 -1.414277 -3.767147 -0.155750 10 6 0 0.169573 -1.602716 -0.704785 11 6 0 -1.274953 0.893598 -0.602495 12 1 0 -3.843798 0.561151 0.231429 13 1 0 -5.017892 -1.572110 0.703062 14 16 0 1.011321 -0.314840 0.309138 15 1 0 -1.767087 1.777540 -0.147662 16 1 0 -1.241622 1.028967 -1.706127 17 1 0 0.314511 -1.371272 -1.773410 18 8 0 0.086310 0.997203 -0.167403 19 8 0 0.817257 -0.672091 1.709083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396577 0.000000 3 C 2.423651 1.402459 0.000000 4 C 2.802024 2.432959 1.408419 0.000000 5 C 2.421920 2.801448 2.429582 1.401600 0.000000 6 C 1.399215 2.423892 2.801385 2.425713 1.396760 7 H 4.035631 2.648384 2.162392 3.421821 4.580550 8 H 1.089204 2.156666 3.410276 3.891209 3.408138 9 H 2.156426 1.087977 2.163617 3.420272 3.889397 10 C 3.793347 2.516642 1.486078 2.493270 3.781323 11 C 4.301065 3.808517 2.523278 1.500038 2.513053 12 H 3.407343 3.890703 3.418694 2.163659 1.089315 13 H 2.160186 3.409355 3.889785 3.411358 2.157100 14 S 4.968445 3.892858 2.708720 3.027209 4.325341 15 H 4.844380 4.600770 3.435619 2.181245 2.670201 16 H 4.778367 4.235949 2.975208 2.157980 3.108271 17 H 4.391077 3.171591 2.148951 2.908624 4.213461 18 O 5.102146 4.323523 2.951073 2.477102 3.678590 19 O 4.840347 3.928789 3.078601 3.412980 4.426741 6 7 8 9 10 6 C 0.000000 7 H 4.823864 0.000000 8 H 2.159825 4.724659 0.000000 9 H 3.408721 2.416439 2.481556 0.000000 10 C 4.286953 1.104536 4.670772 2.737660 0.000000 11 C 3.797471 3.973121 5.390049 4.684180 2.885950 12 H 2.155681 5.538562 4.304953 4.978620 4.654672 13 H 1.088466 5.892071 2.487188 4.306018 5.375199 14 S 5.143733 2.437331 5.914921 4.244770 1.842607 15 H 4.057628 4.998276 5.914333 5.555907 3.935374 16 H 4.326853 4.243415 5.841321 5.043431 3.149590 17 H 4.811216 1.769801 5.265415 3.368345 1.102965 18 O 4.843462 3.637523 6.165917 4.995091 2.656180 19 O 5.048508 2.940247 5.682675 4.246966 2.666893 11 12 13 14 15 11 C 0.000000 12 H 2.721197 0.000000 13 H 4.668382 2.480270 0.000000 14 S 2.741979 4.934125 6.171492 0.000000 15 H 1.109244 2.436399 4.744641 3.508030 0.000000 16 H 1.112403 3.277849 5.179769 3.308000 1.807011 17 H 3.004509 5.004516 5.882837 2.436923 4.109881 18 O 1.432856 3.974287 5.780308 1.674573 2.011069 19 O 3.488856 5.042795 5.989246 1.457785 4.015847 16 17 18 19 16 H 0.000000 17 H 2.861333 0.000000 18 O 2.032754 2.870716 0.000000 19 O 4.335463 3.587390 2.615726 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 2.819652 -0.925075 -0.156291 2 6 0 1.607380 -1.422319 0.327001 3 6 0 0.515636 -0.559322 0.500839 4 6 0 0.648263 0.809937 0.198871 5 6 0 1.864003 1.295572 -0.301744 6 6 0 2.947117 0.431084 -0.476275 7 1 0 -0.852647 -2.168511 0.963712 8 1 0 3.667044 -1.596532 -0.288339 9 1 0 1.509791 -2.480025 0.562436 10 6 0 -0.796463 -1.065540 0.981014 11 6 0 -0.489610 1.754514 0.450129 12 1 0 1.966643 2.349103 -0.558930 13 1 0 3.888209 0.811818 -0.868888 14 16 0 -2.118567 -0.380348 -0.104231 15 1 0 -0.411725 2.684105 -0.150052 16 1 0 -0.540401 2.025638 1.527790 17 1 0 -0.989225 -0.756695 2.022162 18 8 0 -1.789222 1.245219 0.126548 19 8 0 -1.840339 -0.832275 -1.461981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9612652 0.7858548 0.6578185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2802813139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001608 -0.000579 -0.000202 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) = -0.768854992550E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208522 -0.000177368 -0.000204202 2 6 -0.000945813 -0.000053896 0.000806505 3 6 0.001487242 0.000539263 -0.000970606 4 6 -0.000357599 0.000175787 -0.000402925 5 6 0.000197825 -0.000306837 0.000073824 6 6 0.000047375 0.000259404 0.000221002 7 1 0.000099794 -0.000034573 -0.000434898 8 1 0.000031371 0.000021564 0.000119425 9 1 0.000108029 -0.000035713 0.000133231 10 6 0.000167733 -0.000839681 0.002571386 11 6 -0.001568956 -0.000101846 -0.000455385 12 1 0.000036971 0.000008884 -0.000070654 13 1 -0.000034179 -0.000040283 -0.000196833 14 16 -0.001200528 -0.000391847 -0.001152848 15 1 0.000634900 0.000114156 0.000742473 16 1 0.000377305 0.000008849 0.000700790 17 1 0.000639800 0.000577717 -0.000614740 18 8 0.000641591 0.000288271 -0.000113296 19 8 -0.000571382 -0.000011852 -0.000752249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571386 RMS 0.000635951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006919429 RMS 0.001134861 Search for a local minimum. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -8.35D-05 DEPred=-5.62D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.6686D+00 4.1117D-01 Trust test= 1.49D+00 RLast= 1.37D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00857 0.01215 0.01935 0.02004 Eigenvalues --- 0.02097 0.02133 0.02162 0.02233 0.02294 Eigenvalues --- 0.02989 0.04954 0.05854 0.07550 0.10232 Eigenvalues --- 0.10850 0.13370 0.14117 0.15883 0.16000 Eigenvalues --- 0.16006 0.16022 0.16066 0.19387 0.21996 Eigenvalues --- 0.22619 0.22683 0.23535 0.24594 0.24958 Eigenvalues --- 0.26278 0.29147 0.32596 0.33650 0.33685 Eigenvalues --- 0.33693 0.33747 0.34280 0.38786 0.40117 Eigenvalues --- 0.41278 0.41888 0.42709 0.44619 0.48454 Eigenvalues --- 0.49478 0.50421 0.59208 0.69979 1.64197 Eigenvalues --- 5.38336 RFO step: Lambda=-9.18621052D-05 EMin= 1.96258642D-03 Quartic linear search produced a step of 1.05907. Iteration 1 RMS(Cart)= 0.02206552 RMS(Int)= 0.00048174 Iteration 2 RMS(Cart)= 0.00139251 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63915 -0.00021 0.00042 -0.00063 -0.00022 2.63893 R2 2.64413 0.00002 -0.00038 -0.00023 -0.00061 2.64353 R3 2.05830 -0.00001 0.00003 -0.00008 -0.00005 2.05825 R4 2.65026 0.00069 0.00020 0.00049 0.00069 2.65095 R5 2.05598 0.00007 -0.00001 0.00009 0.00008 2.05606 R6 2.66153 0.00078 0.00038 -0.00032 0.00006 2.66158 R7 2.80828 0.00051 -0.00260 -0.00045 -0.00305 2.80523 R8 2.64864 -0.00028 0.00096 -0.00068 0.00028 2.64892 R9 2.83466 -0.00061 0.00264 -0.00321 -0.00057 2.83409 R10 2.63949 -0.00022 0.00017 -0.00055 -0.00038 2.63911 R11 2.05851 -0.00002 0.00005 -0.00004 0.00001 2.05852 R12 2.05690 -0.00002 0.00026 -0.00007 0.00019 2.05709 R13 2.08727 0.00000 0.00011 0.00003 0.00015 2.08742 R14 2.08430 0.00080 -0.00117 0.00127 0.00010 2.08440 R15 2.09617 0.00011 -0.00051 0.00026 -0.00026 2.09591 R16 2.10214 -0.00068 0.00139 -0.00130 0.00009 2.10223 R17 2.70771 -0.00170 0.00118 0.00123 0.00241 2.71012 R18 3.16448 -0.00120 -0.00531 -0.00170 -0.00701 3.15747 R19 2.75481 -0.00064 -0.00151 -0.00006 -0.00157 2.75324 A1 2.09821 0.00005 -0.00055 -0.00041 -0.00096 2.09726 A2 2.09184 -0.00002 0.00011 0.00019 0.00031 2.09214 A3 2.09312 -0.00004 0.00043 0.00022 0.00065 2.09377 A4 2.09384 0.00035 0.00043 0.00108 0.00150 2.09534 A5 2.09311 -0.00014 -0.00058 -0.00026 -0.00085 2.09226 A6 2.09622 -0.00022 0.00015 -0.00082 -0.00068 2.09554 A7 2.09250 -0.00085 0.00053 -0.00112 -0.00059 2.09191 A8 2.11502 0.00002 -0.00382 -0.00054 -0.00437 2.11065 A9 2.07555 0.00081 0.00337 0.00161 0.00497 2.08052 A10 2.08876 0.00036 -0.00147 0.00019 -0.00129 2.08747 A11 2.10000 -0.00053 0.00578 0.00292 0.00870 2.10870 A12 2.09395 0.00018 -0.00436 -0.00304 -0.00740 2.08655 A13 2.09763 0.00011 0.00096 0.00078 0.00173 2.09936 A14 2.09574 -0.00011 -0.00010 -0.00060 -0.00069 2.09504 A15 2.08981 0.00000 -0.00086 -0.00018 -0.00103 2.08878 A16 2.09516 -0.00003 0.00007 -0.00040 -0.00034 2.09482 A17 2.09472 -0.00001 0.00020 0.00017 0.00037 2.09509 A18 2.09328 0.00004 -0.00027 0.00024 -0.00003 2.09325 A19 1.96060 0.00026 -0.00217 0.00143 -0.00076 1.95984 A20 1.94328 0.00089 -0.00661 0.00228 -0.00434 1.93894 A21 1.86034 -0.00035 0.00247 -0.00090 0.00155 1.86189 A22 1.96473 0.00063 -0.00104 -0.00122 -0.00228 1.96245 A23 1.92877 0.00168 -0.00146 0.00282 0.00136 1.93013 A24 2.01128 -0.00375 0.00464 0.00080 0.00543 2.01671 A25 1.89983 -0.00002 -0.00160 -0.00056 -0.00216 1.89767 A26 1.81251 0.00187 0.00366 -0.00093 0.00272 1.81523 A27 1.83796 -0.00038 -0.00438 -0.00119 -0.00556 1.83240 A28 1.97334 -0.00080 0.00901 -0.00286 0.00615 1.97948 A29 2.15861 -0.00692 0.00544 -0.00036 0.00508 2.16369 D1 -0.00708 -0.00021 -0.00035 -0.00063 -0.00098 -0.00806 D2 3.12813 -0.00050 -0.00205 -0.00183 -0.00388 3.12425 D3 3.13906 0.00007 -0.00060 0.00032 -0.00027 3.13878 D4 -0.00891 -0.00021 -0.00229 -0.00088 -0.00317 -0.01209 D5 0.00999 0.00012 0.00122 -0.00254 -0.00132 0.00867 D6 -3.12320 0.00009 0.00106 -0.00324 -0.00218 -3.12538 D7 -3.13615 -0.00016 0.00147 -0.00350 -0.00203 -3.13818 D8 0.01385 -0.00020 0.00130 -0.00419 -0.00289 0.01096 D9 -0.01006 -0.00003 -0.00116 0.00482 0.00367 -0.00640 D10 3.11467 -0.00096 0.00379 0.00108 0.00486 3.11954 D11 3.13792 0.00025 0.00054 0.00603 0.00657 -3.13870 D12 -0.02053 -0.00068 0.00550 0.00228 0.00777 -0.01276 D13 0.02425 0.00038 0.00177 -0.00585 -0.00408 0.02017 D14 -3.08446 -0.00012 0.00374 -0.00804 -0.00429 -3.08875 D15 -3.10087 0.00129 -0.00298 -0.00217 -0.00516 -3.10604 D16 0.07360 0.00079 -0.00102 -0.00435 -0.00538 0.06823 D17 -0.21239 0.00071 -0.01441 0.00589 -0.00852 -0.22091 D18 1.87269 0.00105 -0.01735 0.00729 -0.01005 1.86264 D19 2.91251 -0.00023 -0.00953 0.00216 -0.00738 2.90512 D20 -1.28560 0.00012 -0.01247 0.00355 -0.00892 -1.29451 D21 -0.02142 -0.00048 -0.00091 0.00268 0.00177 -0.01965 D22 3.11719 -0.00022 0.00076 0.00317 0.00393 3.12112 D23 3.08741 0.00000 -0.00269 0.00497 0.00228 3.08969 D24 -0.05717 0.00027 -0.00101 0.00545 0.00444 -0.05272 D25 -2.77310 0.00216 0.03157 0.01650 0.04807 -2.72504 D26 1.38174 0.00053 0.03542 0.01603 0.05146 1.43319 D27 -0.69879 0.00237 0.03901 0.01492 0.05392 -0.64487 D28 0.40147 0.00166 0.03349 0.01425 0.04774 0.44921 D29 -1.72688 0.00003 0.03734 0.01378 0.05113 -1.67575 D30 2.47578 0.00186 0.04093 0.01267 0.05360 2.52938 D31 0.00436 0.00022 -0.00057 0.00149 0.00092 0.00528 D32 3.13756 0.00026 -0.00041 0.00219 0.00178 3.13934 D33 -3.13426 -0.00004 -0.00225 0.00101 -0.00123 -3.13549 D34 -0.00107 -0.00001 -0.00208 0.00171 -0.00037 -0.00144 D35 0.28850 0.00111 -0.06040 -0.02075 -0.08117 0.20733 D36 2.44555 0.00098 -0.05626 -0.02248 -0.07872 2.36683 D37 -1.84162 0.00158 -0.05824 -0.02395 -0.08219 -1.92381 D38 -1.47946 0.00159 0.04095 0.01740 0.05835 -1.42111 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.097902 0.001800 NO RMS Displacement 0.022385 0.001200 NO Predicted change in Energy=-7.153272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291916 -2.801583 0.281711 2 6 0 -1.942641 -2.820372 -0.077745 3 6 0 -1.268934 -1.618431 -0.341124 4 6 0 -1.958307 -0.393627 -0.249742 5 6 0 -3.308150 -0.385285 0.128078 6 6 0 -3.973659 -1.584850 0.389835 7 1 0 0.654137 -2.589072 -0.506705 8 1 0 -3.812753 -3.736743 0.482983 9 1 0 -1.412724 -3.768261 -0.144700 10 6 0 0.172084 -1.613696 -0.697606 11 6 0 -1.277983 0.898393 -0.591869 12 1 0 -3.842949 0.559300 0.219545 13 1 0 -5.021394 -1.571600 0.684883 14 16 0 1.019077 -0.310944 0.295487 15 1 0 -1.751122 1.770304 -0.095855 16 1 0 -1.285879 1.065411 -1.691683 17 1 0 0.315241 -1.394137 -1.769031 18 8 0 0.102073 0.990073 -0.212682 19 8 0 0.820047 -0.646533 1.699226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396461 0.000000 3 C 2.424918 1.402823 0.000000 4 C 2.803428 2.432883 1.408449 0.000000 5 C 2.421232 2.799398 2.428827 1.401747 0.000000 6 C 1.398893 2.422845 2.801957 2.426874 1.396558 7 H 4.029651 2.642113 2.160501 3.422115 4.578138 8 H 1.089176 2.156727 3.411365 3.892593 3.407763 9 H 2.155841 1.088020 2.163568 3.420065 3.887360 10 C 3.790704 2.512441 1.484465 2.495539 3.781902 11 C 4.302196 3.812519 2.529299 1.499735 2.507535 12 H 3.406323 3.888668 3.417954 2.163371 1.089319 13 H 2.160209 3.408776 3.890480 3.412279 2.156983 14 S 4.978768 3.899783 2.711050 3.028024 4.331103 15 H 4.839293 4.594705 3.431645 2.179267 2.668529 16 H 4.782479 4.258573 3.004548 2.158737 3.083120 17 H 4.381555 3.161111 2.144491 2.911749 4.212573 18 O 5.112752 4.326494 2.949652 2.482169 3.692878 19 O 4.854052 3.938990 3.077572 3.403187 4.424790 6 7 8 9 10 6 C 0.000000 7 H 4.819620 0.000000 8 H 2.159909 4.716962 0.000000 9 H 3.407550 2.406958 2.480951 0.000000 10 C 4.286088 1.104616 4.666910 2.731204 0.000000 11 C 3.794326 3.987825 5.391182 4.689965 2.902493 12 H 2.154870 5.537460 4.304218 4.976590 4.656562 13 H 1.088567 5.887850 2.487854 4.305348 5.374501 14 S 5.153557 2.442654 5.926030 4.249760 1.844124 15 H 4.053718 4.995821 5.908717 5.549108 3.938563 16 H 4.310541 4.303845 5.845934 5.076773 3.208031 17 H 4.805386 1.770928 5.253542 3.355708 1.103020 18 O 4.858482 3.633387 6.176779 4.994093 2.649465 19 O 5.057129 2.943996 5.700129 4.257994 2.664594 11 12 13 14 15 11 C 0.000000 12 H 2.711536 0.000000 13 H 4.663055 2.479114 0.000000 14 S 2.743425 4.939878 6.182894 0.000000 15 H 1.109108 2.437571 4.740522 3.486940 0.000000 16 H 1.112452 3.232266 5.153248 3.340064 1.805545 17 H 3.029813 5.006086 5.876467 2.435350 4.133166 18 O 1.434134 3.991940 5.798077 1.670862 2.014135 19 O 3.469530 5.038553 6.000589 1.456954 3.959081 16 17 18 19 16 H 0.000000 17 H 2.935804 0.000000 18 O 2.029663 2.855191 0.000000 19 O 4.343264 3.583650 2.617128 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 2.826380 -0.921389 -0.153662 2 6 0 1.611832 -1.422837 0.319125 3 6 0 0.516344 -0.563671 0.491318 4 6 0 0.646498 0.806808 0.193698 5 6 0 1.865271 1.296350 -0.296031 6 6 0 2.952353 0.436311 -0.466210 7 1 0 -0.841799 -2.183815 0.936676 8 1 0 3.675774 -1.590651 -0.283744 9 1 0 1.514280 -2.482582 0.545425 10 6 0 -0.791645 -1.080731 0.966133 11 6 0 -0.489299 1.756391 0.433414 12 1 0 1.967912 2.351482 -0.546588 13 1 0 3.895552 0.822166 -0.848923 14 16 0 -2.122787 -0.381771 -0.101720 15 1 0 -0.425235 2.662368 -0.203156 16 1 0 -0.517948 2.070675 1.500163 17 1 0 -0.980427 -0.783057 2.011314 18 8 0 -1.798215 1.235425 0.164947 19 8 0 -1.845525 -0.810631 -1.466242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688057 0.7838254 0.6559592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2392692170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002641 -0.000374 -0.000374 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) = -0.769911605145E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409679 -0.000324691 -0.000162941 2 6 -0.001057689 -0.000130666 0.000997009 3 6 0.000493323 0.000622898 -0.000406406 4 6 -0.000173383 -0.000127601 -0.000419492 5 6 -0.000171087 -0.000239961 0.000053527 6 6 -0.000186283 0.000405721 0.000174121 7 1 0.000321754 0.000297160 -0.000317162 8 1 0.000021815 0.000029589 0.000095560 9 1 0.000082708 -0.000060439 -0.000044609 10 6 0.001094393 -0.000169578 0.002185542 11 6 -0.000730549 0.000056557 -0.000418682 12 1 0.000014274 0.000056209 0.000030391 13 1 0.000021856 -0.000043018 -0.000162942 14 16 -0.001258118 -0.001644556 -0.002172211 15 1 0.000612866 0.000175322 0.000877000 16 1 0.000600207 -0.000214483 0.000645199 17 1 0.000927115 0.000466540 -0.000826547 18 8 -0.000435174 0.000833658 -0.000391545 19 8 -0.000587706 0.000011340 0.000264190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185542 RMS 0.000662914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008959101 RMS 0.001573860 Search for a local minimum. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 34 35 36 DE= -1.06D-04 DEPred=-7.15D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.6686D+00 5.9721D-01 Trust test= 1.48D+00 RLast= 1.99D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00866 0.01134 0.01927 0.02004 Eigenvalues --- 0.02089 0.02133 0.02161 0.02236 0.02293 Eigenvalues --- 0.02955 0.04893 0.05719 0.07543 0.10404 Eigenvalues --- 0.10939 0.13143 0.14310 0.15971 0.16000 Eigenvalues --- 0.16013 0.16023 0.16149 0.19393 0.21993 Eigenvalues --- 0.22521 0.22783 0.23603 0.24730 0.25026 Eigenvalues --- 0.26228 0.28764 0.32537 0.33650 0.33685 Eigenvalues --- 0.33693 0.33757 0.34227 0.38761 0.40129 Eigenvalues --- 0.41252 0.41924 0.42407 0.44446 0.48513 Eigenvalues --- 0.49998 0.50812 0.58913 0.72411 1.43599 Eigenvalues --- 5.97451 RFO step: Lambda=-1.00641786D-04 EMin= 1.69366376D-03 Quartic linear search produced a step of 0.51861. Iteration 1 RMS(Cart)= 0.01815772 RMS(Int)= 0.00025741 Iteration 2 RMS(Cart)= 0.00063664 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.00004 -0.00011 -0.00024 -0.00035 2.63858 R2 2.64353 0.00053 -0.00032 0.00028 -0.00004 2.64349 R3 2.05825 -0.00002 -0.00003 0.00001 -0.00001 2.05823 R4 2.65095 0.00071 0.00036 0.00099 0.00134 2.65229 R5 2.05606 0.00010 0.00004 0.00028 0.00032 2.05638 R6 2.66158 -0.00014 0.00003 0.00085 0.00087 2.66246 R7 2.80523 0.00203 -0.00158 -0.00100 -0.00258 2.80266 R8 2.64892 -0.00006 0.00014 0.00086 0.00100 2.64992 R9 2.83409 -0.00122 -0.00030 0.00293 0.00264 2.83673 R10 2.63911 -0.00009 -0.00020 -0.00019 -0.00038 2.63873 R11 2.05852 0.00004 0.00000 0.00015 0.00016 2.05867 R12 2.05709 -0.00007 0.00010 0.00004 0.00014 2.05723 R13 2.08742 -0.00018 0.00008 0.00032 0.00040 2.08782 R14 2.08440 0.00102 0.00005 0.00069 0.00075 2.08515 R15 2.09591 0.00027 -0.00013 0.00072 0.00058 2.09649 R16 2.10223 -0.00067 0.00005 -0.00152 -0.00148 2.10075 R17 2.71012 -0.00285 0.00125 0.00074 0.00199 2.71211 R18 3.15747 -0.00032 -0.00364 -0.00070 -0.00434 3.15313 R19 2.75324 0.00033 -0.00081 -0.00012 -0.00093 2.75231 A1 2.09726 0.00020 -0.00050 -0.00021 -0.00071 2.09654 A2 2.09214 -0.00008 0.00016 0.00010 0.00026 2.09241 A3 2.09377 -0.00012 0.00034 0.00011 0.00045 2.09422 A4 2.09534 0.00006 0.00078 0.00115 0.00192 2.09727 A5 2.09226 0.00002 -0.00044 -0.00039 -0.00082 2.09144 A6 2.09554 -0.00008 -0.00035 -0.00076 -0.00111 2.09443 A7 2.09191 -0.00078 -0.00031 -0.00114 -0.00145 2.09045 A8 2.11065 0.00143 -0.00226 -0.00100 -0.00326 2.10739 A9 2.08052 -0.00066 0.00258 0.00212 0.00471 2.08523 A10 2.08747 0.00103 -0.00067 -0.00008 -0.00076 2.08671 A11 2.10870 -0.00308 0.00451 0.00195 0.00646 2.11516 A12 2.08655 0.00207 -0.00384 -0.00176 -0.00559 2.08096 A13 2.09936 -0.00045 0.00090 0.00071 0.00160 2.10097 A14 2.09504 0.00019 -0.00036 -0.00037 -0.00073 2.09431 A15 2.08878 0.00026 -0.00054 -0.00034 -0.00087 2.08791 A16 2.09482 -0.00007 -0.00017 -0.00033 -0.00050 2.09432 A17 2.09509 0.00000 0.00019 0.00009 0.00028 2.09537 A18 2.09325 0.00007 -0.00002 0.00024 0.00023 2.09348 A19 1.95984 0.00072 -0.00039 0.00041 0.00002 1.95986 A20 1.93894 0.00132 -0.00225 -0.00069 -0.00294 1.93600 A21 1.86189 -0.00058 0.00080 -0.00050 0.00030 1.86218 A22 1.96245 0.00130 -0.00118 0.00082 -0.00036 1.96209 A23 1.93013 0.00217 0.00071 0.00337 0.00407 1.93421 A24 2.01671 -0.00638 0.00282 -0.00246 0.00035 2.01706 A25 1.89767 -0.00003 -0.00112 0.00294 0.00181 1.89948 A26 1.81523 0.00294 0.00141 -0.00333 -0.00192 1.81331 A27 1.83240 0.00013 -0.00288 -0.00152 -0.00440 1.82800 A28 1.97948 -0.00115 0.00319 -0.00291 0.00028 1.97976 A29 2.16369 -0.00896 0.00263 -0.00023 0.00240 2.16609 D1 -0.00806 -0.00023 -0.00051 -0.00049 -0.00100 -0.00906 D2 3.12425 -0.00045 -0.00201 -0.00036 -0.00237 3.12188 D3 3.13878 0.00005 -0.00014 -0.00015 -0.00029 3.13849 D4 -0.01209 -0.00017 -0.00165 -0.00002 -0.00166 -0.01375 D5 0.00867 0.00013 -0.00069 -0.00308 -0.00377 0.00490 D6 -3.12538 0.00013 -0.00113 -0.00343 -0.00456 -3.12994 D7 -3.13818 -0.00015 -0.00105 -0.00342 -0.00448 3.14053 D8 0.01096 -0.00015 -0.00150 -0.00377 -0.00527 0.00568 D9 -0.00640 -0.00004 0.00190 0.00551 0.00741 0.00102 D10 3.11954 -0.00106 0.00252 0.00395 0.00648 3.12602 D11 -3.13870 0.00018 0.00341 0.00538 0.00879 -3.12991 D12 -0.01276 -0.00084 0.00403 0.00382 0.00785 -0.00491 D13 0.02017 0.00043 -0.00211 -0.00696 -0.00907 0.01110 D14 -3.08875 -0.00025 -0.00222 -0.01068 -0.01291 -3.10167 D15 -3.10604 0.00140 -0.00268 -0.00540 -0.00807 -3.11411 D16 0.06823 0.00072 -0.00279 -0.00913 -0.01192 0.05631 D17 -0.22091 0.00040 -0.00442 0.00372 -0.00070 -0.22160 D18 1.86264 0.00105 -0.00521 0.00289 -0.00232 1.86032 D19 2.90512 -0.00061 -0.00383 0.00215 -0.00168 2.90344 D20 -1.29451 0.00005 -0.00462 0.00131 -0.00331 -1.29782 D21 -0.01965 -0.00053 0.00092 0.00341 0.00433 -0.01532 D22 3.12112 -0.00030 0.00204 0.00328 0.00532 3.12645 D23 3.08969 0.00005 0.00118 0.00715 0.00833 3.09802 D24 -0.05272 0.00027 0.00230 0.00702 0.00932 -0.04340 D25 -2.72504 0.00268 0.02493 0.02030 0.04523 -2.67981 D26 1.43319 0.00027 0.02669 0.01352 0.04021 1.47340 D27 -0.64487 0.00289 0.02797 0.01468 0.04265 -0.60222 D28 0.44921 0.00202 0.02476 0.01655 0.04131 0.49051 D29 -1.67575 -0.00040 0.02652 0.00977 0.03629 -1.63946 D30 2.52938 0.00223 0.02780 0.01093 0.03872 2.56810 D31 0.00528 0.00024 0.00048 0.00160 0.00207 0.00736 D32 3.13934 0.00024 0.00092 0.00195 0.00287 -3.14098 D33 -3.13549 0.00002 -0.00064 0.00173 0.00109 -3.13440 D34 -0.00144 0.00002 -0.00019 0.00208 0.00188 0.00045 D35 0.20733 0.00094 -0.04209 -0.00906 -0.05116 0.15617 D36 2.36683 0.00082 -0.04082 -0.01200 -0.05282 2.31401 D37 -1.92381 0.00203 -0.04262 -0.01070 -0.05332 -1.97713 D38 -1.42111 0.00091 0.03026 0.00328 0.03355 -1.38756 Item Value Threshold Converged? Maximum Force 0.008959 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.085297 0.001800 NO RMS Displacement 0.018207 0.001200 NO Predicted change in Energy=-7.073216D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291159 -2.802176 0.282993 2 6 0 -1.940244 -2.819855 -0.069573 3 6 0 -1.265937 -1.618788 -0.339119 4 6 0 -1.956532 -0.393858 -0.251623 5 6 0 -3.309314 -0.387213 0.117592 6 6 0 -3.975630 -1.586031 0.379641 7 1 0 0.652667 -2.596972 -0.498618 8 1 0 -3.810722 -3.737140 0.488384 9 1 0 -1.407731 -3.767202 -0.125407 10 6 0 0.173698 -1.621036 -0.695540 11 6 0 -1.280543 0.905029 -0.582268 12 1 0 -3.846404 0.556896 0.201207 13 1 0 -5.026068 -1.572768 0.665193 14 16 0 1.021737 -0.313860 0.279924 15 1 0 -1.735397 1.766056 -0.050717 16 1 0 -1.313615 1.100479 -1.676122 17 1 0 0.314127 -1.409950 -1.769433 18 8 0 0.110783 0.984144 -0.239175 19 8 0 0.820533 -0.637406 1.685666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396276 0.000000 3 C 2.426717 1.403534 0.000000 4 C 2.804825 2.432873 1.408912 0.000000 5 C 2.420689 2.797701 2.429147 1.402278 0.000000 6 C 1.398875 2.422170 2.803592 2.428277 1.396356 7 H 4.025766 2.637602 2.159473 3.423834 4.578214 8 H 1.089169 2.156714 3.412933 3.893992 3.407479 9 H 2.155311 1.088188 2.163668 3.420024 3.885794 10 C 3.789176 2.509533 1.483101 2.498181 3.783501 11 C 4.305186 3.817437 2.535546 1.501131 2.505116 12 H 3.405636 3.887058 3.418241 2.163471 1.089403 13 H 2.160423 3.408433 3.892216 3.413566 2.157001 14 S 4.979237 3.895574 2.705458 3.026389 4.334713 15 H 4.837407 4.590522 3.429393 2.180479 2.672472 16 H 4.793697 4.282836 3.030555 2.162309 3.068135 17 H 4.375939 3.155875 2.141498 2.914118 4.211435 18 O 5.116844 4.325030 2.946286 2.484519 3.702022 19 O 4.853837 3.932663 3.068586 3.394775 4.424601 6 7 8 9 10 6 C 0.000000 7 H 4.818140 0.000000 8 H 2.160160 4.711263 0.000000 9 H 3.406858 2.398742 2.480325 0.000000 10 C 4.286509 1.104826 4.664245 2.726169 0.000000 11 C 3.793961 4.001039 5.394241 4.696237 2.916960 12 H 2.154222 5.538798 4.303777 4.975101 4.659267 13 H 1.088640 5.886551 2.488540 4.304991 5.375081 14 S 5.157717 2.440274 5.925789 4.241719 1.838317 15 H 4.054669 4.993944 5.906164 5.543454 3.941171 16 H 4.304627 4.350164 5.858600 5.109588 3.252735 17 H 4.801202 1.771610 5.246707 3.350261 1.103415 18 O 4.866981 3.631162 6.180459 4.989400 2.645598 19 O 5.060511 2.939247 5.700032 4.247442 2.656326 11 12 13 14 15 11 C 0.000000 12 H 2.705304 0.000000 13 H 4.660965 2.478379 0.000000 14 S 2.744005 4.946030 6.189445 0.000000 15 H 1.109416 2.445789 4.742235 3.469461 0.000000 16 H 1.111671 3.199198 5.139097 3.358622 1.806331 17 H 3.051470 5.006189 5.871252 2.429401 4.152294 18 O 1.435187 4.004474 5.808866 1.668567 2.013773 19 O 3.455019 5.040861 6.008246 1.456460 3.914644 16 17 18 19 16 H 0.000000 17 H 2.993410 0.000000 18 O 2.026638 2.848635 0.000000 19 O 4.344704 3.576448 2.614992 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 2.827213 -0.922335 -0.152833 2 6 0 1.609245 -1.424308 0.309946 3 6 0 0.513277 -0.565218 0.485231 4 6 0 0.645433 0.806361 0.191394 5 6 0 1.869142 1.296658 -0.286653 6 6 0 2.957093 0.437517 -0.454136 7 1 0 -0.839121 -2.191182 0.921788 8 1 0 3.675594 -1.592570 -0.284452 9 1 0 1.508174 -2.486162 0.525361 10 6 0 -0.791913 -1.087936 0.957283 11 6 0 -0.490118 1.762290 0.415260 12 1 0 1.974977 2.353356 -0.529525 13 1 0 3.904051 0.825741 -0.825202 14 16 0 -2.122420 -0.383025 -0.097356 15 1 0 -0.437539 2.645822 -0.253627 16 1 0 -0.510338 2.111707 1.470395 17 1 0 -0.977536 -0.796262 2.005135 18 8 0 -1.802564 1.230677 0.181520 19 8 0 -1.844408 -0.800705 -1.464663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9736973 0.7842152 0.6551684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2803884755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000893 0.000147 0.000048 Ang= -0.10 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) = -0.770797435143E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 0.000536056 -0.000260162 -0.000108213 2 6 -0.000938683 -0.000027852 0.000874622 3 6 -0.001362593 0.000703108 0.000233338 4 6 0.000092647 0.000175737 -0.000671322 5 6 -0.000027289 -0.000137410 -0.000058398 6 6 -0.000192313 0.000422507 0.000050152 7 1 0.000414316 0.000291157 -0.000310535 8 1 0.000013456 0.000048212 0.000054408 9 1 0.000033778 -0.000038720 -0.000183202 10 6 0.000996628 -0.000585802 0.000723944 11 6 -0.000038096 -0.000643211 0.000401019 12 1 0.000049150 0.000059633 0.000090530 13 1 0.000090319 -0.000038064 -0.000092305 14 16 0.000305936 -0.000866560 -0.001485912 15 1 0.000256517 -0.000077380 0.000676920 16 1 0.000454790 -0.000394617 0.000424102 17 1 0.001023460 0.000238907 -0.001085303 18 8 -0.001190326 0.001101069 -0.000911772 19 8 -0.000517752 0.000029448 0.001377928 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485912 RMS 0.000593076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002524612 RMS 0.000586171 Search for a local minimum. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 36 37 DE= -8.86D-05 DEPred=-7.07D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.6686D+00 4.3084D-01 Trust test= 1.25D+00 RLast= 1.44D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00971 0.01043 0.01922 0.02004 Eigenvalues --- 0.02091 0.02135 0.02161 0.02264 0.02293 Eigenvalues --- 0.02933 0.05037 0.05805 0.07606 0.10386 Eigenvalues --- 0.10972 0.13634 0.15069 0.15997 0.16000 Eigenvalues --- 0.16016 0.16033 0.16864 0.19242 0.22001 Eigenvalues --- 0.22423 0.23405 0.23910 0.24498 0.25209 Eigenvalues --- 0.25912 0.28617 0.32723 0.33650 0.33685 Eigenvalues --- 0.33705 0.33746 0.34233 0.38755 0.40242 Eigenvalues --- 0.41666 0.42033 0.42275 0.45226 0.48523 Eigenvalues --- 0.50511 0.51779 0.58830 0.86921 1.38542 Eigenvalues --- 5.56482 RFO step: Lambda=-3.56490829D-04 EMin= 6.39693421D-04 Quartic linear search produced a step of 1.03402. Iteration 1 RMS(Cart)= 0.07361685 RMS(Int)= 0.01279025 Iteration 2 RMS(Cart)= 0.03558182 RMS(Int)= 0.00069486 Iteration 3 RMS(Cart)= 0.00104694 RMS(Int)= 0.00003642 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00034 -0.00036 -0.00161 -0.00198 2.63660 R2 2.64349 0.00024 -0.00004 0.00011 0.00008 2.64357 R3 2.05823 -0.00004 -0.00001 -0.00018 -0.00020 2.05803 R4 2.65229 0.00050 0.00139 0.00209 0.00347 2.65577 R5 2.05638 0.00006 0.00033 0.00040 0.00073 2.05711 R6 2.66246 -0.00022 0.00090 -0.00180 -0.00090 2.66156 R7 2.80266 0.00252 -0.00266 -0.00075 -0.00342 2.79924 R8 2.64992 -0.00013 0.00104 0.00222 0.00326 2.65318 R9 2.83673 -0.00117 0.00273 -0.00023 0.00250 2.83922 R10 2.63873 -0.00025 -0.00039 -0.00128 -0.00167 2.63706 R11 2.05867 0.00003 0.00016 0.00047 0.00063 2.05931 R12 2.05723 -0.00011 0.00014 -0.00008 0.00007 2.05730 R13 2.08782 -0.00013 0.00041 -0.00068 -0.00027 2.08755 R14 2.08515 0.00123 0.00077 0.00361 0.00438 2.08954 R15 2.09649 0.00016 0.00060 0.00118 0.00178 2.09827 R16 2.10075 -0.00050 -0.00153 0.00064 -0.00089 2.09986 R17 2.71211 -0.00159 0.00206 -0.00124 0.00082 2.71293 R18 3.15313 0.00050 -0.00448 -0.00337 -0.00785 3.14528 R19 2.75231 0.00139 -0.00097 0.00143 0.00047 2.75278 A1 2.09654 0.00006 -0.00074 -0.00188 -0.00264 2.09390 A2 2.09241 -0.00001 0.00027 0.00102 0.00130 2.09371 A3 2.09422 -0.00006 0.00046 0.00086 0.00133 2.09555 A4 2.09727 0.00017 0.00199 0.00374 0.00571 2.10298 A5 2.09144 -0.00003 -0.00085 -0.00099 -0.00183 2.08961 A6 2.09443 -0.00014 -0.00115 -0.00275 -0.00389 2.09054 A7 2.09045 -0.00053 -0.00150 -0.00178 -0.00331 2.08714 A8 2.10739 0.00054 -0.00338 -0.00767 -0.01103 2.09636 A9 2.08523 -0.00001 0.00487 0.00938 0.01425 2.09948 A10 2.08671 0.00048 -0.00079 -0.00224 -0.00306 2.08365 A11 2.11516 -0.00062 0.00668 0.02057 0.02724 2.14240 A12 2.08096 0.00015 -0.00578 -0.01819 -0.02399 2.05697 A13 2.10097 -0.00007 0.00166 0.00362 0.00527 2.10623 A14 2.09431 -0.00001 -0.00076 -0.00177 -0.00252 2.09179 A15 2.08791 0.00008 -0.00090 -0.00185 -0.00274 2.08516 A16 2.09432 -0.00011 -0.00052 -0.00146 -0.00199 2.09233 A17 2.09537 0.00002 0.00029 0.00068 0.00098 2.09635 A18 2.09348 0.00009 0.00024 0.00078 0.00102 2.09449 A19 1.95986 0.00080 0.00002 0.00420 0.00422 1.96408 A20 1.93600 0.00142 -0.00304 0.00225 -0.00080 1.93520 A21 1.86218 -0.00075 0.00031 -0.00201 -0.00170 1.86048 A22 1.96209 0.00023 -0.00038 -0.00727 -0.00773 1.95436 A23 1.93421 0.00013 0.00421 0.00005 0.00434 1.93855 A24 2.01706 -0.00077 0.00037 0.02210 0.02245 2.03951 A25 1.89948 0.00040 0.00187 -0.00298 -0.00112 1.89836 A26 1.81331 0.00021 -0.00199 0.00645 0.00442 1.81773 A27 1.82800 -0.00017 -0.00455 -0.01967 -0.02421 1.80379 A28 1.97976 -0.00129 0.00029 0.00322 0.00350 1.98327 A29 2.16609 -0.00239 0.00249 0.00031 0.00280 2.16889 D1 -0.00906 -0.00005 -0.00103 -0.00204 -0.00305 -0.01211 D2 3.12188 0.00001 -0.00245 -0.00175 -0.00419 3.11770 D3 3.13849 -0.00001 -0.00030 -0.00094 -0.00123 3.13727 D4 -0.01375 0.00004 -0.00172 -0.00064 -0.00236 -0.01611 D5 0.00490 -0.00002 -0.00390 -0.00193 -0.00582 -0.00092 D6 -3.12994 0.00001 -0.00472 -0.00223 -0.00697 -3.13691 D7 3.14053 -0.00005 -0.00463 -0.00303 -0.00765 3.13288 D8 0.00568 -0.00002 -0.00545 -0.00333 -0.00879 -0.00311 D9 0.00102 0.00006 0.00767 0.00521 0.01286 0.01388 D10 3.12602 -0.00021 0.00670 0.00061 0.00734 3.13335 D11 -3.12991 0.00001 0.00909 0.00491 0.01399 -3.11592 D12 -0.00491 -0.00026 0.00812 0.00031 0.00846 0.00355 D13 0.01110 -0.00002 -0.00938 -0.00445 -0.01379 -0.00269 D14 -3.10167 -0.00020 -0.01335 -0.00965 -0.02311 -3.12478 D15 -3.11411 0.00025 -0.00835 0.00025 -0.00801 -3.12212 D16 0.05631 0.00006 -0.01233 -0.00495 -0.01734 0.03897 D17 -0.22160 -0.00006 -0.00072 -0.02402 -0.02472 -0.24633 D18 1.86032 0.00050 -0.00240 -0.02222 -0.02461 1.83570 D19 2.90344 -0.00033 -0.00174 -0.02870 -0.03046 2.87299 D20 -1.29782 0.00022 -0.00342 -0.02691 -0.03034 -1.32817 D21 -0.01532 -0.00005 0.00448 0.00049 0.00501 -0.01030 D22 3.12645 -0.00009 0.00550 0.00062 0.00618 3.13263 D23 3.09802 0.00012 0.00861 0.00622 0.01472 3.11274 D24 -0.04340 0.00008 0.00964 0.00636 0.01589 -0.02751 D25 -2.67981 0.00060 0.04677 0.10701 0.15378 -2.52602 D26 1.47340 -0.00017 0.04158 0.11596 0.15756 1.63096 D27 -0.60222 0.00050 0.04410 0.12625 0.17034 -0.43188 D28 0.49051 0.00041 0.04271 0.10156 0.14427 0.63478 D29 -1.63946 -0.00036 0.03752 0.11051 0.14804 -1.49142 D30 2.56810 0.00031 0.04004 0.12081 0.16082 2.72893 D31 0.00736 0.00006 0.00215 0.00270 0.00481 0.01217 D32 -3.14098 0.00003 0.00297 0.00300 0.00596 -3.13502 D33 -3.13440 0.00010 0.00112 0.00256 0.00365 -3.13075 D34 0.00045 0.00007 0.00195 0.00286 0.00480 0.00524 D35 0.15617 -0.00028 -0.05290 -0.21367 -0.26672 -0.11054 D36 2.31401 -0.00031 -0.05462 -0.20452 -0.25909 2.05491 D37 -1.97713 0.00015 -0.05513 -0.21288 -0.26792 -2.24505 D38 -1.38756 0.00006 0.03469 0.15801 0.19270 -1.19486 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.304823 0.001800 NO RMS Displacement 0.075613 0.001200 NO Predicted change in Energy=-1.180731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305121 -2.808524 0.266924 2 6 0 -1.950355 -2.831028 -0.065889 3 6 0 -1.262279 -1.635605 -0.335306 4 6 0 -1.944726 -0.406410 -0.251389 5 6 0 -3.304635 -0.395893 0.097549 6 6 0 -3.984559 -1.588408 0.348453 7 1 0 0.646234 -2.642424 -0.447675 8 1 0 -3.830819 -3.740419 0.470088 9 1 0 -1.420181 -3.780912 -0.106341 10 6 0 0.178546 -1.668399 -0.677613 11 6 0 -1.285022 0.911207 -0.544718 12 1 0 -3.837969 0.551423 0.172894 13 1 0 -5.040597 -1.567888 0.612223 14 16 0 1.067181 -0.260054 0.241049 15 1 0 -1.666950 1.722131 0.110588 16 1 0 -1.437131 1.206857 -1.605010 17 1 0 0.330901 -1.492191 -1.758533 18 8 0 0.140323 0.972699 -0.384667 19 8 0 0.841409 -0.497816 1.660378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395229 0.000000 3 C 2.431383 1.405372 0.000000 4 C 2.808821 2.431710 1.408438 0.000000 5 C 2.418569 2.791177 2.428058 1.404002 0.000000 6 C 1.398916 2.419456 2.807233 2.432662 1.395471 7 H 4.018886 2.631274 2.160726 3.428026 4.577504 8 H 1.089065 2.156481 3.417060 3.897883 3.406098 9 H 2.153570 1.088577 2.163261 3.418106 3.879573 10 C 3.785231 2.501626 1.481292 2.506505 3.788496 11 C 4.309983 3.830961 2.555508 1.502453 2.489950 12 H 3.403236 3.880861 3.416949 2.163754 1.089739 13 H 2.161084 3.406605 3.895906 3.417495 2.156855 14 S 5.060869 3.976134 2.765992 3.055405 4.376279 15 H 4.820257 4.565383 3.411300 2.176895 2.677351 16 H 4.807994 4.351644 3.118062 2.166235 2.992505 17 H 4.365302 3.140327 2.141113 2.937495 4.226586 18 O 5.156869 4.352114 2.961922 2.503424 3.738089 19 O 4.947201 4.027136 3.114936 3.380201 4.431987 6 7 8 9 10 6 C 0.000000 7 H 4.815497 0.000000 8 H 2.160922 4.700201 0.000000 9 H 3.404400 2.383848 2.478928 0.000000 10 C 4.288432 1.104685 4.656769 2.710164 0.000000 11 C 3.785937 4.045672 5.398938 4.714490 2.968848 12 H 2.152019 5.540203 4.302125 4.969185 4.667266 13 H 1.088675 5.883711 2.490714 4.303629 5.377103 14 S 5.224570 2.515398 6.012969 4.324822 1.901853 15 H 4.048154 4.971098 5.886511 5.512842 3.939899 16 H 4.256631 4.527339 5.874633 5.208083 3.426014 17 H 4.803315 1.772236 5.228881 3.321787 1.105735 18 O 4.910334 3.650895 6.222062 5.010933 2.657569 19 O 5.118643 3.013524 5.810420 4.360597 2.697379 11 12 13 14 15 11 C 0.000000 12 H 2.676182 0.000000 13 H 4.646371 2.476046 0.000000 14 S 2.742652 4.972287 6.257248 0.000000 15 H 1.110357 2.467339 4.738919 3.379578 0.000000 16 H 1.111200 3.058523 5.059674 3.439671 1.805990 17 H 3.140203 5.028543 5.871899 2.461421 4.221005 18 O 1.435620 4.039202 5.855792 1.664411 2.018207 19 O 3.371869 5.020965 6.069735 1.456708 3.690783 16 17 18 19 16 H 0.000000 17 H 3.230227 0.000000 18 O 2.008091 2.828340 0.000000 19 O 4.331330 3.596992 2.614602 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 2.869913 -0.892919 -0.163447 2 6 0 1.655260 -1.425657 0.269534 3 6 0 0.538017 -0.593886 0.456604 4 6 0 0.644603 0.784577 0.187946 5 6 0 1.868566 1.306499 -0.260085 6 6 0 2.977597 0.476426 -0.428518 7 1 0 -0.774925 -2.271012 0.820151 8 1 0 3.731295 -1.544820 -0.301684 9 1 0 1.569811 -2.495224 0.453171 10 6 0 -0.750362 -1.169982 0.906516 11 6 0 -0.497208 1.741396 0.383210 12 1 0 1.957187 2.370489 -0.478262 13 1 0 3.923081 0.893814 -0.770658 14 16 0 -2.164751 -0.383494 -0.092476 15 1 0 -0.502193 2.544420 -0.383614 16 1 0 -0.458689 2.209118 1.390444 17 1 0 -0.938382 -0.932296 1.969908 18 8 0 -1.821853 1.191143 0.323701 19 8 0 -1.891831 -0.690806 -1.490000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961261 0.7661405 0.6435532 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3936522766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016252 -0.003132 -0.002749 Ang= -1.92 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) = -0.756735167165E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-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 0.000748802 -0.000280169 -0.000053505 2 6 -0.000587624 -0.000336807 0.000603796 3 6 0.001297156 0.002590232 0.002196760 4 6 0.000696565 0.000298844 -0.000588040 5 6 -0.000443999 0.000125518 -0.000158117 6 6 -0.000266549 0.000646447 -0.000125576 7 1 0.000766920 0.003962575 0.001325154 8 1 -0.000011475 0.000093638 -0.000029567 9 1 -0.000052750 -0.000014340 -0.000396001 10 6 0.009001637 0.011411090 0.004695715 11 6 0.000918629 -0.000404287 0.000625067 12 1 0.000036583 0.000000577 0.000136099 13 1 0.000224592 -0.000027330 0.000026011 14 16 -0.013335310 -0.018041380 -0.009642176 15 1 -0.000245270 -0.000424221 0.000700762 16 1 0.000147425 -0.000684773 -0.000285274 17 1 0.000878877 0.000335251 0.001307318 18 8 -0.000380811 0.000197311 -0.000594428 19 8 0.000606603 0.000551826 0.000255999 ------------------------------------------------------------------- Cartesian Forces: Max 0.018041380 RMS 0.003908582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070901847 RMS 0.014645607 Search for a local minimum. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 36 38 37 DE= 1.41D-03 DEPred=-1.18D-04 R=-1.19D+01 Trust test=-1.19D+01 RLast= 6.34D-01 DXMaxT set to 4.96D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81990. Iteration 1 RMS(Cart)= 0.06493060 RMS(Int)= 0.00501878 Iteration 2 RMS(Cart)= 0.01004807 RMS(Int)= 0.00010334 Iteration 3 RMS(Cart)= 0.00014785 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63660 0.00322 0.00162 0.00000 0.00162 2.63822 R2 2.64357 0.00588 -0.00006 0.00000 -0.00006 2.64350 R3 2.05803 -0.00008 0.00016 0.00000 0.00016 2.05820 R4 2.65577 -0.00141 -0.00285 0.00000 -0.00285 2.65292 R5 2.05711 0.00000 -0.00060 0.00000 -0.00060 2.05651 R6 2.66156 -0.01612 0.00073 0.00000 0.00073 2.66230 R7 2.79924 0.00832 0.00280 0.00000 0.00280 2.80204 R8 2.65318 -0.00353 -0.00267 0.00000 -0.00267 2.65051 R9 2.83922 -0.02014 -0.00205 0.00000 -0.00205 2.83718 R10 2.63706 0.00138 0.00137 0.00000 0.00137 2.63843 R11 2.05931 -0.00001 -0.00052 0.00000 -0.00052 2.05879 R12 2.05730 -0.00021 -0.00005 0.00000 -0.00005 2.05724 R13 2.08755 -0.00289 0.00022 0.00000 0.00022 2.08777 R14 2.08954 -0.00110 -0.00359 0.00000 -0.00359 2.08594 R15 2.09827 0.00019 -0.00146 0.00000 -0.00146 2.09681 R16 2.09986 0.00007 0.00073 0.00000 0.00073 2.10059 R17 2.71293 -0.01487 -0.00067 0.00000 -0.00067 2.71226 R18 3.14528 0.00234 0.00644 0.00000 0.00644 3.15172 R19 2.75278 0.00007 -0.00038 0.00000 -0.00038 2.75240 A1 2.09390 0.00194 0.00216 0.00000 0.00217 2.09607 A2 2.09371 -0.00092 -0.00107 0.00000 -0.00107 2.09264 A3 2.09555 -0.00103 -0.00109 0.00000 -0.00109 2.09446 A4 2.10298 -0.00558 -0.00468 0.00000 -0.00468 2.09830 A5 2.08961 0.00280 0.00150 0.00000 0.00150 2.09111 A6 2.09054 0.00276 0.00319 0.00000 0.00319 2.09373 A7 2.08714 0.00041 0.00272 0.00000 0.00272 2.08986 A8 2.09636 0.02279 0.00905 0.00000 0.00905 2.10540 A9 2.09948 -0.02330 -0.01168 0.00000 -0.01168 2.08779 A10 2.08365 0.01294 0.00251 0.00000 0.00251 2.08617 A11 2.14240 -0.04967 -0.02234 0.00000 -0.02234 2.12007 A12 2.05697 0.03679 0.01967 0.00000 0.01967 2.07664 A13 2.10623 -0.00960 -0.00432 0.00000 -0.00432 2.10192 A14 2.09179 0.00480 0.00207 0.00000 0.00207 2.09386 A15 2.08516 0.00480 0.00225 0.00000 0.00225 2.08741 A16 2.09233 -0.00013 0.00163 0.00000 0.00163 2.09396 A17 2.09635 0.00003 -0.00080 0.00000 -0.00080 2.09555 A18 2.09449 0.00010 -0.00083 0.00000 -0.00083 2.09366 A19 1.96408 0.00321 -0.00346 0.00000 -0.00346 1.96062 A20 1.93520 0.00200 0.00065 0.00000 0.00065 1.93586 A21 1.86048 -0.00017 0.00139 0.00000 0.00139 1.86188 A22 1.95436 0.01191 0.00634 0.00000 0.00635 1.96071 A23 1.93855 0.01943 -0.00356 0.00000 -0.00357 1.93498 A24 2.03951 -0.07090 -0.01841 0.00000 -0.01840 2.02111 A25 1.89836 -0.00384 0.00092 0.00000 0.00092 1.89928 A26 1.81773 0.03343 -0.00362 0.00000 -0.00361 1.81411 A27 1.80379 0.01245 0.01985 0.00000 0.01985 1.82364 A28 1.98327 0.00000 -0.00287 0.00000 -0.00287 1.98039 A29 2.16889 -0.05906 -0.00229 0.00000 -0.00229 2.16660 D1 -0.01211 -0.00127 0.00250 0.00000 0.00250 -0.00961 D2 3.11770 -0.00277 0.00343 0.00000 0.00343 3.12112 D3 3.13727 0.00035 0.00101 0.00000 0.00100 3.13827 D4 -0.01611 -0.00116 0.00194 0.00000 0.00194 -0.01418 D5 -0.00092 0.00122 0.00478 0.00000 0.00477 0.00385 D6 -3.13691 0.00126 0.00571 0.00000 0.00572 -3.13119 D7 3.13288 -0.00040 0.00627 0.00000 0.00627 3.13915 D8 -0.00311 -0.00035 0.00721 0.00000 0.00721 0.00410 D9 0.01388 -0.00112 -0.01055 0.00000 -0.01054 0.00334 D10 3.13335 -0.00651 -0.00602 0.00000 -0.00602 3.12733 D11 -3.11592 0.00039 -0.01147 0.00000 -0.01147 -3.12739 D12 0.00355 -0.00500 -0.00694 0.00000 -0.00694 -0.00339 D13 -0.00269 0.00353 0.01130 0.00000 0.01130 0.00861 D14 -3.12478 -0.00092 0.01895 0.00000 0.01897 -3.10582 D15 -3.12212 0.00833 0.00657 0.00000 0.00656 -3.11557 D16 0.03897 0.00389 0.01422 0.00000 0.01422 0.05319 D17 -0.24633 -0.00009 0.02027 0.00000 0.02027 -0.22606 D18 1.83570 0.00322 0.02018 0.00000 0.02018 1.85588 D19 2.87299 -0.00521 0.02497 0.00000 0.02497 2.89796 D20 -1.32817 -0.00190 0.02488 0.00000 0.02488 -1.30328 D21 -0.01030 -0.00362 -0.00411 0.00000 -0.00412 -0.01442 D22 3.13263 -0.00210 -0.00507 0.00000 -0.00507 3.12755 D23 3.11274 -0.00034 -0.01207 0.00000 -0.01206 3.10069 D24 -0.02751 0.00117 -0.01303 0.00000 -0.01301 -0.04053 D25 -2.52602 0.01792 -0.12609 0.00000 -0.12609 -2.65211 D26 1.63096 0.00060 -0.12918 0.00000 -0.12919 1.50177 D27 -0.43188 0.01915 -0.13966 0.00000 -0.13966 -0.57154 D28 0.63478 0.01377 -0.11829 0.00000 -0.11828 0.51650 D29 -1.49142 -0.00355 -0.12138 0.00000 -0.12138 -1.61280 D30 2.72893 0.01500 -0.13186 0.00000 -0.13185 2.59707 D31 0.01217 0.00118 -0.00395 0.00000 -0.00394 0.00823 D32 -3.13502 0.00114 -0.00488 0.00000 -0.00488 -3.13990 D33 -3.13075 -0.00032 -0.00300 0.00000 -0.00299 -3.13374 D34 0.00524 -0.00037 -0.00393 0.00000 -0.00393 0.00131 D35 -0.11054 0.00994 0.21868 0.00000 0.21870 0.10816 D36 2.05491 0.00564 0.21243 0.00000 0.21242 2.26733 D37 -2.24505 0.01850 0.21967 0.00000 0.21965 -2.02539 D38 -1.19486 -0.00216 -0.15799 0.00000 -0.15799 -1.35285 Item Value Threshold Converged? Maximum Force 0.070902 0.000450 NO RMS Force 0.014646 0.000300 NO Maximum Displacement 0.251582 0.001800 NO RMS Displacement 0.062794 0.001200 NO Predicted change in Energy=-7.450703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292751 -2.802920 0.281415 2 6 0 -1.941174 -2.821299 -0.067816 3 6 0 -1.264782 -1.621214 -0.338236 4 6 0 -1.954252 -0.395654 -0.252052 5 6 0 -3.308278 -0.388476 0.113757 6 6 0 -3.976673 -1.586194 0.374687 7 1 0 0.652349 -2.604169 -0.488928 8 1 0 -3.813112 -3.737356 0.487089 9 1 0 -1.408795 -3.768989 -0.120373 10 6 0 0.175062 -1.628776 -0.692375 11 6 0 -1.281538 0.906665 -0.576904 12 1 0 -3.844960 0.556110 0.195382 13 1 0 -5.028112 -1.571752 0.656500 14 16 0 1.027040 -0.308502 0.272843 15 1 0 -1.724216 1.759835 -0.022543 16 1 0 -1.336528 1.119726 -1.666493 17 1 0 0.317457 -1.424589 -1.767772 18 8 0 0.117793 0.981407 -0.266625 19 8 0 0.819719 -0.615505 1.681450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396088 0.000000 3 C 2.427561 1.403865 0.000000 4 C 2.805547 2.432666 1.408826 0.000000 5 C 2.420308 2.796529 2.428954 1.402588 0.000000 6 C 1.398882 2.421683 2.804253 2.429068 1.396197 7 H 4.024517 2.636445 2.159699 3.424619 4.578110 8 H 1.089150 2.156672 3.413679 3.894696 3.407232 9 H 2.154997 1.088258 2.163595 3.419685 3.884678 10 C 3.788483 2.508114 1.482776 2.499691 3.784423 11 C 4.306124 3.819948 2.539175 1.501369 2.502415 12 H 3.405204 3.885944 3.418011 2.163522 1.089464 13 H 2.160542 3.408106 3.892890 3.414276 2.156974 14 S 4.988265 3.903907 2.710918 3.028401 4.338973 15 H 4.834400 4.586491 3.426694 2.179845 2.672652 16 H 4.796697 4.295700 3.046665 2.163009 3.054794 17 H 4.374079 3.153103 2.141429 2.918352 4.214219 18 O 5.123795 4.328907 2.947927 2.487947 3.709344 19 O 4.863876 3.943093 3.071762 3.388462 4.421489 6 7 8 9 10 6 C 0.000000 7 H 4.817670 0.000000 8 H 2.160297 4.709253 0.000000 9 H 3.406417 2.396028 2.480071 0.000000 10 C 4.286880 1.104800 4.662915 2.723288 0.000000 11 C 3.792575 4.009190 5.395171 4.699612 2.926342 12 H 2.153825 5.539082 4.303481 4.974040 4.660731 13 H 1.088646 5.886045 2.488928 4.304746 5.375475 14 S 5.165270 2.447606 5.935488 4.250045 1.844082 15 H 4.053056 4.991002 5.902738 5.538678 3.941905 16 H 4.296369 4.382885 5.861964 5.127889 3.284520 17 H 4.801646 1.771723 5.243557 3.345158 1.103832 18 O 4.875295 3.632013 6.187634 4.991805 2.645297 19 O 5.065100 2.948446 5.712755 4.261138 2.660328 11 12 13 14 15 11 C 0.000000 12 H 2.700083 0.000000 13 H 4.658395 2.477957 0.000000 14 S 2.743762 4.948730 6.197407 0.000000 15 H 1.109585 2.448264 4.740917 3.454660 0.000000 16 H 1.111586 3.174346 5.125245 3.374509 1.806270 17 H 3.067522 5.010275 5.871444 2.431721 4.165910 18 O 1.435265 4.012198 5.818170 1.667819 2.014578 19 O 3.439832 5.033916 6.013489 1.456505 3.875234 16 17 18 19 16 H 0.000000 17 H 3.036356 0.000000 18 O 2.023317 2.842907 0.000000 19 O 4.343863 3.578269 2.614923 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 2.832846 -0.917925 -0.153407 2 6 0 1.614951 -1.424358 0.304106 3 6 0 0.515676 -0.569246 0.480783 4 6 0 0.644266 0.803368 0.190633 5 6 0 1.868542 1.298253 -0.282118 6 6 0 2.959789 0.443455 -0.449046 7 1 0 -0.831003 -2.203501 0.905009 8 1 0 3.683152 -1.585565 -0.285630 9 1 0 1.515865 -2.487482 0.514472 10 6 0 -0.787095 -1.100451 0.949008 11 6 0 -0.491900 1.760340 0.408441 12 1 0 1.972093 2.356100 -0.521213 13 1 0 3.906920 0.836099 -0.815003 14 16 0 -2.126507 -0.384607 -0.097023 15 1 0 -0.448795 2.629798 -0.279573 16 1 0 -0.501162 2.132086 1.455982 17 1 0 -0.973330 -0.817656 1.999622 18 8 0 -1.807787 1.224169 0.206090 19 8 0 -1.847474 -0.782517 -1.470054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772437 0.7822008 0.6538959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1928563691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002488 -0.000276 -0.000512 Ang= -0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013752 0.002859 0.002244 Ang= 1.63 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) = -0.771086466861E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 0.000566076 -0.000258641 -0.000092436 2 6 -0.000863478 -0.000066079 0.000809052 3 6 -0.001238907 0.000876849 0.000508644 4 6 0.000215338 0.000214522 -0.000627784 5 6 -0.000097372 -0.000097453 -0.000078498 6 6 -0.000199656 0.000454873 0.000012264 7 1 0.000427087 0.000668675 -0.000120205 8 1 0.000008629 0.000054847 0.000040807 9 1 0.000016951 -0.000036197 -0.000222106 10 6 0.001922767 0.000770740 0.001181748 11 6 0.000115520 -0.000584021 0.000385655 12 1 0.000048685 0.000051844 0.000099321 13 1 0.000111226 -0.000036072 -0.000069734 14 16 -0.000994993 -0.002629698 -0.002473088 15 1 0.000168049 -0.000138229 0.000668366 16 1 0.000399771 -0.000461330 0.000298656 17 1 0.000979764 0.000207069 -0.000808676 18 8 -0.001172192 0.000929264 -0.000824168 19 8 -0.000413265 0.000079037 0.001312182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629698 RMS 0.000766573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008641653 RMS 0.001855491 Search for a local minimum. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 38 37 39 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00986 0.01057 0.01904 0.02003 Eigenvalues --- 0.02091 0.02135 0.02160 0.02246 0.02293 Eigenvalues --- 0.02903 0.05165 0.05809 0.07594 0.09764 Eigenvalues --- 0.10943 0.13373 0.14786 0.15799 0.16000 Eigenvalues --- 0.16004 0.16027 0.16073 0.18026 0.22001 Eigenvalues --- 0.22146 0.23135 0.23777 0.24124 0.25160 Eigenvalues --- 0.26079 0.28650 0.32673 0.33650 0.33678 Eigenvalues --- 0.33686 0.33751 0.34238 0.38642 0.40285 Eigenvalues --- 0.41418 0.41768 0.42137 0.45374 0.47252 Eigenvalues --- 0.48528 0.50680 0.58836 0.71283 1.39333 Eigenvalues --- 9.04165 RFO step: Lambda=-1.72447174D-04 EMin= 1.39771686D-03 Quartic linear search produced a step of 0.04963. Iteration 1 RMS(Cart)= 0.01892666 RMS(Int)= 0.00029694 Iteration 2 RMS(Cart)= 0.00071339 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00002 -0.00002 -0.00178 -0.00180 2.63643 R2 2.64350 0.00084 0.00000 0.00079 0.00079 2.64429 R3 2.05820 -0.00004 0.00000 -0.00015 -0.00016 2.05804 R4 2.65292 0.00026 0.00003 0.00198 0.00201 2.65493 R5 2.05651 0.00005 0.00001 0.00055 0.00056 2.05707 R6 2.66230 -0.00195 -0.00001 -0.00098 -0.00098 2.66131 R7 2.80204 0.00316 -0.00003 0.00225 0.00222 2.80426 R8 2.65051 -0.00047 0.00003 0.00067 0.00070 2.65121 R9 2.83718 -0.00315 0.00002 -0.00237 -0.00235 2.83483 R10 2.63843 -0.00009 -0.00001 -0.00125 -0.00126 2.63717 R11 2.05879 0.00003 0.00001 0.00032 0.00032 2.05911 R12 2.05724 -0.00013 0.00000 -0.00041 -0.00041 2.05684 R13 2.08777 -0.00043 0.00000 -0.00030 -0.00030 2.08747 R14 2.08594 0.00095 0.00004 0.00439 0.00443 2.09037 R15 2.09681 0.00016 0.00002 0.00190 0.00191 2.09872 R16 2.10059 -0.00040 -0.00001 -0.00293 -0.00294 2.09765 R17 2.71226 -0.00303 0.00001 -0.00074 -0.00074 2.71152 R18 3.15172 0.00083 -0.00007 0.00407 0.00400 3.15572 R19 2.75240 0.00131 0.00000 0.00312 0.00312 2.75552 A1 2.09607 0.00025 -0.00002 -0.00058 -0.00061 2.09545 A2 2.09264 -0.00010 0.00001 0.00064 0.00066 2.09330 A3 2.09446 -0.00016 0.00001 -0.00007 -0.00005 2.09441 A4 2.09830 -0.00046 0.00005 0.00268 0.00273 2.10103 A5 2.09111 0.00028 -0.00002 -0.00016 -0.00018 2.09093 A6 2.09373 0.00018 -0.00003 -0.00249 -0.00253 2.09120 A7 2.08986 -0.00037 -0.00003 -0.00297 -0.00301 2.08685 A8 2.10540 0.00286 -0.00010 -0.00085 -0.00096 2.10444 A9 2.08779 -0.00250 0.00013 0.00367 0.00379 2.09158 A10 2.08617 0.00175 -0.00003 0.00072 0.00068 2.08684 A11 2.12007 -0.00561 0.00024 0.00607 0.00630 2.12637 A12 2.07664 0.00387 -0.00021 -0.00655 -0.00678 2.06986 A13 2.10192 -0.00107 0.00005 0.00143 0.00147 2.10339 A14 2.09386 0.00049 -0.00002 -0.00134 -0.00136 2.09249 A15 2.08741 0.00058 -0.00002 -0.00009 -0.00011 2.08730 A16 2.09396 -0.00011 -0.00002 -0.00125 -0.00127 2.09269 A17 2.09555 0.00002 0.00001 0.00011 0.00012 2.09567 A18 2.09366 0.00009 0.00001 0.00114 0.00115 2.09481 A19 1.96062 0.00101 0.00004 0.00449 0.00451 1.96513 A20 1.93586 0.00143 -0.00001 0.00819 0.00817 1.94403 A21 1.86188 -0.00067 -0.00002 -0.00529 -0.00533 1.85655 A22 1.96071 0.00146 -0.00007 -0.00330 -0.00337 1.95734 A23 1.93498 0.00193 0.00004 0.00472 0.00476 1.93974 A24 2.02111 -0.00783 0.00020 0.00303 0.00323 2.02434 A25 1.89928 -0.00002 -0.00001 0.00536 0.00535 1.90463 A26 1.81411 0.00374 0.00004 -0.00382 -0.00378 1.81033 A27 1.82364 0.00097 -0.00022 -0.00630 -0.00652 1.81712 A28 1.98039 -0.00115 0.00003 -0.01281 -0.01278 1.96762 A29 2.16660 -0.00864 0.00003 -0.00702 -0.00700 2.15960 D1 -0.00961 -0.00018 -0.00003 -0.00097 -0.00099 -0.01061 D2 3.12112 -0.00030 -0.00004 0.00157 0.00153 3.12266 D3 3.13827 0.00003 -0.00001 0.00067 0.00066 3.13893 D4 -0.01418 -0.00009 -0.00002 0.00320 0.00318 -0.01099 D5 0.00385 0.00013 -0.00005 -0.00505 -0.00510 -0.00125 D6 -3.13119 0.00015 -0.00006 -0.00561 -0.00568 -3.13687 D7 3.13915 -0.00008 -0.00007 -0.00668 -0.00675 3.13240 D8 0.00410 -0.00005 -0.00008 -0.00725 -0.00733 -0.00322 D9 0.00334 -0.00008 0.00012 0.00849 0.00859 0.01192 D10 3.12733 -0.00091 0.00007 -0.00099 -0.00092 3.12642 D11 -3.12739 0.00003 0.00013 0.00593 0.00605 -3.12134 D12 -0.00339 -0.00079 0.00008 -0.00354 -0.00346 -0.00685 D13 0.00861 0.00040 -0.00012 -0.00998 -0.01009 -0.00147 D14 -3.10582 -0.00026 -0.00021 -0.02041 -0.02065 -3.12646 D15 -3.11557 0.00117 -0.00007 -0.00055 -0.00060 -3.11617 D16 0.05319 0.00050 -0.00015 -0.01099 -0.01117 0.04203 D17 -0.22606 -0.00004 -0.00022 0.00849 0.00827 -0.21779 D18 1.85588 0.00076 -0.00022 0.01037 0.01017 1.86605 D19 2.89796 -0.00085 -0.00027 -0.00104 -0.00133 2.89663 D20 -1.30328 -0.00004 -0.00027 0.00084 0.00057 -1.30271 D21 -0.01442 -0.00045 0.00004 0.00402 0.00407 -0.01035 D22 3.12755 -0.00032 0.00005 0.00178 0.00185 3.12941 D23 3.10069 0.00005 0.00013 0.01439 0.01450 3.11518 D24 -0.04053 0.00018 0.00014 0.01216 0.01228 -0.02825 D25 -2.65211 0.00239 0.00137 0.04368 0.04506 -2.60706 D26 1.50177 -0.00002 0.00141 0.03568 0.03709 1.53886 D27 -0.57154 0.00273 0.00152 0.03824 0.03976 -0.53178 D28 0.51650 0.00176 0.00129 0.03319 0.03448 0.55098 D29 -1.61280 -0.00065 0.00132 0.02519 0.02651 -1.58628 D30 2.59707 0.00209 0.00144 0.02775 0.02918 2.62625 D31 0.00823 0.00018 0.00004 0.00349 0.00353 0.01176 D32 -3.13990 0.00015 0.00005 0.00405 0.00410 -3.13580 D33 -3.13374 0.00005 0.00003 0.00571 0.00574 -3.12800 D34 0.00131 0.00002 0.00004 0.00627 0.00631 0.00762 D35 0.10816 0.00039 -0.00238 -0.05527 -0.05765 0.05051 D36 2.26733 0.00019 -0.00232 -0.06044 -0.06277 2.20457 D37 -2.02539 0.00202 -0.00240 -0.05847 -0.06086 -2.08625 D38 -1.35285 -0.00016 0.00172 0.04300 0.04473 -1.30813 Item Value Threshold Converged? Maximum Force 0.008642 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.084346 0.001800 NO RMS Displacement 0.018842 0.001200 NO Predicted change in Energy=-8.929053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.290620 -2.802003 0.287111 2 6 0 -1.940043 -2.821214 -0.062148 3 6 0 -1.262228 -1.623588 -0.345127 4 6 0 -1.951302 -0.398315 -0.260213 5 6 0 -3.306102 -0.389780 0.104122 6 6 0 -3.975944 -1.584833 0.369946 7 1 0 0.656989 -2.611790 -0.493382 8 1 0 -3.809598 -3.734901 0.502591 9 1 0 -1.406545 -3.768960 -0.108083 10 6 0 0.179012 -1.637232 -0.698335 11 6 0 -1.282828 0.908477 -0.569763 12 1 0 -3.841382 0.556068 0.182534 13 1 0 -5.028489 -1.569273 0.646697 14 16 0 1.021797 -0.315199 0.267097 15 1 0 -1.707766 1.746667 0.022091 16 1 0 -1.358905 1.150968 -1.650308 17 1 0 0.332360 -1.435024 -1.775007 18 8 0 0.123727 0.975947 -0.294229 19 8 0 0.782115 -0.597669 1.677412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395137 0.000000 3 C 2.429560 1.404927 0.000000 4 C 2.805540 2.431007 1.408306 0.000000 5 C 2.419203 2.793856 2.429305 1.402960 0.000000 6 C 1.399298 2.420793 2.806615 2.429836 1.395529 7 H 4.028519 2.640909 2.163774 3.428851 4.582622 8 H 1.089068 2.156151 3.415459 3.894604 3.406188 9 H 2.154280 1.088555 2.163247 3.417770 3.882293 10 C 3.790269 2.509371 1.483952 2.503018 3.787623 11 C 4.305012 3.821021 2.542094 1.500128 2.496644 12 H 3.404543 3.883425 3.417801 2.163163 1.089634 13 H 2.160813 3.407097 3.895046 3.415071 2.156898 14 S 4.978106 3.893714 2.702494 3.020643 4.331609 15 H 4.823491 4.574559 3.419353 2.177143 2.669422 16 H 4.807400 4.317199 3.067736 2.164157 3.040314 17 H 4.387134 3.165316 2.150075 2.929927 4.226353 18 O 5.125293 4.327984 2.946361 2.489076 3.713169 19 O 4.835204 3.921781 3.053279 3.356441 4.385427 6 7 8 9 10 6 C 0.000000 7 H 4.823282 0.000000 8 H 2.160570 4.712084 0.000000 9 H 3.405985 2.397013 2.479666 0.000000 10 C 4.290412 1.104641 4.663844 2.721516 0.000000 11 C 3.788472 4.020075 5.394022 4.701794 2.938391 12 H 2.153296 5.543242 4.303006 4.971796 4.663696 13 H 1.088431 5.891628 2.489258 4.304276 5.378828 14 S 5.157516 2.446577 5.923867 4.238640 1.841227 15 H 4.045309 4.985371 5.890345 5.525379 3.940776 16 H 4.291262 4.422743 5.874741 5.156202 3.323477 17 H 4.815055 1.769951 5.256681 3.354054 1.106176 18 O 4.879142 3.632614 6.188543 4.989040 2.644818 19 O 5.032205 2.963897 5.683859 4.246800 2.662442 11 12 13 14 15 11 C 0.000000 12 H 2.690045 0.000000 13 H 4.652848 2.478254 0.000000 14 S 2.740258 4.941333 6.190538 0.000000 15 H 1.110597 2.448589 4.734215 3.429553 0.000000 16 H 1.110031 3.142596 5.112904 3.390256 1.809276 17 H 3.090864 5.021607 5.883993 2.428893 4.185072 18 O 1.434876 4.015681 5.823128 1.669933 2.012072 19 O 3.403271 4.994246 5.980761 1.458158 3.799408 16 17 18 19 16 H 0.000000 17 H 3.092455 0.000000 18 O 2.016874 2.837078 0.000000 19 O 4.326132 3.580871 2.607127 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 2.830403 -0.912204 -0.156801 2 6 0 1.613619 -1.423243 0.295619 3 6 0 0.511617 -0.572388 0.483915 4 6 0 0.637429 0.801061 0.199071 5 6 0 1.862107 1.302007 -0.267312 6 6 0 2.956153 0.452702 -0.438323 7 1 0 -0.832059 -2.217063 0.898036 8 1 0 3.680700 -1.577906 -0.297880 9 1 0 1.515421 -2.488597 0.496443 10 6 0 -0.790072 -1.114289 0.946586 11 6 0 -0.500116 1.758182 0.399798 12 1 0 1.962008 2.361768 -0.500187 13 1 0 3.904090 0.850856 -0.795494 14 16 0 -2.120347 -0.393831 -0.102904 15 1 0 -0.467924 2.603554 -0.319740 16 1 0 -0.506585 2.160985 1.434146 17 1 0 -0.989463 -0.840726 1.999691 18 8 0 -1.816875 1.214662 0.227749 19 8 0 -1.816560 -0.752480 -1.483233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9776907 0.7852831 0.6567298 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3846596282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003468 0.001317 -0.001203 Ang= -0.45 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) = -0.772037455624E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-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 0.000218535 -0.000100148 0.000066383 2 6 0.000190847 -0.000148996 -0.000026234 3 6 -0.001107767 0.000066559 0.000527938 4 6 0.000249664 -0.000268063 -0.000410705 5 6 -0.000492795 0.000011502 -0.000008340 6 6 -0.000125848 0.000212133 -0.000149911 7 1 0.000018980 0.000560637 0.000068729 8 1 -0.000027733 0.000018213 -0.000031312 9 1 -0.000049061 -0.000010494 -0.000183598 10 6 0.001289723 0.001205163 0.000506863 11 6 0.000852754 0.000633959 0.000924897 12 1 -0.000010314 0.000005214 0.000049182 13 1 0.000066002 -0.000006711 0.000077992 14 16 -0.000530799 -0.001577673 -0.000911687 15 1 -0.000275980 -0.000181514 0.000135974 16 1 -0.000094972 -0.000288185 -0.000391797 17 1 0.000048252 0.000021696 0.000249492 18 8 -0.000276024 -0.000080790 -0.000916893 19 8 0.000056537 -0.000072502 0.000423028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577673 RMS 0.000480132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004965252 RMS 0.001225907 Search for a local minimum. Step number 40 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 38 37 39 40 DE= -9.51D-05 DEPred=-8.93D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.3429D-01 4.5470D-01 Trust test= 1.07D+00 RLast= 1.52D-01 DXMaxT set to 4.96D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.01051 0.01074 0.01915 0.02002 Eigenvalues --- 0.02095 0.02135 0.02160 0.02242 0.02294 Eigenvalues --- 0.02927 0.05226 0.05725 0.07541 0.10538 Eigenvalues --- 0.11060 0.13576 0.14492 0.15661 0.16000 Eigenvalues --- 0.16003 0.16027 0.16064 0.18599 0.21999 Eigenvalues --- 0.22614 0.22808 0.23912 0.24234 0.25283 Eigenvalues --- 0.25907 0.28866 0.32684 0.33650 0.33678 Eigenvalues --- 0.33686 0.33758 0.34329 0.38635 0.40211 Eigenvalues --- 0.41314 0.41832 0.42336 0.45286 0.46619 Eigenvalues --- 0.48558 0.50709 0.60927 0.72017 1.42676 Eigenvalues --- 5.82176 RFO step: Lambda=-5.01796082D-05 EMin= 1.82242054D-03 Quartic linear search produced a step of 0.15680. Iteration 1 RMS(Cart)= 0.01159048 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00021992 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 0.00029 -0.00028 -0.00036 -0.00065 2.63578 R2 2.64429 0.00077 0.00012 0.00048 0.00060 2.64489 R3 2.05804 -0.00001 -0.00002 -0.00009 -0.00012 2.05792 R4 2.65493 -0.00028 0.00031 0.00008 0.00039 2.65532 R5 2.05707 -0.00001 0.00009 0.00000 0.00009 2.05716 R6 2.66131 -0.00196 -0.00015 -0.00060 -0.00075 2.66056 R7 2.80426 0.00111 0.00035 0.00146 0.00181 2.80607 R8 2.65121 0.00007 0.00011 0.00095 0.00106 2.65227 R9 2.83483 -0.00133 -0.00037 0.00194 0.00158 2.83641 R10 2.63717 0.00014 -0.00020 -0.00041 -0.00061 2.63656 R11 2.05911 0.00001 0.00005 -0.00001 0.00004 2.05915 R12 2.05684 -0.00004 -0.00006 -0.00015 -0.00021 2.05663 R13 2.08747 -0.00047 -0.00005 0.00008 0.00003 2.08750 R14 2.09037 -0.00023 0.00069 0.00025 0.00094 2.09131 R15 2.09872 0.00004 0.00030 0.00018 0.00048 2.09920 R16 2.09765 0.00032 -0.00046 0.00050 0.00004 2.09770 R17 2.71152 -0.00109 -0.00012 -0.00212 -0.00224 2.70929 R18 3.15572 0.00086 0.00063 -0.00098 -0.00035 3.15537 R19 2.75552 0.00041 0.00049 0.00087 0.00136 2.75688 A1 2.09545 0.00019 -0.00010 0.00014 0.00004 2.09550 A2 2.09330 -0.00007 0.00010 0.00014 0.00024 2.09354 A3 2.09441 -0.00012 -0.00001 -0.00027 -0.00028 2.09413 A4 2.10103 -0.00075 0.00043 -0.00032 0.00010 2.10113 A5 2.09093 0.00038 -0.00003 0.00022 0.00019 2.09112 A6 2.09120 0.00038 -0.00040 0.00012 -0.00027 2.09093 A7 2.08685 0.00051 -0.00047 0.00052 0.00005 2.08689 A8 2.10444 0.00235 -0.00015 -0.00107 -0.00122 2.10322 A9 2.09158 -0.00287 0.00059 0.00065 0.00124 2.09282 A10 2.08684 0.00102 0.00011 -0.00019 -0.00009 2.08675 A11 2.12637 -0.00454 0.00099 0.00161 0.00259 2.12896 A12 2.06986 0.00352 -0.00106 -0.00149 -0.00256 2.06730 A13 2.10339 -0.00100 0.00023 -0.00022 0.00001 2.10341 A14 2.09249 0.00052 -0.00021 0.00010 -0.00011 2.09238 A15 2.08730 0.00048 -0.00002 0.00011 0.00010 2.08739 A16 2.09269 0.00003 -0.00020 0.00011 -0.00009 2.09260 A17 2.09567 -0.00003 0.00002 -0.00022 -0.00020 2.09547 A18 2.09481 0.00000 0.00018 0.00011 0.00029 2.09510 A19 1.96513 0.00039 0.00071 -0.00063 0.00007 1.96521 A20 1.94403 0.00014 0.00128 -0.00162 -0.00034 1.94369 A21 1.85655 -0.00003 -0.00084 -0.00039 -0.00123 1.85532 A22 1.95734 0.00071 -0.00053 -0.00234 -0.00287 1.95447 A23 1.93974 0.00093 0.00075 -0.00190 -0.00116 1.93858 A24 2.02434 -0.00497 0.00051 -0.00014 0.00037 2.02471 A25 1.90463 -0.00007 0.00084 0.00410 0.00494 1.90957 A26 1.81033 0.00296 -0.00059 0.00118 0.00058 1.81091 A27 1.81712 0.00063 -0.00102 -0.00026 -0.00128 1.81584 A28 1.96762 0.00021 -0.00200 -0.00074 -0.00275 1.96487 A29 2.15960 -0.00406 -0.00110 0.00364 0.00254 2.16214 D1 -0.01061 -0.00010 -0.00016 0.00184 0.00168 -0.00893 D2 3.12266 -0.00023 0.00024 0.00438 0.00462 3.12728 D3 3.13893 0.00005 0.00010 0.00033 0.00043 3.13936 D4 -0.01099 -0.00009 0.00050 0.00287 0.00337 -0.00762 D5 -0.00125 0.00015 -0.00080 -0.00024 -0.00104 -0.00229 D6 -3.13687 0.00016 -0.00089 -0.00007 -0.00096 -3.13783 D7 3.13240 0.00001 -0.00106 0.00127 0.00021 3.13261 D8 -0.00322 0.00001 -0.00115 0.00144 0.00029 -0.00293 D9 0.01192 -0.00019 0.00135 -0.00148 -0.00013 0.01180 D10 3.12642 -0.00074 -0.00014 0.00288 0.00274 3.12916 D11 -3.12134 -0.00006 0.00095 -0.00402 -0.00307 -3.12441 D12 -0.00685 -0.00060 -0.00054 0.00034 -0.00020 -0.00705 D13 -0.00147 0.00044 -0.00158 -0.00046 -0.00204 -0.00351 D14 -3.12646 0.00012 -0.00324 0.00487 0.00163 -3.12483 D15 -3.11617 0.00089 -0.00009 -0.00476 -0.00485 -3.12102 D16 0.04203 0.00057 -0.00175 0.00057 -0.00118 0.04084 D17 -0.21779 0.00000 0.00130 -0.00992 -0.00862 -0.22641 D18 1.86605 0.00033 0.00159 -0.01197 -0.01038 1.85568 D19 2.89663 -0.00049 -0.00021 -0.00555 -0.00576 2.89087 D20 -1.30271 -0.00016 0.00009 -0.00761 -0.00752 -1.31023 D21 -0.01035 -0.00039 0.00064 0.00205 0.00269 -0.00766 D22 3.12941 -0.00023 0.00029 0.00088 0.00117 3.13058 D23 3.11518 -0.00016 0.00227 -0.00308 -0.00080 3.11438 D24 -0.02825 0.00000 0.00192 -0.00425 -0.00232 -0.03057 D25 -2.60706 0.00131 0.00707 0.01861 0.02567 -2.58138 D26 1.53886 0.00021 0.00582 0.01636 0.02217 1.56103 D27 -0.53178 0.00217 0.00623 0.01825 0.02448 -0.50730 D28 0.55098 0.00102 0.00541 0.02388 0.02928 0.58027 D29 -1.58628 -0.00009 0.00416 0.02162 0.02578 -1.56050 D30 2.62625 0.00187 0.00458 0.02352 0.02809 2.65435 D31 0.01176 0.00009 0.00055 -0.00171 -0.00115 0.01061 D32 -3.13580 0.00009 0.00064 -0.00188 -0.00124 -3.13704 D33 -3.12800 -0.00007 0.00090 -0.00054 0.00037 -3.12764 D34 0.00762 -0.00008 0.00099 -0.00071 0.00028 0.00790 D35 0.05051 0.00024 -0.00904 -0.02256 -0.03160 0.01891 D36 2.20457 0.00030 -0.00984 -0.02474 -0.03458 2.16999 D37 -2.08625 0.00160 -0.00954 -0.01987 -0.02941 -2.11566 D38 -1.30813 -0.00026 0.00701 0.01493 0.02194 -1.28619 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.048683 0.001800 NO RMS Displacement 0.011675 0.001200 NO Predicted change in Energy=-2.574719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292265 -2.802464 0.284634 2 6 0 -1.940898 -2.821753 -0.060172 3 6 0 -1.261617 -1.623978 -0.340011 4 6 0 -1.950296 -0.398840 -0.256535 5 6 0 -3.307487 -0.390357 0.100997 6 6 0 -3.978229 -1.585081 0.364335 7 1 0 0.658685 -2.613234 -0.480251 8 1 0 -3.812288 -3.735178 0.498070 9 1 0 -1.408010 -3.769805 -0.107909 10 6 0 0.180885 -1.640021 -0.691989 11 6 0 -1.283781 0.910339 -0.564260 12 1 0 -3.842952 0.555589 0.177230 13 1 0 -5.031780 -1.569791 0.636801 14 16 0 1.028103 -0.313735 0.253944 15 1 0 -1.695813 1.740722 0.047853 16 1 0 -1.378911 1.163286 -1.640916 17 1 0 0.334860 -1.446511 -1.770680 18 8 0 0.126942 0.971223 -0.316009 19 8 0 0.789103 -0.582065 1.667874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 2.429515 1.405133 0.000000 4 C 2.805557 2.430875 1.407909 0.000000 5 C 2.419135 2.793783 2.429381 1.403520 0.000000 6 C 1.399614 2.420802 2.806706 2.430053 1.395208 7 H 4.028754 2.641548 2.164683 3.429339 4.583617 8 H 1.089006 2.155941 3.415476 3.894560 3.405924 9 H 2.154125 1.088600 2.163302 3.417538 3.882309 10 C 3.790493 2.509511 1.484910 2.504413 3.789357 11 C 4.305756 3.822881 2.544315 1.500962 2.495949 12 H 3.404601 3.883376 3.417798 2.163616 1.089655 13 H 2.160884 3.406866 3.895027 3.415365 2.156696 14 S 4.986009 3.899204 2.704133 3.023027 4.338963 15 H 4.821334 4.570330 3.414699 2.176038 2.672418 16 H 4.805812 4.323784 3.078140 2.164076 3.027783 17 H 4.383943 3.161677 2.151057 2.934653 4.229104 18 O 5.127617 4.327596 2.943423 2.489082 3.717942 19 O 4.847792 3.931317 3.053299 3.352794 4.390205 6 7 8 9 10 6 C 0.000000 7 H 4.824043 0.000000 8 H 2.160634 4.712268 0.000000 9 H 3.406180 2.397399 2.479711 0.000000 10 C 4.291512 1.104657 4.663835 2.720609 0.000000 11 C 3.788068 4.024400 5.394694 4.703981 2.943791 12 H 2.153085 5.544226 4.302855 4.971849 4.665567 13 H 1.088321 5.892196 2.489038 4.304227 5.379823 14 S 5.166417 2.441968 5.932559 4.243819 1.836192 15 H 4.046053 4.977900 5.887924 5.520235 3.936850 16 H 4.281472 4.445339 5.872949 5.165882 3.345439 17 H 4.814585 1.769551 5.252053 3.346654 1.106675 18 O 4.883645 3.627404 6.191161 4.987658 2.638725 19 O 5.043085 2.959239 5.699418 4.259389 2.656718 11 12 13 14 15 11 C 0.000000 12 H 2.687938 0.000000 13 H 4.651999 2.478257 0.000000 14 S 2.740916 4.948614 6.200519 0.000000 15 H 1.110850 2.455908 4.736563 3.418038 0.000000 16 H 1.110054 3.121929 5.099132 3.400853 1.812677 17 H 3.103255 5.025621 5.883196 2.421337 4.193942 18 O 1.433692 4.021951 5.828980 1.669747 2.011705 19 O 3.392129 4.997220 5.993446 1.458876 3.767574 16 17 18 19 16 H 0.000000 17 H 3.124882 0.000000 18 O 2.014909 2.829265 0.000000 19 O 4.323728 3.574529 2.605178 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 2.834146 -0.912332 -0.155136 2 6 0 1.615760 -1.425028 0.289986 3 6 0 0.512051 -0.575280 0.474798 4 6 0 0.638205 0.798554 0.193954 5 6 0 1.866069 1.302036 -0.262911 6 6 0 2.961066 0.453922 -0.431111 7 1 0 -0.833205 -2.223033 0.876103 8 1 0 3.685544 -1.577003 -0.293948 9 1 0 1.517835 -2.490490 0.490618 10 6 0 -0.790679 -1.120687 0.933473 11 6 0 -0.498822 1.758137 0.392092 12 1 0 1.966639 2.362645 -0.491697 13 1 0 3.910767 0.853348 -0.781779 14 16 0 -2.124471 -0.393544 -0.097965 15 1 0 -0.474299 2.589630 -0.344118 16 1 0 -0.494001 2.175777 1.420573 17 1 0 -0.988837 -0.856719 1.989780 18 8 0 -1.815902 1.211211 0.244968 19 8 0 -1.824809 -0.737883 -1.483589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9843249 0.7837058 0.6552197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3738565680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001687 -0.000295 0.000300 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) = -0.772370477426E-01 A.U. after 16 cycles NFock= 15 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 0.000005436 -0.000005309 0.000045591 2 6 0.000339779 -0.000144108 -0.000202898 3 6 -0.000593596 0.000123883 0.000412201 4 6 -0.000019079 -0.000056865 -0.000781567 5 6 -0.000135718 0.000064616 0.000122677 6 6 -0.000025244 0.000038661 -0.000087328 7 1 -0.000122858 0.000330060 0.000107890 8 1 -0.000036684 -0.000006286 -0.000016222 9 1 -0.000030768 0.000012894 -0.000057096 10 6 0.000750126 0.000431314 -0.000502668 11 6 0.000486082 -0.000063757 0.001432091 12 1 0.000007769 -0.000010484 0.000000164 13 1 0.000009232 -0.000006403 0.000076490 14 16 -0.000688044 -0.000927842 0.000565826 15 1 -0.000384812 -0.000107781 -0.000154971 16 1 -0.000155083 -0.000092169 -0.000285576 17 1 -0.000260939 -0.000229040 0.000091957 18 8 0.000443390 0.000497976 -0.001116724 19 8 0.000411010 0.000150642 0.000350165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432091 RMS 0.000395293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001661647 RMS 0.000463322 Search for a local minimum. Step number 41 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 38 37 39 40 41 DE= -3.33D-05 DEPred=-2.57D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 8.3429D-01 2.6940D-01 Trust test= 1.29D+00 RLast= 8.98D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01050 0.01076 0.01911 0.02000 Eigenvalues --- 0.02095 0.02135 0.02161 0.02245 0.02292 Eigenvalues --- 0.02917 0.05215 0.05810 0.07467 0.10561 Eigenvalues --- 0.11194 0.13506 0.13896 0.15622 0.16000 Eigenvalues --- 0.16003 0.16027 0.16074 0.19287 0.21997 Eigenvalues --- 0.22622 0.22979 0.23985 0.25075 0.25263 Eigenvalues --- 0.27887 0.29127 0.32973 0.33653 0.33671 Eigenvalues --- 0.33686 0.33768 0.34542 0.38715 0.40195 Eigenvalues --- 0.41813 0.42062 0.42588 0.45283 0.48547 Eigenvalues --- 0.50067 0.51469 0.65540 0.74209 1.55436 Eigenvalues --- 4.82520 RFO step: Lambda=-6.87971226D-05 EMin= 8.15128217D-04 Quartic linear search produced a step of 0.47219. Iteration 1 RMS(Cart)= 0.02966478 RMS(Int)= 0.00077526 Iteration 2 RMS(Cart)= 0.00195632 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 0.00020 -0.00030 -0.00096 -0.00126 2.63452 R2 2.64489 0.00029 0.00028 0.00118 0.00146 2.64635 R3 2.05792 0.00002 -0.00005 -0.00005 -0.00010 2.05782 R4 2.65532 -0.00018 0.00018 0.00183 0.00202 2.65733 R5 2.05716 -0.00002 0.00004 0.00034 0.00038 2.05754 R6 2.66056 -0.00070 -0.00035 -0.00079 -0.00114 2.65942 R7 2.80607 0.00042 0.00085 0.00244 0.00329 2.80937 R8 2.65227 0.00001 0.00050 0.00207 0.00257 2.65484 R9 2.83641 -0.00059 0.00074 0.00159 0.00233 2.83874 R10 2.63656 0.00010 -0.00029 -0.00097 -0.00125 2.63531 R11 2.05915 -0.00001 0.00002 0.00022 0.00024 2.05939 R12 2.05663 0.00001 -0.00010 -0.00018 -0.00028 2.05635 R13 2.08750 -0.00032 0.00001 -0.00028 -0.00026 2.08724 R14 2.09131 -0.00017 0.00045 0.00200 0.00245 2.09376 R15 2.09920 -0.00002 0.00023 0.00121 0.00144 2.10064 R16 2.09770 0.00027 0.00002 -0.00036 -0.00034 2.09736 R17 2.70929 0.00012 -0.00106 -0.00056 -0.00162 2.70767 R18 3.15537 0.00076 -0.00017 0.00292 0.00275 3.15812 R19 2.75688 0.00024 0.00064 0.00203 0.00267 2.75955 A1 2.09550 0.00007 0.00002 -0.00040 -0.00038 2.09512 A2 2.09354 -0.00001 0.00011 0.00075 0.00087 2.09441 A3 2.09413 -0.00006 -0.00013 -0.00035 -0.00048 2.09365 A4 2.10113 -0.00035 0.00005 0.00111 0.00116 2.10229 A5 2.09112 0.00017 0.00009 0.00002 0.00011 2.09122 A6 2.09093 0.00018 -0.00013 -0.00112 -0.00125 2.08967 A7 2.08689 0.00030 0.00002 -0.00070 -0.00068 2.08622 A8 2.10322 0.00060 -0.00058 -0.00385 -0.00443 2.09879 A9 2.09282 -0.00089 0.00059 0.00457 0.00515 2.09797 A10 2.08675 0.00033 -0.00004 -0.00054 -0.00058 2.08617 A11 2.12896 -0.00166 0.00122 0.00779 0.00901 2.13797 A12 2.06730 0.00133 -0.00121 -0.00719 -0.00839 2.05891 A13 2.10341 -0.00038 0.00001 0.00098 0.00098 2.10439 A14 2.09238 0.00019 -0.00005 -0.00081 -0.00086 2.09152 A15 2.08739 0.00019 0.00005 -0.00018 -0.00013 2.08726 A16 2.09260 0.00003 -0.00004 -0.00045 -0.00049 2.09211 A17 2.09547 -0.00003 -0.00009 -0.00026 -0.00036 2.09511 A18 2.09510 0.00000 0.00014 0.00071 0.00085 2.09595 A19 1.96521 0.00001 0.00004 -0.00071 -0.00068 1.96453 A20 1.94369 -0.00041 -0.00016 -0.00008 -0.00024 1.94345 A21 1.85532 0.00011 -0.00058 -0.00290 -0.00348 1.85184 A22 1.95447 0.00053 -0.00135 -0.00473 -0.00608 1.94839 A23 1.93858 -0.00038 -0.00055 -0.00128 -0.00182 1.93676 A24 2.02471 -0.00131 0.00017 0.00509 0.00527 2.02998 A25 1.90957 -0.00005 0.00233 0.00676 0.00909 1.91866 A26 1.81091 0.00071 0.00028 0.00174 0.00203 1.81294 A27 1.81584 0.00060 -0.00060 -0.00712 -0.00772 1.80811 A28 1.96487 0.00039 -0.00130 -0.00419 -0.00549 1.95938 A29 2.16214 -0.00157 0.00120 -0.00439 -0.00319 2.15895 D1 -0.00893 0.00003 0.00079 0.00131 0.00210 -0.00682 D2 3.12728 0.00007 0.00218 0.00428 0.00646 3.13374 D3 3.13936 0.00000 0.00020 0.00075 0.00095 3.14031 D4 -0.00762 0.00004 0.00159 0.00372 0.00531 -0.00231 D5 -0.00229 -0.00001 -0.00049 -0.00151 -0.00200 -0.00430 D6 -3.13783 0.00002 -0.00045 -0.00123 -0.00169 -3.13952 D7 3.13261 0.00003 0.00010 -0.00095 -0.00085 3.13176 D8 -0.00293 0.00005 0.00014 -0.00067 -0.00053 -0.00347 D9 0.01180 -0.00002 -0.00006 0.00021 0.00015 0.01195 D10 3.12916 0.00011 0.00129 0.00104 0.00233 3.13148 D11 -3.12441 -0.00006 -0.00145 -0.00276 -0.00421 -3.12862 D12 -0.00705 0.00006 -0.00010 -0.00193 -0.00203 -0.00908 D13 -0.00351 -0.00001 -0.00096 -0.00152 -0.00248 -0.00599 D14 -3.12483 -0.00010 0.00077 -0.00499 -0.00423 -3.12906 D15 -3.12102 -0.00015 -0.00229 -0.00222 -0.00452 -3.12554 D16 0.04084 -0.00024 -0.00056 -0.00570 -0.00627 0.03458 D17 -0.22641 -0.00019 -0.00407 -0.01522 -0.01929 -0.24571 D18 1.85568 -0.00033 -0.00490 -0.01947 -0.02437 1.83131 D19 2.89087 -0.00005 -0.00272 -0.01446 -0.01718 2.87368 D20 -1.31023 -0.00019 -0.00355 -0.01871 -0.02226 -1.33249 D21 -0.00766 0.00003 0.00127 0.00132 0.00259 -0.00506 D22 3.13058 -0.00002 0.00055 -0.00012 0.00043 3.13101 D23 3.11438 0.00008 -0.00038 0.00485 0.00446 3.11884 D24 -0.03057 0.00003 -0.00110 0.00340 0.00230 -0.02828 D25 -2.58138 -0.00024 0.01212 0.05432 0.06645 -2.51493 D26 1.56103 -0.00027 0.01047 0.04989 0.06036 1.62140 D27 -0.50730 0.00017 0.01156 0.05667 0.06823 -0.43907 D28 0.58027 -0.00031 0.01383 0.05081 0.06464 0.64491 D29 -1.56050 -0.00034 0.01217 0.04638 0.05856 -1.50195 D30 2.65435 0.00009 0.01327 0.05316 0.06642 2.72077 D31 0.01061 -0.00002 -0.00054 0.00019 -0.00035 0.01026 D32 -3.13704 -0.00005 -0.00058 -0.00009 -0.00067 -3.13771 D33 -3.12764 0.00002 0.00017 0.00164 0.00181 -3.12583 D34 0.00790 -0.00001 0.00013 0.00136 0.00149 0.00939 D35 0.01891 -0.00117 -0.01492 -0.08527 -0.10019 -0.08129 D36 2.16999 -0.00078 -0.01633 -0.08685 -0.10318 2.06681 D37 -2.11566 -0.00033 -0.01389 -0.08148 -0.09537 -2.21103 D38 -1.28619 -0.00123 0.01036 0.05712 0.06748 -1.21871 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.125068 0.001800 NO RMS Displacement 0.030264 0.001200 NO Predicted change in Energy=-3.360527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296283 -2.804274 0.277892 2 6 0 -1.943840 -2.824963 -0.059841 3 6 0 -1.259698 -1.627725 -0.335470 4 6 0 -1.946302 -0.401962 -0.254313 5 6 0 -3.307323 -0.392425 0.093858 6 6 0 -3.981622 -1.585344 0.352745 7 1 0 0.659412 -2.624479 -0.451608 8 1 0 -3.819152 -3.735923 0.488738 9 1 0 -1.412743 -3.774136 -0.109816 10 6 0 0.185620 -1.653852 -0.682616 11 6 0 -1.285520 0.914323 -0.549870 12 1 0 -3.841407 0.554624 0.167845 13 1 0 -5.036784 -1.569053 0.618249 14 16 0 1.040769 -0.301656 0.232964 15 1 0 -1.664483 1.721350 0.114036 16 1 0 -1.428143 1.200536 -1.612677 17 1 0 0.343336 -1.485069 -1.766238 18 8 0 0.135738 0.964810 -0.375233 19 8 0 0.792673 -0.526432 1.654361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.430671 1.406201 0.000000 4 C 2.806563 2.430794 1.407305 0.000000 5 C 2.418886 2.792840 2.429621 1.404881 0.000000 6 C 1.400387 2.420629 2.807901 2.431346 1.394546 7 H 4.026415 2.640188 2.165638 3.430489 4.584167 8 H 1.088952 2.155825 3.416815 3.895509 3.405419 9 H 2.153757 1.088802 2.163660 3.417181 3.881609 10 C 3.790738 2.508774 1.486653 2.509136 3.794042 11 C 4.307705 3.828286 2.551203 1.502196 2.491919 12 H 3.404624 3.882552 3.417776 2.164416 1.089780 13 H 2.161240 3.406380 3.896076 3.416804 2.156497 14 S 5.007508 3.919273 2.715459 3.028216 4.351263 15 H 4.813616 4.558206 3.403264 2.173374 2.677195 16 H 4.806527 4.345329 3.107843 2.163710 2.996849 17 H 4.377853 3.152504 2.153408 2.949827 4.240417 18 O 5.139196 4.334339 2.944496 2.493507 3.730523 19 O 4.878811 3.963614 3.063413 3.340736 4.388974 6 7 8 9 10 6 C 0.000000 7 H 4.823483 0.000000 8 H 2.160991 4.709256 0.000000 9 H 3.406452 2.394235 2.480026 0.000000 10 C 4.294482 1.104518 4.663184 2.716334 0.000000 11 C 3.785765 4.039249 5.396553 4.710784 2.962667 12 H 2.152512 5.545069 4.302587 4.971284 4.670931 13 H 1.088175 5.891109 2.488920 4.304201 5.382652 14 S 5.185230 2.451444 5.956378 4.265599 1.843367 15 H 4.044792 4.960511 5.879186 5.505802 3.930588 16 H 4.259609 4.509624 5.873797 5.196748 3.408339 17 H 4.817199 1.768166 5.241905 3.326767 1.107970 18 O 4.897540 3.628094 6.203587 4.992580 2.637112 19 O 5.060573 2.975679 5.738331 4.303924 2.664780 11 12 13 14 15 11 C 0.000000 12 H 2.679004 0.000000 13 H 4.647972 2.478264 0.000000 14 S 2.739170 4.957126 6.220241 0.000000 15 H 1.111610 2.470455 4.738502 3.380101 0.000000 16 H 1.109873 3.067785 5.066552 3.429067 1.818967 17 H 3.144805 5.041141 5.885451 2.425631 4.224676 18 O 1.432837 4.034957 5.844866 1.671203 2.013091 19 O 3.354594 4.985290 6.011919 1.460289 3.669161 16 17 18 19 16 H 0.000000 17 H 3.220899 0.000000 18 O 2.008124 2.824871 0.000000 19 O 4.311378 3.580696 2.602810 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 2.847039 -0.903597 -0.157038 2 6 0 1.629078 -1.426744 0.274798 3 6 0 0.517413 -0.585576 0.459291 4 6 0 0.636833 0.790726 0.190890 5 6 0 1.867024 1.305887 -0.250619 6 6 0 2.968229 0.466851 -0.418324 7 1 0 -0.818672 -2.250769 0.822608 8 1 0 3.703499 -1.561542 -0.296333 9 1 0 1.536911 -2.493961 0.469841 10 6 0 -0.782768 -1.150110 0.907585 11 6 0 -0.502233 1.751658 0.379913 12 1 0 1.962380 2.369209 -0.469425 13 1 0 3.918374 0.874872 -0.757245 14 16 0 -2.134329 -0.396511 -0.094098 15 1 0 -0.500592 2.547033 -0.396653 16 1 0 -0.472059 2.209508 1.390497 17 1 0 -0.977525 -0.917647 1.973245 18 8 0 -1.820925 1.196862 0.300695 19 8 0 -1.839918 -0.687750 -1.494436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9939521 0.7787332 0.6519875 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1697193518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006778 -0.000865 -0.000743 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772547139210E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.000241256 0.000297875 -0.000009457 2 6 0.000621122 0.000081169 -0.000581575 3 6 0.000647953 0.000323005 0.000380074 4 6 -0.000172388 0.000000833 -0.000818410 5 6 0.000352960 0.000069225 0.000174640 6 6 0.000265145 -0.000288994 -0.000049092 7 1 -0.000092168 0.000796545 0.000490212 8 1 -0.000019092 -0.000009167 -0.000026989 9 1 -0.000046996 0.000101837 0.000127796 10 6 0.000957882 0.002218054 0.000248501 11 6 0.000604714 -0.000745449 0.002067003 12 1 0.000024167 -0.000069646 -0.000086379 13 1 -0.000036930 0.000007389 0.000082106 14 16 -0.003329548 -0.003162782 -0.000039600 15 1 -0.000626765 -0.000073945 -0.000703295 16 1 -0.000412896 0.000330920 -0.000255667 17 1 -0.000522601 -0.000059610 0.000885439 18 8 0.001225145 -0.000001297 -0.001124298 19 8 0.000801554 0.000184040 -0.000761010 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329548 RMS 0.000858389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012252095 RMS 0.002589552 Search for a local minimum. Step number 42 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 37 39 40 41 42 DE= -1.77D-05 DEPred=-3.36D-05 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.3429D-01 7.4450D-01 Trust test= 5.26D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.01031 0.01106 0.01940 0.01993 Eigenvalues --- 0.02093 0.02134 0.02160 0.02200 0.02295 Eigenvalues --- 0.02923 0.05168 0.05594 0.07400 0.10618 Eigenvalues --- 0.11017 0.13051 0.13876 0.15503 0.16000 Eigenvalues --- 0.16004 0.16035 0.16072 0.19108 0.21985 Eigenvalues --- 0.22354 0.22744 0.24053 0.25030 0.25686 Eigenvalues --- 0.27060 0.28875 0.32894 0.33652 0.33664 Eigenvalues --- 0.33685 0.33763 0.34686 0.38651 0.39942 Eigenvalues --- 0.41761 0.41971 0.42509 0.45071 0.47672 Eigenvalues --- 0.48578 0.50809 0.60095 0.76477 1.50098 Eigenvalues --- 5.97910 RFO step: Lambda=-1.33666641D-04 EMin= 7.89113939D-04 Quartic linear search produced a step of -0.32554. Iteration 1 RMS(Cart)= 0.02497794 RMS(Int)= 0.00049273 Iteration 2 RMS(Cart)= 0.00101982 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00072 0.00041 -0.00181 -0.00140 2.63312 R2 2.64635 0.00070 -0.00048 0.00236 0.00188 2.64823 R3 2.05782 0.00001 0.00003 -0.00017 -0.00014 2.05768 R4 2.65733 -0.00088 -0.00066 0.00224 0.00158 2.65891 R5 2.05754 -0.00012 -0.00012 0.00033 0.00021 2.05775 R6 2.65942 -0.00342 0.00037 -0.00230 -0.00193 2.65749 R7 2.80937 -0.00010 -0.00107 0.00699 0.00591 2.81528 R8 2.65484 -0.00102 -0.00084 0.00340 0.00256 2.65741 R9 2.83874 -0.00364 -0.00076 0.00317 0.00241 2.84115 R10 2.63531 0.00037 0.00041 -0.00192 -0.00151 2.63380 R11 2.05939 -0.00008 -0.00008 0.00012 0.00004 2.05943 R12 2.05635 0.00006 0.00009 -0.00051 -0.00042 2.05593 R13 2.08724 -0.00064 0.00009 -0.00016 -0.00007 2.08717 R14 2.09376 -0.00095 -0.00080 0.00283 0.00203 2.09579 R15 2.10064 -0.00026 -0.00047 0.00175 0.00128 2.10192 R16 2.09736 0.00038 0.00011 -0.00022 -0.00011 2.09724 R17 2.70767 -0.00163 0.00053 -0.00372 -0.00320 2.70447 R18 3.15812 0.00060 -0.00090 0.00594 0.00504 3.16316 R19 2.75955 -0.00091 -0.00087 0.00447 0.00360 2.76315 A1 2.09512 0.00025 0.00012 0.00012 0.00025 2.09536 A2 2.09441 -0.00012 -0.00028 0.00121 0.00092 2.09533 A3 2.09365 -0.00013 0.00016 -0.00132 -0.00116 2.09249 A4 2.10229 -0.00122 -0.00038 0.00014 -0.00024 2.10204 A5 2.09122 0.00058 -0.00003 0.00077 0.00073 2.09196 A6 2.08967 0.00063 0.00041 -0.00090 -0.00050 2.08917 A7 2.08622 0.00055 0.00022 0.00008 0.00030 2.08652 A8 2.09879 0.00390 0.00144 -0.00504 -0.00361 2.09518 A9 2.09797 -0.00446 -0.00168 0.00511 0.00342 2.10139 A10 2.08617 0.00215 0.00019 -0.00015 0.00004 2.08621 A11 2.13797 -0.00905 -0.00293 0.00807 0.00514 2.14310 A12 2.05891 0.00692 0.00273 -0.00794 -0.00521 2.05370 A13 2.10439 -0.00175 -0.00032 0.00006 -0.00026 2.10413 A14 2.09152 0.00087 0.00028 -0.00081 -0.00053 2.09099 A15 2.08726 0.00088 0.00004 0.00072 0.00077 2.08803 A16 2.09211 0.00002 0.00016 -0.00020 -0.00004 2.09207 A17 2.09511 -0.00001 0.00012 -0.00103 -0.00092 2.09419 A18 2.09595 -0.00001 -0.00028 0.00123 0.00096 2.09691 A19 1.96453 0.00030 0.00022 -0.00320 -0.00299 1.96154 A20 1.94345 -0.00058 0.00008 -0.00167 -0.00160 1.94185 A21 1.85184 0.00045 0.00113 -0.00533 -0.00421 1.84764 A22 1.94839 0.00225 0.00198 -0.00972 -0.00774 1.94064 A23 1.93676 0.00291 0.00059 -0.00454 -0.00396 1.93280 A24 2.02998 -0.01225 -0.00172 0.00116 -0.00057 2.02941 A25 1.91866 -0.00115 -0.00296 0.01684 0.01388 1.93254 A26 1.81294 0.00613 -0.00066 0.00369 0.00302 1.81596 A27 1.80811 0.00234 0.00251 -0.00531 -0.00281 1.80530 A28 1.95938 0.00108 0.00179 -0.01091 -0.00912 1.95026 A29 2.15895 -0.01065 0.00104 -0.00441 -0.00337 2.15558 D1 -0.00682 -0.00021 -0.00068 0.00506 0.00437 -0.00245 D2 3.13374 -0.00055 -0.00210 0.01297 0.01087 -3.13858 D3 3.14031 0.00008 -0.00031 0.00247 0.00216 -3.14072 D4 -0.00231 -0.00025 -0.00173 0.01038 0.00865 0.00634 D5 -0.00430 0.00024 0.00065 -0.00166 -0.00100 -0.00530 D6 -3.13952 0.00024 0.00055 -0.00101 -0.00045 -3.13997 D7 3.13176 -0.00006 0.00028 0.00094 0.00121 3.13297 D8 -0.00347 -0.00005 0.00017 0.00159 0.00176 -0.00170 D9 0.01195 -0.00023 -0.00005 -0.00391 -0.00396 0.00799 D10 3.13148 -0.00103 -0.00076 0.00395 0.00318 3.13467 D11 -3.12862 0.00010 0.00137 -0.01182 -0.01044 -3.13906 D12 -0.00908 -0.00069 0.00066 -0.00396 -0.00330 -0.01238 D13 -0.00599 0.00064 0.00081 -0.00060 0.00021 -0.00578 D14 -3.12906 -0.00014 0.00138 0.00082 0.00220 -3.12686 D15 -3.12554 0.00133 0.00147 -0.00833 -0.00687 -3.13241 D16 0.03458 0.00054 0.00204 -0.00691 -0.00487 0.02970 D17 -0.24571 -0.00012 0.00628 -0.03123 -0.02495 -0.27066 D18 1.83131 0.00025 0.00793 -0.04135 -0.03341 1.79790 D19 2.87368 -0.00086 0.00559 -0.02338 -0.01779 2.85589 D20 -1.33249 -0.00049 0.00725 -0.03350 -0.02625 -1.35874 D21 -0.00506 -0.00063 -0.00084 0.00399 0.00314 -0.00192 D22 3.13101 -0.00034 -0.00014 -0.00001 -0.00015 3.13085 D23 3.11884 -0.00005 -0.00145 0.00280 0.00136 3.12020 D24 -0.02828 0.00025 -0.00075 -0.00120 -0.00194 -0.03022 D25 -2.51493 0.00240 -0.02163 0.07866 0.05702 -2.45791 D26 1.62140 0.00018 -0.01965 0.06713 0.04749 1.66888 D27 -0.43907 0.00342 -0.02221 0.07679 0.05458 -0.38449 D28 0.64491 0.00167 -0.02104 0.07998 0.05893 0.70384 D29 -1.50195 -0.00055 -0.01906 0.06845 0.04940 -1.45255 D30 2.72077 0.00269 -0.02162 0.07811 0.05649 2.77726 D31 0.01026 0.00018 0.00011 -0.00288 -0.00276 0.00749 D32 -3.13771 0.00018 0.00022 -0.00354 -0.00332 -3.14103 D33 -3.12583 -0.00011 -0.00059 0.00112 0.00053 -3.12530 D34 0.00939 -0.00012 -0.00048 0.00046 -0.00003 0.00937 D35 -0.08129 0.00067 0.03262 -0.10160 -0.06898 -0.15026 D36 2.06681 0.00058 0.03359 -0.11050 -0.07692 1.98989 D37 -2.21103 0.00256 0.03105 -0.09264 -0.06159 -2.27262 D38 -1.21871 -0.00136 -0.02197 0.06272 0.04075 -1.17796 Item Value Threshold Converged? Maximum Force 0.012252 0.000450 NO RMS Force 0.002590 0.000300 NO Maximum Displacement 0.101294 0.001800 NO RMS Displacement 0.025261 0.001200 NO Predicted change in Energy=-5.929024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298357 -2.804804 0.271623 2 6 0 -1.944919 -2.825674 -0.058987 3 6 0 -1.257959 -1.627256 -0.326629 4 6 0 -1.944297 -0.402277 -0.249159 5 6 0 -3.309504 -0.392790 0.087926 6 6 0 -3.984813 -1.585122 0.342535 7 1 0 0.662369 -2.625593 -0.418318 8 1 0 -3.823634 -3.735935 0.478346 9 1 0 -1.415317 -3.775417 -0.115936 10 6 0 0.191217 -1.659034 -0.670620 11 6 0 -1.287336 0.918834 -0.538103 12 1 0 -3.843322 0.554652 0.159072 13 1 0 -5.041202 -1.569980 0.602251 14 16 0 1.047702 -0.301191 0.206164 15 1 0 -1.636580 1.704422 0.167638 16 1 0 -1.468381 1.226311 -1.588992 17 1 0 0.349212 -1.519876 -1.759499 18 8 0 0.138569 0.956272 -0.421617 19 8 0 0.800801 -0.487194 1.635309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393389 0.000000 3 C 2.430586 1.407037 0.000000 4 C 2.806569 2.430847 1.406284 0.000000 5 C 2.419025 2.793314 2.429938 1.406238 0.000000 6 C 1.401384 2.421024 2.808076 2.431652 1.393745 7 H 4.024361 2.639526 2.166274 3.430227 4.584481 8 H 1.088878 2.155661 3.417192 3.895439 3.404905 9 H 2.153632 1.088914 2.164197 3.416964 3.882225 10 C 3.791798 2.509625 1.489782 2.513462 3.799186 11 C 4.308752 3.831880 2.555026 1.503469 2.490267 12 H 3.405232 3.883051 3.417708 2.165331 1.089802 13 H 2.161393 3.406020 3.896028 3.417492 2.156174 14 S 5.016033 3.924168 2.712635 3.028134 4.359772 15 H 4.806811 4.546229 3.389355 2.169467 2.683901 16 H 4.802144 4.357359 3.127408 2.161931 2.970400 17 H 4.368209 3.140045 2.155840 2.964851 4.250824 18 O 5.141861 4.333075 2.938355 2.492735 3.737487 19 O 4.902453 3.984733 3.063892 3.330765 4.392939 6 7 8 9 10 6 C 0.000000 7 H 4.822632 0.000000 8 H 2.161115 4.707556 0.000000 9 H 3.407330 2.393806 2.480871 0.000000 10 C 4.297810 1.104480 4.663975 2.714351 0.000000 11 C 3.784402 4.047056 5.397486 4.714933 2.974742 12 H 2.152280 5.545140 4.302494 4.971955 4.676141 13 H 1.087952 5.889533 2.487807 4.304276 5.385754 14 S 5.195506 2.437479 5.966696 4.270885 1.829223 15 H 4.045477 4.937362 5.871731 5.491630 3.918719 16 H 4.238794 4.554968 5.868985 5.214402 3.452954 17 H 4.817320 1.766195 5.227955 3.301866 1.109047 18 O 4.903559 3.619964 6.206915 4.989678 2.627661 19 O 5.077284 2.968046 5.768733 4.334795 2.657463 11 12 13 14 15 11 C 0.000000 12 H 2.674274 0.000000 13 H 4.646086 2.478989 0.000000 14 S 2.737663 4.965561 6.232292 0.000000 15 H 1.112290 2.488323 4.743633 3.351020 0.000000 16 H 1.109814 3.024433 5.038436 3.447684 1.828286 17 H 3.180788 5.055880 5.885316 2.415971 4.248921 18 O 1.431145 4.044002 5.853229 1.673872 2.014473 19 O 3.325801 4.983231 6.030641 1.462194 3.591387 16 17 18 19 16 H 0.000000 17 H 3.297614 0.000000 18 O 2.004488 2.822341 0.000000 19 O 4.299000 3.577022 2.598671 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 2.853082 -0.902128 -0.154607 2 6 0 1.633090 -1.429885 0.263274 3 6 0 0.517046 -0.591576 0.440578 4 6 0 0.636547 0.785874 0.183702 5 6 0 1.871863 1.307303 -0.240105 6 6 0 2.974961 0.471417 -0.404402 7 1 0 -0.819889 -2.264648 0.766426 8 1 0 3.712512 -1.556757 -0.290602 9 1 0 1.542698 -2.497210 0.459183 10 6 0 -0.785492 -1.166473 0.879142 11 6 0 -0.502432 1.750079 0.366608 12 1 0 1.966852 2.372452 -0.450111 13 1 0 3.927642 0.882093 -0.732095 14 16 0 -2.137167 -0.398948 -0.085191 15 1 0 -0.517502 2.512766 -0.442880 16 1 0 -0.449957 2.235899 1.363058 17 1 0 -0.972034 -0.966077 1.953864 18 8 0 -1.818524 1.188533 0.339329 19 8 0 -1.854930 -0.648909 -1.497945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050197 0.7768134 0.6501455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1829884150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004653 -0.000544 0.000288 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) = -0.772846103030E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.000698016 0.000626709 -0.000057420 2 6 0.000901886 0.000395236 -0.000975454 3 6 0.001562684 -0.000076128 -0.000338610 4 6 -0.000737404 0.000068221 -0.001090098 5 6 0.001113797 0.000053126 0.000361516 6 6 0.000563095 -0.000810055 0.000092440 7 1 -0.000154140 0.000076746 0.000482825 8 1 0.000005620 -0.000053233 -0.000021843 9 1 -0.000026408 0.000181232 0.000455264 10 6 -0.001890968 -0.000351172 -0.001195485 11 6 0.000462235 -0.001960539 0.003024343 12 1 0.000031504 -0.000108149 -0.000201258 13 1 -0.000161082 0.000029887 0.000051202 14 16 -0.001957192 0.000330633 0.002996513 15 1 -0.000781112 0.000243615 -0.001484808 16 1 -0.000542549 0.001015357 0.000063187 17 1 -0.000883348 -0.000038026 0.000892577 18 8 0.002073739 0.000183263 -0.001498904 19 8 0.001117659 0.000193278 -0.001555987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024343 RMS 0.001003245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002883515 RMS 0.000688409 Search for a local minimum. Step number 43 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 40 41 42 43 DE= -2.99D-05 DEPred=-5.93D-05 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2521D+00 5.8134D-01 Trust test= 5.04D-01 RLast= 1.94D-01 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.01026 0.01114 0.01943 0.02004 Eigenvalues --- 0.02094 0.02136 0.02163 0.02292 0.02302 Eigenvalues --- 0.02901 0.05180 0.06184 0.07670 0.10854 Eigenvalues --- 0.11201 0.13788 0.13982 0.15943 0.16000 Eigenvalues --- 0.16010 0.16038 0.16137 0.19137 0.21999 Eigenvalues --- 0.22488 0.23025 0.24145 0.24999 0.25682 Eigenvalues --- 0.28529 0.28865 0.32942 0.33652 0.33684 Eigenvalues --- 0.33696 0.33802 0.34762 0.38791 0.40366 Eigenvalues --- 0.41812 0.42158 0.42490 0.45700 0.48545 Eigenvalues --- 0.50806 0.52752 0.74924 0.79159 1.50961 Eigenvalues --- 5.88405 RFO step: Lambda=-4.83957822D-05 EMin= 4.94917721D-04 Quartic linear search produced a step of -0.35679. Iteration 1 RMS(Cart)= 0.00830693 RMS(Int)= 0.00005394 Iteration 2 RMS(Cart)= 0.00007288 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 0.00013 0.00050 0.00013 0.00063 2.63375 R2 2.64823 -0.00085 -0.00067 -0.00045 -0.00113 2.64711 R3 2.05768 0.00004 0.00005 0.00005 0.00010 2.05778 R4 2.65891 -0.00087 -0.00056 -0.00026 -0.00082 2.65809 R5 2.05775 -0.00019 -0.00008 -0.00016 -0.00024 2.05751 R6 2.65749 -0.00035 0.00069 -0.00035 0.00034 2.65783 R7 2.81528 -0.00288 -0.00211 -0.00116 -0.00327 2.81201 R8 2.65741 -0.00091 -0.00092 -0.00044 -0.00136 2.65605 R9 2.84115 -0.00013 -0.00086 -0.00054 -0.00140 2.83975 R10 2.63380 0.00018 0.00054 0.00007 0.00061 2.63440 R11 2.05943 -0.00012 -0.00001 -0.00009 -0.00011 2.05932 R12 2.05593 0.00017 0.00015 0.00019 0.00034 2.05627 R13 2.08717 -0.00002 0.00003 0.00003 0.00005 2.08722 R14 2.09579 -0.00101 -0.00073 -0.00069 -0.00141 2.09438 R15 2.10192 -0.00052 -0.00046 -0.00051 -0.00097 2.10095 R16 2.09724 0.00031 0.00004 0.00026 0.00029 2.09754 R17 2.70447 0.00124 0.00114 0.00060 0.00174 2.70622 R18 3.16316 -0.00031 -0.00180 -0.00026 -0.00206 3.16110 R19 2.76315 -0.00173 -0.00128 -0.00093 -0.00221 2.76094 A1 2.09536 -0.00020 -0.00009 -0.00020 -0.00029 2.09507 A2 2.09533 0.00006 -0.00033 0.00010 -0.00023 2.09510 A3 2.09249 0.00014 0.00041 0.00010 0.00051 2.09300 A4 2.10204 -0.00005 0.00009 -0.00014 -0.00006 2.10199 A5 2.09196 -0.00002 -0.00026 -0.00008 -0.00034 2.09161 A6 2.08917 0.00007 0.00018 0.00024 0.00041 2.08959 A7 2.08652 0.00038 -0.00011 0.00044 0.00033 2.08685 A8 2.09518 -0.00070 0.00129 -0.00059 0.00069 2.09587 A9 2.10139 0.00033 -0.00122 0.00014 -0.00108 2.10031 A10 2.08621 -0.00033 -0.00001 -0.00038 -0.00040 2.08581 A11 2.14310 0.00041 -0.00183 0.00053 -0.00131 2.14180 A12 2.05370 -0.00008 0.00186 -0.00006 0.00179 2.05549 A13 2.10413 0.00019 0.00009 0.00019 0.00028 2.10442 A14 2.09099 -0.00012 0.00019 -0.00018 0.00001 2.09101 A15 2.08803 -0.00007 -0.00027 0.00000 -0.00028 2.08775 A16 2.09207 0.00001 0.00002 0.00011 0.00012 2.09219 A17 2.09419 0.00002 0.00033 -0.00006 0.00027 2.09446 A18 2.09691 -0.00003 -0.00034 -0.00005 -0.00039 2.09652 A19 1.96154 -0.00021 0.00107 -0.00058 0.00048 1.96203 A20 1.94185 -0.00121 0.00057 -0.00176 -0.00119 1.94066 A21 1.84764 0.00069 0.00150 0.00105 0.00255 1.85019 A22 1.94064 0.00060 0.00276 0.00058 0.00334 1.94398 A23 1.93280 -0.00066 0.00141 -0.00046 0.00095 1.93375 A24 2.02941 0.00095 0.00020 0.00080 0.00100 2.03041 A25 1.93254 -0.00102 -0.00495 -0.00334 -0.00830 1.92425 A26 1.81596 -0.00021 -0.00108 0.00353 0.00245 1.81841 A27 1.80530 0.00025 0.00100 -0.00127 -0.00026 1.80503 A28 1.95026 0.00155 0.00325 0.00176 0.00502 1.95528 A29 2.15558 -0.00085 0.00120 -0.00253 -0.00133 2.15425 D1 -0.00245 0.00002 -0.00156 -0.00118 -0.00274 -0.00519 D2 -3.13858 -0.00007 -0.00388 -0.00400 -0.00788 3.13673 D3 -3.14072 0.00001 -0.00077 0.00021 -0.00056 -3.14128 D4 0.00634 -0.00008 -0.00309 -0.00261 -0.00570 0.00064 D5 -0.00530 -0.00002 0.00036 0.00127 0.00163 -0.00367 D6 -3.13997 -0.00003 0.00016 0.00117 0.00134 -3.13864 D7 3.13297 -0.00001 -0.00043 -0.00012 -0.00055 3.13242 D8 -0.00170 -0.00002 -0.00063 -0.00021 -0.00084 -0.00254 D9 0.00799 0.00006 0.00141 -0.00079 0.00062 0.00861 D10 3.13467 0.00040 -0.00114 -0.00183 -0.00296 3.13171 D11 -3.13906 0.00015 0.00373 0.00202 0.00575 -3.13331 D12 -0.01238 0.00049 0.00118 0.00099 0.00217 -0.01022 D13 -0.00578 -0.00013 -0.00007 0.00266 0.00259 -0.00320 D14 -3.12686 -0.00015 -0.00079 -0.00238 -0.00316 -3.13002 D15 -3.13241 -0.00047 0.00245 0.00371 0.00616 -3.12625 D16 0.02970 -0.00049 0.00174 -0.00133 0.00041 0.03011 D17 -0.27066 -0.00032 0.00890 -0.00252 0.00639 -0.26427 D18 1.79790 -0.00041 0.01192 -0.00278 0.00914 1.80704 D19 2.85589 0.00002 0.00635 -0.00356 0.00279 2.85869 D20 -1.35874 -0.00007 0.00937 -0.00382 0.00555 -1.35319 D21 -0.00192 0.00013 -0.00112 -0.00260 -0.00372 -0.00564 D22 3.13085 0.00012 0.00005 -0.00086 -0.00081 3.13005 D23 3.12020 0.00015 -0.00048 0.00219 0.00171 3.12191 D24 -0.03022 0.00015 0.00069 0.00393 0.00463 -0.02559 D25 -2.45791 -0.00138 -0.02034 0.00008 -0.02026 -2.47818 D26 1.66888 -0.00002 -0.01694 0.00431 -0.01264 1.65625 D27 -0.38449 -0.00051 -0.01947 0.00578 -0.01369 -0.39818 D28 0.70384 -0.00140 -0.02103 -0.00487 -0.02589 0.67794 D29 -1.45255 -0.00004 -0.01762 -0.00064 -0.01827 -1.47082 D30 2.77726 -0.00053 -0.02016 0.00083 -0.01933 2.75794 D31 0.00749 -0.00005 0.00099 0.00063 0.00162 0.00911 D32 -3.14103 -0.00004 0.00118 0.00073 0.00191 -3.13912 D33 -3.12530 -0.00004 -0.00019 -0.00110 -0.00129 -3.12659 D34 0.00937 -0.00004 0.00001 -0.00101 -0.00100 0.00837 D35 -0.15026 -0.00179 0.02461 -0.00711 0.01750 -0.13276 D36 1.98989 -0.00060 0.02745 -0.00324 0.02421 2.01409 D37 -2.27262 -0.00171 0.02198 -0.00606 0.01591 -2.25671 D38 -1.17796 -0.00160 -0.01454 0.00123 -0.01331 -1.19127 Item Value Threshold Converged? Maximum Force 0.002884 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.034883 0.001800 NO RMS Displacement 0.008284 0.001200 NO Predicted change in Energy=-3.059076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297351 -2.804675 0.272401 2 6 0 -1.944283 -2.825326 -0.061117 3 6 0 -1.258696 -1.627234 -0.331435 4 6 0 -1.944981 -0.402066 -0.253228 5 6 0 -3.307829 -0.392686 0.090347 6 6 0 -3.982759 -1.585277 0.346498 7 1 0 0.660733 -2.624524 -0.425810 8 1 0 -3.821730 -3.736019 0.480716 9 1 0 -1.413597 -3.774591 -0.113340 10 6 0 0.188971 -1.657284 -0.674450 11 6 0 -1.286449 0.917584 -0.541423 12 1 0 -3.841644 0.554583 0.162916 13 1 0 -5.038480 -1.569604 0.609635 14 16 0 1.042958 -0.302833 0.215496 15 1 0 -1.647904 1.710343 0.149179 16 1 0 -1.455336 1.220334 -1.595868 17 1 0 0.346193 -1.511093 -1.761757 18 8 0 0.138786 0.958910 -0.407946 19 8 0 0.797647 -0.500196 1.642193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393720 0.000000 3 C 2.430453 1.406601 0.000000 4 C 2.806728 2.430863 1.406464 0.000000 5 C 2.418873 2.792836 2.429189 1.405520 0.000000 6 C 1.400788 2.420590 2.807468 2.431501 1.394065 7 H 4.023231 2.638074 2.165110 3.429118 4.582249 8 H 1.088930 2.155864 3.416973 3.895651 3.405049 9 H 2.153616 1.088788 2.163955 3.416996 3.881609 10 C 3.790446 2.508241 1.488053 2.511325 3.796279 11 C 4.308277 3.830510 2.553618 1.502730 2.490365 12 H 3.404828 3.882519 3.417065 2.164644 1.089744 13 H 2.161170 3.405995 3.895601 3.417223 2.156375 14 S 5.010064 3.919578 2.711232 3.026108 4.353514 15 H 4.808456 4.550204 3.394392 2.170820 2.679840 16 H 4.804597 4.354526 3.121875 2.162086 2.979410 17 H 4.368818 3.140965 2.152899 2.958898 4.246528 18 O 5.141448 4.333579 2.940570 2.493648 3.735540 19 O 4.894483 3.978149 3.064958 3.335305 4.390298 6 7 8 9 10 6 C 0.000000 7 H 4.820635 0.000000 8 H 2.160934 4.706345 0.000000 9 H 3.406632 2.392308 2.480623 0.000000 10 C 4.295446 1.104507 4.662754 2.714049 0.000000 11 C 3.784548 4.043688 5.397076 4.713377 2.970606 12 H 2.152351 5.542988 4.302401 4.971265 4.673264 13 H 1.088133 5.887787 2.488062 4.304003 5.383569 14 S 5.188416 2.438774 5.960058 4.265665 1.831893 15 H 4.043711 4.944845 5.873525 5.496210 3.923440 16 H 4.246423 4.541995 5.871751 5.210462 3.439977 17 H 4.815607 1.767320 5.229776 3.307198 1.108299 18 O 4.901960 3.621291 6.206268 4.990263 2.630211 19 O 5.070356 2.967853 5.758317 4.323559 2.660108 11 12 13 14 15 11 C 0.000000 12 H 2.675235 0.000000 13 H 4.646372 2.478739 0.000000 14 S 2.736509 4.959563 6.224464 0.000000 15 H 1.111777 2.479610 4.739840 3.361252 0.000000 16 H 1.109970 3.038258 5.048457 3.441301 1.822739 17 H 3.170679 5.050679 5.884014 2.419690 4.243318 18 O 1.432068 4.041434 5.850892 1.672783 2.016755 19 O 3.334927 4.982353 6.022474 1.461025 3.618880 16 17 18 19 16 H 0.000000 17 H 3.276235 0.000000 18 O 2.005175 2.824312 0.000000 19 O 4.303626 3.579469 2.601184 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 2.850665 -0.901994 -0.154807 2 6 0 1.631471 -1.428241 0.268375 3 6 0 0.517107 -0.588968 0.448205 4 6 0 0.636199 0.788077 0.188003 5 6 0 1.868798 1.306814 -0.244543 6 6 0 2.971396 0.470008 -0.410231 7 1 0 -0.819053 -2.259749 0.781170 8 1 0 3.709145 -1.557660 -0.292225 9 1 0 1.540032 -2.495836 0.461610 10 6 0 -0.784252 -1.160987 0.888159 11 6 0 -0.503354 1.750591 0.370170 12 1 0 1.963610 2.371246 -0.457937 13 1 0 3.922801 0.879835 -0.743253 14 16 0 -2.133632 -0.398863 -0.088659 15 1 0 -0.511022 2.525263 -0.427247 16 1 0 -0.458681 2.229401 1.370559 17 1 0 -0.971650 -0.952220 1.960364 18 8 0 -1.820743 1.190641 0.328211 19 8 0 -1.849914 -0.661926 -1.497522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010286 0.7779742 0.6512053 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2132876546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001557 0.000179 -0.000243 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) = -0.773320526075E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 -0.000437822 0.000367796 0.000033181 2 6 0.000656344 0.000223979 -0.000655903 3 6 0.000878383 -0.000128222 -0.000014425 4 6 -0.000408408 0.000095390 -0.000504934 5 6 0.000566528 0.000082769 0.000094971 6 6 0.000270860 -0.000508049 0.000001907 7 1 -0.000073273 0.000137591 0.000334864 8 1 0.000005922 -0.000037517 -0.000046189 9 1 -0.000036030 0.000108063 0.000222339 10 6 -0.001012752 0.000036320 -0.000713330 11 6 0.000546172 -0.001220778 0.002020064 12 1 -0.000006336 -0.000063965 -0.000098672 13 1 -0.000081515 0.000036118 0.000058761 14 16 -0.001210348 -0.000144362 0.001703299 15 1 -0.000452816 0.000091038 -0.000959786 16 1 -0.000495903 0.000730356 -0.000138853 17 1 -0.000497215 0.000055398 0.000701685 18 8 0.001102514 0.000070538 -0.001113943 19 8 0.000685695 0.000067535 -0.000925037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020064 RMS 0.000615786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619407 RMS 0.000421233 Search for a local minimum. Step number 44 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 41 42 43 44 DE= -4.74D-05 DEPred=-3.06D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.36D-02 DXNew= 1.2521D+00 1.9073D-01 Trust test= 1.55D+00 RLast= 6.36D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00029 0.01016 0.01160 0.01935 0.01997 Eigenvalues --- 0.02098 0.02138 0.02155 0.02229 0.02300 Eigenvalues --- 0.03059 0.04973 0.05294 0.07474 0.10148 Eigenvalues --- 0.11122 0.13824 0.13887 0.15575 0.15999 Eigenvalues --- 0.16001 0.16026 0.16047 0.18027 0.21992 Eigenvalues --- 0.22289 0.22543 0.23788 0.24951 0.25443 Eigenvalues --- 0.25946 0.28842 0.32675 0.33645 0.33668 Eigenvalues --- 0.33686 0.33724 0.35208 0.38439 0.40177 Eigenvalues --- 0.41495 0.41952 0.42181 0.44750 0.47053 Eigenvalues --- 0.48545 0.50870 0.62839 0.79537 1.47136 Eigenvalues --- 5.88938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-3.04348815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76104 -0.76104 Iteration 1 RMS(Cart)= 0.10140439 RMS(Int)= 0.02223799 Iteration 2 RMS(Cart)= 0.05620204 RMS(Int)= 0.00192180 Iteration 3 RMS(Cart)= 0.00306524 RMS(Int)= 0.00006643 Iteration 4 RMS(Cart)= 0.00000685 RMS(Int)= 0.00006636 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 0.00022 0.00048 -0.00332 -0.00285 2.63090 R2 2.64711 -0.00033 -0.00086 0.00259 0.00172 2.64882 R3 2.05778 0.00002 0.00008 -0.00028 -0.00021 2.05757 R4 2.65809 -0.00062 -0.00063 0.00394 0.00332 2.66141 R5 2.05751 -0.00012 -0.00018 -0.00001 -0.00019 2.05732 R6 2.65783 -0.00058 0.00026 -0.00558 -0.00531 2.65252 R7 2.81201 -0.00162 -0.00249 0.00758 0.00510 2.81711 R8 2.65605 -0.00051 -0.00103 0.00615 0.00512 2.66117 R9 2.83975 -0.00039 -0.00106 0.00453 0.00346 2.84321 R10 2.63440 0.00020 0.00046 -0.00380 -0.00335 2.63105 R11 2.05932 -0.00006 -0.00008 0.00005 -0.00004 2.05928 R12 2.05627 0.00009 0.00026 -0.00015 0.00011 2.05638 R13 2.08722 -0.00008 0.00004 -0.00004 0.00000 2.08721 R14 2.09438 -0.00075 -0.00108 0.00374 0.00266 2.09704 R15 2.10095 -0.00038 -0.00074 0.00093 0.00020 2.10115 R16 2.09754 0.00041 0.00022 0.00256 0.00279 2.10033 R17 2.70622 0.00054 0.00133 -0.00630 -0.00497 2.70125 R18 3.16110 0.00006 -0.00157 0.00742 0.00585 3.16695 R19 2.76094 -0.00103 -0.00168 0.00452 0.00284 2.76377 A1 2.09507 -0.00007 -0.00022 -0.00131 -0.00154 2.09353 A2 2.09510 0.00000 -0.00017 0.00283 0.00266 2.09777 A3 2.09300 0.00007 0.00039 -0.00151 -0.00112 2.09188 A4 2.10199 -0.00020 -0.00004 0.00143 0.00139 2.10338 A5 2.09161 0.00007 -0.00026 0.00033 0.00006 2.09167 A6 2.08959 0.00013 0.00031 -0.00176 -0.00145 2.08813 A7 2.08685 0.00034 0.00025 0.00098 0.00122 2.08807 A8 2.09587 0.00016 0.00053 -0.01678 -0.01630 2.07957 A9 2.10031 -0.00050 -0.00082 0.01610 0.01523 2.11554 A10 2.08581 0.00005 -0.00031 -0.00295 -0.00326 2.08255 A11 2.14180 -0.00084 -0.00099 0.02697 0.02595 2.16775 A12 2.05549 0.00080 0.00136 -0.02394 -0.02260 2.03289 A13 2.10442 -0.00013 0.00022 0.00244 0.00266 2.10708 A14 2.09101 0.00008 0.00001 -0.00261 -0.00260 2.08840 A15 2.08775 0.00005 -0.00021 0.00016 -0.00005 2.08770 A16 2.09219 0.00001 0.00009 -0.00052 -0.00044 2.09175 A17 2.09446 0.00003 0.00020 -0.00163 -0.00142 2.09304 A18 2.09652 -0.00004 -0.00030 0.00216 0.00186 2.09838 A19 1.96203 -0.00005 0.00037 -0.00640 -0.00609 1.95594 A20 1.94066 -0.00061 -0.00091 -0.01062 -0.01158 1.92909 A21 1.85019 0.00043 0.00194 -0.00488 -0.00304 1.84715 A22 1.94398 0.00051 0.00254 -0.01932 -0.01697 1.92701 A23 1.93375 -0.00010 0.00072 -0.00766 -0.00696 1.92679 A24 2.03041 -0.00054 0.00076 0.01218 0.01292 2.04333 A25 1.92425 -0.00073 -0.00631 0.01184 0.00550 1.92975 A26 1.81841 0.00050 0.00186 0.02400 0.02588 1.84429 A27 1.80503 0.00031 -0.00020 -0.01848 -0.01862 1.78642 A28 1.95528 0.00107 0.00382 -0.01107 -0.00726 1.94802 A29 2.15425 -0.00111 -0.00101 -0.01529 -0.01630 2.13796 D1 -0.00519 0.00000 -0.00209 0.00605 0.00395 -0.00124 D2 3.13673 -0.00009 -0.00600 0.01183 0.00578 -3.14068 D3 -3.14128 0.00001 -0.00043 0.00330 0.00288 -3.13840 D4 0.00064 -0.00008 -0.00434 0.00908 0.00471 0.00535 D5 -0.00367 0.00003 0.00124 -0.00062 0.00064 -0.00303 D6 -3.13864 0.00001 0.00102 -0.00059 0.00043 -3.13821 D7 3.13242 0.00001 -0.00042 0.00214 0.00172 3.13414 D8 -0.00254 0.00000 -0.00064 0.00217 0.00151 -0.00104 D9 0.00861 -0.00003 0.00047 -0.00641 -0.00596 0.00265 D10 3.13171 0.00007 -0.00225 0.01244 0.01000 -3.14147 D11 -3.13331 0.00006 0.00438 -0.01219 -0.00778 -3.14110 D12 -0.01022 0.00016 0.00165 0.00666 0.00818 -0.00204 D13 -0.00320 0.00004 0.00197 0.00140 0.00339 0.00019 D14 -3.13002 0.00003 -0.00241 -0.00561 -0.00811 -3.13813 D15 -3.12625 -0.00007 0.00469 -0.01714 -0.01257 -3.13881 D16 0.03011 -0.00008 0.00031 -0.02415 -0.02406 0.00605 D17 -0.26427 -0.00021 0.00486 -0.09334 -0.08850 -0.35277 D18 1.80704 -0.00010 0.00696 -0.11105 -0.10404 1.70300 D19 2.85869 -0.00010 0.00212 -0.07450 -0.07243 2.78625 D20 -1.35319 0.00001 0.00422 -0.09222 -0.08797 -1.44117 D21 -0.00564 -0.00002 -0.00283 0.00399 0.00115 -0.00449 D22 3.13005 0.00003 -0.00061 0.00299 0.00242 3.13246 D23 3.12191 -0.00002 0.00130 0.01107 0.01217 3.13408 D24 -0.02559 0.00003 0.00352 0.01007 0.01344 -0.01215 D25 -2.47818 -0.00052 -0.01542 0.21628 0.20095 -2.27723 D26 1.65625 0.00013 -0.00962 0.22021 0.21055 1.86679 D27 -0.39818 0.00016 -0.01042 0.24186 0.23141 -0.16677 D28 0.67794 -0.00053 -0.01971 0.20923 0.18961 0.86755 D29 -1.47082 0.00012 -0.01390 0.21316 0.19921 -1.27161 D30 2.75794 0.00015 -0.01471 0.23481 0.22007 2.97801 D31 0.00911 -0.00001 0.00123 -0.00440 -0.00319 0.00593 D32 -3.13912 0.00000 0.00146 -0.00445 -0.00298 3.14108 D33 -3.12659 -0.00006 -0.00098 -0.00339 -0.00444 -3.13103 D34 0.00837 -0.00005 -0.00076 -0.00344 -0.00424 0.00413 D35 -0.13276 -0.00087 0.01332 -0.33141 -0.31826 -0.45102 D36 2.01409 -0.00018 0.01842 -0.33041 -0.31176 1.70233 D37 -2.25671 -0.00067 0.01211 -0.31542 -0.30337 -2.56008 D38 -1.19127 -0.00090 -0.01013 0.20165 0.19152 -0.99975 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.413767 0.001800 NO RMS Displacement 0.110750 0.001200 NO Predicted change in Energy=-1.271282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.321154 -2.812932 0.235011 2 6 0 -1.962287 -2.840234 -0.066641 3 6 0 -1.259210 -1.644062 -0.308137 4 6 0 -1.935242 -0.415794 -0.240474 5 6 0 -3.308986 -0.400853 0.068903 6 6 0 -3.998759 -1.587701 0.301468 7 1 0 0.650676 -2.659801 -0.300163 8 1 0 -3.858930 -3.740682 0.423717 9 1 0 -1.437902 -3.792889 -0.118650 10 6 0 0.195239 -1.708699 -0.628666 11 6 0 -1.287842 0.920435 -0.483518 12 1 0 -3.837328 0.550181 0.131285 13 1 0 -5.060188 -1.566681 0.540389 14 16 0 1.113985 -0.214081 0.124721 15 1 0 -1.536230 1.626867 0.338392 16 1 0 -1.608877 1.333796 -1.464018 17 1 0 0.354488 -1.659760 -1.725797 18 8 0 0.137141 0.942477 -0.594115 19 8 0 0.895655 -0.281240 1.569299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392214 0.000000 3 C 2.431642 1.408355 0.000000 4 C 2.809468 2.430814 1.403653 0.000000 5 C 2.417823 2.789722 2.426791 1.408230 0.000000 6 C 1.401698 2.419000 2.807121 2.434168 1.392294 7 H 4.010648 2.629575 2.163204 3.424340 4.573618 8 H 1.088821 2.156041 3.419060 3.898282 3.403350 9 H 2.152215 1.088686 2.164554 3.415693 3.878407 10 C 3.785537 2.500232 1.490750 2.522151 3.804820 11 C 4.311459 3.843344 2.570646 1.504561 2.477094 12 H 3.404075 3.879415 3.413867 2.165466 1.089725 13 H 2.161165 3.404029 3.895307 3.420464 2.155959 14 S 5.141658 4.049289 2.804329 3.077636 4.427265 15 H 4.786279 4.505615 3.345702 2.160269 2.706832 16 H 4.797285 4.415890 3.213404 2.159777 2.872146 17 H 4.322606 3.084439 2.148029 2.999417 4.269290 18 O 5.172075 4.358294 2.953263 2.502945 3.757649 19 O 5.096202 4.170441 3.166305 3.362642 4.465927 6 7 8 9 10 6 C 0.000000 7 H 4.809221 0.000000 8 H 2.160977 4.693491 0.000000 9 H 3.405487 2.383064 2.481585 0.000000 10 C 4.297605 1.104506 4.655400 2.696500 0.000000 11 C 3.775715 4.075482 5.399961 4.729806 3.022075 12 H 2.150712 5.534646 4.300870 4.968095 4.684192 13 H 1.088189 5.874981 2.486546 4.302474 5.385756 14 S 5.297001 2.525218 6.103785 4.402184 1.909337 15 H 4.049551 4.854465 5.849171 5.439882 3.880617 16 H 4.166968 4.733810 5.863157 5.303032 3.634477 17 H 4.802683 1.766421 5.167547 3.216493 1.109708 18 O 4.930471 3.650552 6.239916 5.013035 2.652037 19 O 5.222023 3.035202 5.990507 4.541623 2.712798 11 12 13 14 15 11 C 0.000000 12 H 2.648575 0.000000 13 H 4.633004 2.478680 0.000000 14 S 2.725042 5.009954 6.334249 0.000000 15 H 1.111882 2.548960 4.760024 3.233943 0.000000 16 H 1.111445 2.850445 4.933757 3.511978 1.827526 17 H 3.301198 5.089588 5.870518 2.468044 4.317130 18 O 1.429438 4.059126 5.881769 1.675880 2.034240 19 O 3.228891 5.016002 6.179246 1.462527 3.327172 16 17 18 19 16 H 0.000000 17 H 3.589527 0.000000 18 O 1.989584 2.845976 0.000000 19 O 4.252297 3.612594 2.598689 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 2.915816 -0.866318 -0.164711 2 6 0 1.700473 -1.434382 0.207452 3 6 0 0.557560 -0.629494 0.378820 4 6 0 0.646199 0.755570 0.169099 5 6 0 1.880192 1.318003 -0.210428 6 6 0 3.007181 0.516796 -0.373047 7 1 0 -0.738762 -2.351970 0.557920 8 1 0 3.795431 -1.493912 -0.298633 9 1 0 1.631676 -2.508717 0.369648 10 6 0 -0.728223 -1.269651 0.777939 11 6 0 -0.505898 1.710289 0.326866 12 1 0 1.953164 2.391499 -0.383003 13 1 0 3.956600 0.959910 -0.667002 14 16 0 -2.202356 -0.387721 -0.055548 15 1 0 -0.589149 2.368347 -0.565496 16 1 0 -0.382271 2.317451 1.249570 17 1 0 -0.883137 -1.181813 1.873265 18 8 0 -1.803808 1.139408 0.508024 19 8 0 -1.989399 -0.502175 -1.497954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0462186 0.7490767 0.6306208 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 342.8800299932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.023748 -0.007037 -0.001612 Ang= -2.84 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) = -0.751510262471E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-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 -0.000688516 0.000352556 0.000040504 2 6 0.000374489 0.000267389 -0.000397229 3 6 0.007669878 0.001826665 0.000311739 4 6 -0.001156620 0.000094640 -0.000116448 5 6 0.000903403 0.000305120 -0.000041898 6 6 -0.000044095 -0.000814553 0.000221698 7 1 0.000896470 0.004608963 0.001874268 8 1 0.000093754 -0.000072351 -0.000095757 9 1 0.000017260 0.000065502 0.000329656 10 6 0.006751802 0.013905747 0.003816398 11 6 0.000240413 -0.002202124 0.001667772 12 1 -0.000123995 -0.000079221 -0.000034736 13 1 -0.000046587 0.000120987 -0.000037877 14 16 -0.019598899 -0.021321851 -0.005813476 15 1 0.000029111 0.000647304 -0.000882391 16 1 -0.000057442 0.001259864 0.000261718 17 1 0.000069870 0.001358675 0.003193137 18 8 0.002667221 -0.000564476 -0.000950926 19 8 0.002002483 0.000241163 -0.003346153 ------------------------------------------------------------------- Cartesian Forces: Max 0.021321851 RMS 0.004709461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.092903844 RMS 0.018303348 Search for a local minimum. Step number 45 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 40 41 42 43 45 44 DE= 2.18D-03 DEPred=-1.27D-04 R=-1.72D+01 Trust test=-1.72D+01 RLast= 7.92D-01 DXMaxT set to 3.72D-01 ITU= -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82027. Iteration 1 RMS(Cart)= 0.09407296 RMS(Int)= 0.01208390 Iteration 2 RMS(Cart)= 0.02654799 RMS(Int)= 0.00063664 Iteration 3 RMS(Cart)= 0.00092230 RMS(Int)= 0.00000980 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63090 0.00522 0.00233 0.00000 0.00233 2.63324 R2 2.64882 0.00677 -0.00141 0.00000 -0.00141 2.64742 R3 2.05757 0.00000 0.00017 0.00000 0.00017 2.05774 R4 2.66141 -0.00250 -0.00272 0.00000 -0.00272 2.65869 R5 2.05732 -0.00006 0.00016 0.00000 0.00016 2.05748 R6 2.65252 -0.01942 0.00436 0.00000 0.00436 2.65688 R7 2.81711 0.00476 -0.00418 0.00000 -0.00418 2.81293 R8 2.66117 -0.00526 -0.00420 0.00000 -0.00420 2.65697 R9 2.84321 -0.02435 -0.00284 0.00000 -0.00284 2.84037 R10 2.63105 0.00277 0.00275 0.00000 0.00275 2.63380 R11 2.05928 -0.00001 0.00003 0.00000 0.00003 2.05931 R12 2.05638 0.00004 -0.00009 0.00000 -0.00009 2.05629 R13 2.08721 -0.00304 0.00000 0.00000 0.00000 2.08722 R14 2.09704 -0.00309 -0.00218 0.00000 -0.00218 2.09486 R15 2.10115 -0.00025 -0.00016 0.00000 -0.00016 2.10099 R16 2.10033 0.00025 -0.00229 0.00000 -0.00229 2.09804 R17 2.70125 -0.01443 0.00408 0.00000 0.00408 2.70532 R18 3.16695 0.00036 -0.00480 0.00000 -0.00480 3.16215 R19 2.76377 -0.00362 -0.00233 0.00000 -0.00233 2.76145 A1 2.09353 0.00244 0.00126 0.00000 0.00126 2.09480 A2 2.09777 -0.00135 -0.00219 0.00000 -0.00219 2.09558 A3 2.09188 -0.00109 0.00092 0.00000 0.00092 2.09279 A4 2.10338 -0.00698 -0.00114 0.00000 -0.00114 2.10223 A5 2.09167 0.00347 -0.00005 0.00000 -0.00005 2.09163 A6 2.08813 0.00351 0.00119 0.00000 0.00119 2.08933 A7 2.08807 0.00029 -0.00100 0.00000 -0.00100 2.08707 A8 2.07957 0.02962 0.01337 0.00000 0.01338 2.09295 A9 2.11554 -0.02992 -0.01249 0.00000 -0.01249 2.10306 A10 2.08255 0.01661 0.00267 0.00000 0.00267 2.08522 A11 2.16775 -0.06659 -0.02129 0.00000 -0.02128 2.14647 A12 2.03289 0.04999 0.01854 0.00000 0.01855 2.05143 A13 2.10708 -0.01221 -0.00218 0.00000 -0.00218 2.10489 A14 2.08840 0.00624 0.00213 0.00000 0.00213 2.09054 A15 2.08770 0.00597 0.00004 0.00000 0.00004 2.08774 A16 2.09175 -0.00016 0.00036 0.00000 0.00036 2.09211 A17 2.09304 0.00020 0.00117 0.00000 0.00117 2.09420 A18 2.09838 -0.00004 -0.00153 0.00000 -0.00153 2.09685 A19 1.95594 0.00365 0.00499 0.00000 0.00500 1.96094 A20 1.92909 0.00139 0.00950 0.00000 0.00950 1.93859 A21 1.84715 0.00092 0.00249 0.00000 0.00250 1.84966 A22 1.92701 0.01468 0.01392 0.00000 0.01395 1.94096 A23 1.92679 0.02891 0.00571 0.00000 0.00571 1.93250 A24 2.04333 -0.09290 -0.01060 0.00000 -0.01060 2.03273 A25 1.92975 -0.00660 -0.00451 0.00000 -0.00451 1.92524 A26 1.84429 0.03920 -0.02123 0.00000 -0.02123 1.82305 A27 1.78642 0.01771 0.01527 0.00000 0.01526 1.80168 A28 1.94802 0.00267 0.00595 0.00000 0.00595 1.95397 A29 2.13796 -0.06275 0.01337 0.00000 0.01337 2.15132 D1 -0.00124 -0.00145 -0.00324 0.00000 -0.00324 -0.00448 D2 -3.14068 -0.00317 -0.00474 0.00000 -0.00473 3.13778 D3 -3.13840 0.00032 -0.00236 0.00000 -0.00236 -3.14077 D4 0.00535 -0.00141 -0.00386 0.00000 -0.00386 0.00150 D5 -0.00303 0.00125 -0.00052 0.00000 -0.00053 -0.00356 D6 -3.13821 0.00131 -0.00035 0.00000 -0.00035 -3.13856 D7 3.13414 -0.00051 -0.00141 0.00000 -0.00141 3.13273 D8 -0.00104 -0.00045 -0.00123 0.00000 -0.00123 -0.00227 D9 0.00265 -0.00100 0.00489 0.00000 0.00489 0.00754 D10 -3.14147 -0.00646 -0.00820 0.00000 -0.00818 3.13353 D11 -3.14110 0.00073 0.00638 0.00000 0.00638 -3.13472 D12 -0.00204 -0.00474 -0.00671 0.00000 -0.00669 -0.00873 D13 0.00019 0.00360 -0.00278 0.00000 -0.00278 -0.00259 D14 -3.13813 -0.00069 0.00665 0.00000 0.00667 -3.13146 D15 -3.13881 0.00908 0.01031 0.00000 0.01032 -3.12849 D16 0.00605 0.00480 0.01974 0.00000 0.01977 0.02582 D17 -0.35277 -0.00050 0.07259 0.00000 0.07260 -0.28017 D18 1.70300 0.00389 0.08534 0.00000 0.08533 1.78833 D19 2.78625 -0.00600 0.05942 0.00000 0.05942 2.84568 D20 -1.44117 -0.00162 0.07216 0.00000 0.07216 -1.36901 D21 -0.00449 -0.00381 -0.00094 0.00000 -0.00094 -0.00543 D22 3.13246 -0.00216 -0.00198 0.00000 -0.00199 3.13047 D23 3.13408 -0.00006 -0.00999 0.00000 -0.00995 3.12413 D24 -0.01215 0.00159 -0.01102 0.00000 -0.01100 -0.02315 D25 -2.27723 0.02133 -0.16483 0.00000 -0.16484 -2.44207 D26 1.86679 0.00007 -0.17271 0.00000 -0.17270 1.69410 D27 -0.16677 0.01733 -0.18982 0.00000 -0.18982 -0.35659 D28 0.86755 0.01720 -0.15553 0.00000 -0.15554 0.71201 D29 -1.27161 -0.00405 -0.16340 0.00000 -0.16340 -1.43501 D30 2.97801 0.01321 -0.18052 0.00000 -0.18051 2.79749 D31 0.00593 0.00134 0.00261 0.00000 0.00262 0.00854 D32 3.14108 0.00129 0.00245 0.00000 0.00245 -3.13966 D33 -3.13103 -0.00030 0.00364 0.00000 0.00365 -3.12737 D34 0.00413 -0.00036 0.00348 0.00000 0.00348 0.00761 D35 -0.45102 0.02111 0.26106 0.00000 0.26108 -0.18994 D36 1.70233 0.00907 0.25573 0.00000 0.25570 1.95803 D37 -2.56008 0.02402 0.24885 0.00000 0.24885 -2.31123 D38 -0.99975 -0.00289 -0.15710 0.00000 -0.15710 -1.15685 Item Value Threshold Converged? Maximum Force 0.092904 0.000450 NO RMS Force 0.018303 0.000300 NO Maximum Displacement 0.345066 0.001800 NO RMS Displacement 0.092244 0.001200 NO Predicted change in Energy=-1.480399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300522 -2.805295 0.268877 2 6 0 -1.946495 -2.827144 -0.059504 3 6 0 -1.258248 -1.629528 -0.326791 4 6 0 -1.943108 -0.403927 -0.252030 5 6 0 -3.307829 -0.393542 0.086028 6 6 0 -3.984939 -1.584978 0.340060 7 1 0 0.660001 -2.629986 -0.401978 8 1 0 -3.826928 -3.735887 0.475329 9 1 0 -1.416643 -3.776920 -0.110496 10 6 0 0.190588 -1.665782 -0.666359 11 6 0 -1.287022 0.918585 -0.534339 12 1 0 -3.840986 0.554319 0.155582 13 1 0 -5.041617 -1.568340 0.599310 14 16 0 1.052060 -0.293267 0.198728 15 1 0 -1.629188 1.698098 0.180764 16 1 0 -1.484492 1.240177 -1.578469 17 1 0 0.347830 -1.538545 -1.756301 18 8 0 0.141352 0.954152 -0.445184 19 8 0 0.810435 -0.463841 1.629778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.430666 1.406916 0.000000 4 C 2.807221 2.430855 1.405958 0.000000 5 C 2.418686 2.792279 2.428757 1.406007 0.000000 6 C 1.400952 2.420306 2.807405 2.431980 1.393747 7 H 4.020762 2.636282 2.164774 3.428411 4.580776 8 H 1.088911 2.155896 3.417348 3.896124 3.404745 9 H 2.153365 1.088770 2.164063 3.416764 3.881038 10 C 3.789592 2.506822 1.488538 2.513285 3.797841 11 C 4.308901 3.832865 2.556713 1.503059 2.488010 12 H 3.404694 3.881964 3.416490 2.164792 1.089741 13 H 2.161170 3.405643 3.895548 3.417806 2.156300 14 S 5.025951 3.934278 2.720162 3.030917 4.362497 15 H 4.804339 4.542711 3.386488 2.168955 2.683611 16 H 4.803800 4.366211 3.138963 2.161677 2.960430 17 H 4.360788 3.131059 2.152036 2.966240 4.250770 18 O 5.146827 4.336595 2.940799 2.495328 3.741031 19 O 4.922847 4.004939 3.076757 3.335684 4.398659 6 7 8 9 10 6 C 0.000000 7 H 4.818520 0.000000 8 H 2.160942 4.703745 0.000000 9 H 3.406429 2.390161 2.480797 0.000000 10 C 4.295862 1.104507 4.661461 2.710918 0.000000 11 C 3.783010 4.049787 5.397653 4.716377 2.979885 12 H 2.152057 5.541620 4.302128 4.970701 4.675256 13 H 1.088143 5.885416 2.487790 4.303730 5.383993 14 S 5.201909 2.444344 5.977681 4.280882 1.836929 15 H 4.043950 4.930749 5.868988 5.486878 3.917256 16 H 4.232551 4.578334 5.870801 5.227888 3.475980 17 H 4.813499 1.767168 5.218916 3.291255 1.108552 18 O 4.908164 3.621728 6.212170 4.992235 2.629715 19 O 5.090770 2.973693 5.791733 4.354874 2.664792 11 12 13 14 15 11 C 0.000000 12 H 2.670471 0.000000 13 H 4.644022 2.478728 0.000000 14 S 2.734461 4.966101 6.238524 0.000000 15 H 1.111796 2.490163 4.742306 3.339902 0.000000 16 H 1.110235 3.005062 5.028283 3.456005 1.823603 17 H 3.194279 5.057821 5.881830 2.422560 4.258718 18 O 1.431595 4.047197 5.858080 1.673340 2.019920 19 O 3.315695 4.984538 6.043864 1.461295 3.567266 16 17 18 19 16 H 0.000000 17 H 3.333215 0.000000 18 O 2.002377 2.824040 0.000000 19 O 4.296885 3.582530 2.600739 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 2.859509 -0.897403 -0.155370 2 6 0 1.640174 -1.429556 0.259042 3 6 0 0.521562 -0.594981 0.436813 4 6 0 0.636940 0.783373 0.184728 5 6 0 1.870629 1.308319 -0.238709 6 6 0 2.976716 0.476446 -0.403298 7 1 0 -0.809716 -2.274279 0.743251 8 1 0 3.721093 -1.549173 -0.291740 9 1 0 1.551474 -2.498225 0.447452 10 6 0 -0.777973 -1.177522 0.869942 11 6 0 -0.503879 1.745874 0.361666 12 1 0 1.962893 2.374268 -0.445531 13 1 0 3.928413 0.890987 -0.729617 14 16 0 -2.141106 -0.398526 -0.083652 15 1 0 -0.524068 2.500150 -0.454882 16 1 0 -0.443839 2.248958 1.349555 17 1 0 -0.959827 -0.989396 1.947172 18 8 0 -1.819983 1.182550 0.360356 19 8 0 -1.868866 -0.634321 -1.499869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084450 0.7742874 0.6485733 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0714110227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003809 -0.000942 -0.000183 Ang= -0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.019912 0.006092 0.001438 Ang= 2.39 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) = -0.773633747226E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000494887 0.000368359 0.000041388 2 6 0.000619834 0.000254560 -0.000625662 3 6 0.001623268 -0.000015281 -0.000019689 4 6 -0.000522637 0.000096938 -0.000400482 5 6 0.000633790 0.000117126 0.000060326 6 6 0.000227832 -0.000571317 0.000034746 7 1 0.000004303 0.000448915 0.000487484 8 1 0.000021331 -0.000045597 -0.000053301 9 1 -0.000027882 0.000098752 0.000239744 10 6 -0.000464692 0.001143456 -0.000129519 11 6 0.000527914 -0.001385119 0.001901582 12 1 -0.000023461 -0.000061698 -0.000087833 13 1 -0.000081148 0.000051635 0.000043108 14 16 -0.002704786 -0.001776368 0.000871223 15 1 -0.000369517 0.000182799 -0.000943028 16 1 -0.000440651 0.000832533 -0.000058990 17 1 -0.000438118 0.000178014 0.000913200 18 8 0.001151536 0.000035281 -0.001103358 19 8 0.000757972 0.000047009 -0.001170939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704786 RMS 0.000745978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007939333 RMS 0.001684149 Search for a local minimum. Step number 46 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 41 42 43 44 46 ITU= 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01003 0.01171 0.01873 0.02002 Eigenvalues --- 0.02097 0.02117 0.02139 0.02173 0.02298 Eigenvalues --- 0.02945 0.04486 0.05557 0.07596 0.09808 Eigenvalues --- 0.11134 0.13704 0.14322 0.15245 0.15997 Eigenvalues --- 0.16001 0.16037 0.16047 0.17542 0.21965 Eigenvalues --- 0.22052 0.22536 0.23743 0.24726 0.24996 Eigenvalues --- 0.26002 0.28815 0.32535 0.33638 0.33677 Eigenvalues --- 0.33685 0.33716 0.35756 0.38174 0.39948 Eigenvalues --- 0.40888 0.41889 0.42213 0.44284 0.46492 Eigenvalues --- 0.48543 0.50924 0.60911 0.82693 1.49002 Eigenvalues --- 9.60744 RFO step: Lambda=-1.85212538D-04 EMin= 8.06811571D-04 Quartic linear search produced a step of 0.11505. Iteration 1 RMS(Cart)= 0.02818482 RMS(Int)= 0.00063461 Iteration 2 RMS(Cart)= 0.00152683 RMS(Int)= 0.00002418 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00063 -0.00006 0.00067 0.00062 2.63385 R2 2.64742 0.00020 0.00004 -0.00153 -0.00149 2.64592 R3 2.05774 0.00002 0.00000 0.00016 0.00016 2.05790 R4 2.65869 -0.00075 0.00007 -0.00095 -0.00088 2.65781 R5 2.05748 -0.00011 0.00000 -0.00085 -0.00085 2.05662 R6 2.65688 -0.00196 -0.00011 -0.00123 -0.00134 2.65554 R7 2.81293 -0.00121 0.00011 -0.00392 -0.00382 2.80911 R8 2.65697 -0.00089 0.00011 -0.00062 -0.00052 2.65645 R9 2.84037 -0.00219 0.00007 -0.00087 -0.00080 2.83957 R10 2.63380 0.00043 -0.00007 0.00022 0.00015 2.63395 R11 2.05931 -0.00005 0.00000 -0.00033 -0.00033 2.05898 R12 2.05629 0.00009 0.00000 0.00085 0.00086 2.05715 R13 2.08722 -0.00027 0.00000 0.00018 0.00018 2.08739 R14 2.09486 -0.00094 0.00006 -0.00300 -0.00294 2.09192 R15 2.10099 -0.00036 0.00000 -0.00282 -0.00282 2.09817 R16 2.09804 0.00038 0.00006 0.00351 0.00356 2.10160 R17 2.70532 -0.00092 -0.00010 0.00028 0.00018 2.70550 R18 3.16215 0.00011 0.00012 0.00141 0.00153 3.16368 R19 2.76145 -0.00128 0.00006 -0.00379 -0.00373 2.75772 A1 2.09480 0.00012 -0.00003 -0.00081 -0.00084 2.09395 A2 2.09558 -0.00011 0.00006 0.00040 0.00046 2.09604 A3 2.09279 -0.00001 -0.00002 0.00040 0.00038 2.09317 A4 2.10223 -0.00069 0.00003 -0.00067 -0.00066 2.10158 A5 2.09163 0.00031 0.00000 -0.00044 -0.00045 2.09118 A6 2.08933 0.00038 -0.00003 0.00111 0.00107 2.09040 A7 2.08707 0.00029 0.00003 0.00221 0.00224 2.08931 A8 2.09295 0.00241 -0.00034 -0.00523 -0.00557 2.08738 A9 2.10306 -0.00270 0.00032 0.00308 0.00339 2.10645 A10 2.08522 0.00133 -0.00007 -0.00210 -0.00218 2.08304 A11 2.14647 -0.00584 0.00054 0.00488 0.00540 2.15186 A12 2.05143 0.00452 -0.00047 -0.00267 -0.00315 2.04828 A13 2.10489 -0.00104 0.00005 0.00086 0.00091 2.10580 A14 2.09054 0.00055 -0.00005 -0.00050 -0.00056 2.08998 A15 2.08774 0.00049 0.00000 -0.00033 -0.00034 2.08740 A16 2.09211 -0.00001 -0.00001 0.00052 0.00051 2.09262 A17 2.09420 0.00005 -0.00003 -0.00016 -0.00019 2.09401 A18 2.09685 -0.00004 0.00004 -0.00036 -0.00032 2.09654 A19 1.96094 0.00022 -0.00012 -0.00284 -0.00298 1.95796 A20 1.93859 -0.00042 -0.00024 -0.00896 -0.00921 1.92938 A21 1.84966 0.00048 -0.00006 0.00545 0.00537 1.85503 A22 1.94096 0.00171 -0.00035 -0.00004 -0.00052 1.94044 A23 1.93250 0.00222 -0.00014 -0.00160 -0.00176 1.93074 A24 2.03273 -0.00794 0.00027 0.00484 0.00505 2.03778 A25 1.92524 -0.00125 0.00011 -0.01822 -0.01812 1.90712 A26 1.82305 0.00380 0.00053 0.01843 0.01890 1.84195 A27 1.80168 0.00148 -0.00039 -0.00428 -0.00465 1.79703 A28 1.95397 0.00120 -0.00015 0.00853 0.00838 1.96236 A29 2.15132 -0.00700 -0.00034 -0.01186 -0.01220 2.13913 D1 -0.00448 -0.00015 0.00008 -0.00273 -0.00266 -0.00714 D2 3.13778 -0.00042 0.00012 -0.01173 -0.01162 3.12616 D3 -3.14077 0.00004 0.00006 -0.00058 -0.00052 -3.14128 D4 0.00150 -0.00022 0.00010 -0.00957 -0.00948 -0.00798 D5 -0.00356 0.00016 0.00001 0.00526 0.00528 0.00172 D6 -3.13856 0.00014 0.00001 0.00495 0.00496 -3.13360 D7 3.13273 -0.00004 0.00004 0.00311 0.00314 3.13587 D8 -0.00227 -0.00005 0.00003 0.00279 0.00282 0.00055 D9 0.00754 -0.00013 -0.00012 -0.00495 -0.00508 0.00246 D10 3.13353 -0.00062 0.00021 0.00003 0.00021 3.13375 D11 -3.13472 0.00013 -0.00016 0.00404 0.00388 -3.13084 D12 -0.00873 -0.00035 0.00017 0.00901 0.00917 0.00044 D13 -0.00259 0.00041 0.00007 0.01004 0.01011 0.00752 D14 -3.13146 -0.00003 -0.00017 -0.00107 -0.00125 -3.13271 D15 -3.12849 0.00085 -0.00026 0.00511 0.00484 -3.12365 D16 0.02582 0.00041 -0.00049 -0.00600 -0.00652 0.01930 D17 -0.28017 -0.00016 -0.00183 -0.03359 -0.03542 -0.31559 D18 1.78833 0.00030 -0.00215 -0.03464 -0.03678 1.75156 D19 2.84568 -0.00062 -0.00150 -0.02858 -0.03009 2.81559 D20 -1.36901 -0.00016 -0.00182 -0.02963 -0.03144 -1.40045 D21 -0.00543 -0.00041 0.00002 -0.00760 -0.00756 -0.01300 D22 3.13047 -0.00019 0.00005 -0.00099 -0.00093 3.12954 D23 3.12413 -0.00006 0.00026 0.00297 0.00319 3.12731 D24 -0.02315 0.00016 0.00028 0.00957 0.00982 -0.01333 D25 -2.44207 0.00143 0.00415 0.03426 0.03843 -2.40364 D26 1.69410 0.00025 0.00435 0.05881 0.06315 1.75724 D27 -0.35659 0.00207 0.00479 0.06232 0.06712 -0.28946 D28 0.71201 0.00101 0.00392 0.02336 0.02728 0.73929 D29 -1.43501 -0.00016 0.00412 0.04790 0.05199 -1.38301 D30 2.79749 0.00165 0.00455 0.05141 0.05597 2.85347 D31 0.00854 0.00012 -0.00007 -0.00007 -0.00013 0.00841 D32 -3.13966 0.00014 -0.00006 0.00025 0.00019 -3.13946 D33 -3.12737 -0.00010 -0.00009 -0.00665 -0.00675 -3.13413 D34 0.00761 -0.00009 -0.00009 -0.00634 -0.00643 0.00118 D35 -0.18994 0.00059 -0.00658 -0.08464 -0.09130 -0.28123 D36 1.95803 0.00067 -0.00645 -0.06759 -0.07395 1.88408 D37 -2.31123 0.00133 -0.00627 -0.08231 -0.08861 -2.39984 D38 -1.15685 -0.00091 0.00396 0.03854 0.04250 -1.11435 Item Value Threshold Converged? Maximum Force 0.007939 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.101481 0.001800 NO RMS Displacement 0.028805 0.001200 NO Predicted change in Energy=-1.022765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305705 -2.807877 0.253333 2 6 0 -1.949403 -2.830189 -0.066912 3 6 0 -1.258399 -1.632138 -0.322429 4 6 0 -1.940772 -0.405763 -0.251008 5 6 0 -3.305776 -0.395334 0.084762 6 6 0 -3.986257 -1.586672 0.330539 7 1 0 0.656695 -2.632680 -0.356161 8 1 0 -3.835597 -3.738604 0.450494 9 1 0 -1.419613 -3.779777 -0.112081 10 6 0 0.190339 -1.676207 -0.652502 11 6 0 -1.285439 0.919608 -0.519036 12 1 0 -3.838482 0.552670 0.153035 13 1 0 -5.043824 -1.568661 0.587965 14 16 0 1.060916 -0.281373 0.177292 15 1 0 -1.607777 1.683180 0.219769 16 1 0 -1.527279 1.275933 -1.544395 17 1 0 0.342971 -1.581727 -1.744847 18 8 0 0.145851 0.946721 -0.498885 19 8 0 0.841799 -0.412760 1.614075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393775 0.000000 3 C 2.430087 1.406450 0.000000 4 C 2.808479 2.431421 1.405250 0.000000 5 C 2.418425 2.791285 2.426364 1.405734 0.000000 6 C 1.400163 2.419314 2.805289 2.432438 1.393824 7 H 4.012828 2.629529 2.160973 3.423017 4.571794 8 H 1.088995 2.156538 3.417098 3.897473 3.404692 9 H 2.153011 1.088317 2.163929 3.416852 3.879538 10 C 3.784645 2.500618 1.486517 2.513336 3.795657 11 C 4.309544 3.834872 2.559452 1.502634 2.485036 12 H 3.403996 3.880816 3.414130 2.164059 1.089564 13 H 2.160717 3.405255 3.893879 3.418354 2.156553 14 S 5.045432 3.951977 2.730112 3.034640 4.369159 15 H 4.801425 4.535350 3.377481 2.167072 2.687313 16 H 4.803345 4.384220 3.165813 2.161464 2.934337 17 H 4.336935 3.103079 2.142475 2.971519 4.250688 18 O 5.155199 4.340707 2.941695 2.498930 3.749064 19 O 4.978955 4.057153 3.106084 3.349818 4.420574 6 7 8 9 10 6 C 0.000000 7 H 4.808606 0.000000 8 H 2.160533 4.696216 0.000000 9 H 3.404891 2.384631 2.480960 0.000000 10 C 4.291660 1.104602 4.655990 2.703518 0.000000 11 C 3.781221 4.051809 5.398355 4.718881 2.988978 12 H 2.151773 5.532843 4.301573 4.969036 4.674205 13 H 1.088596 5.875324 2.487442 4.302790 5.380222 14 S 5.215481 2.444710 6.000244 4.298324 1.841744 15 H 4.044919 4.907766 5.866188 5.476261 3.908908 16 H 4.213841 4.632374 5.869710 5.255789 3.529988 17 H 4.800986 1.769568 5.189612 3.256386 1.106996 18 O 4.917351 3.618486 6.221376 4.994004 2.627799 19 O 5.131828 2.973910 5.856039 4.407993 2.675457 11 12 13 14 15 11 C 0.000000 12 H 2.665399 0.000000 13 H 4.641378 2.478318 0.000000 14 S 2.726281 4.969942 6.252489 0.000000 15 H 1.110305 2.501710 4.745151 3.314090 0.000000 16 H 1.112121 2.957369 5.000476 3.476803 1.812347 17 H 3.226609 5.063809 5.870242 2.429193 4.280742 18 O 1.431688 4.056499 5.868655 1.674149 2.033235 19 O 3.294010 4.997172 6.085192 1.459322 3.512474 16 17 18 19 16 H 0.000000 17 H 3.421146 0.000000 18 O 2.000209 2.825655 0.000000 19 O 4.294199 3.591332 2.607131 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 2.873556 -0.889644 -0.152905 2 6 0 1.653611 -1.430162 0.249816 3 6 0 0.529667 -0.602086 0.420522 4 6 0 0.638608 0.778170 0.180197 5 6 0 1.871226 1.309675 -0.237225 6 6 0 2.982925 0.484497 -0.398323 7 1 0 -0.794456 -2.290819 0.674853 8 1 0 3.740431 -1.535643 -0.283767 9 1 0 1.567841 -2.500705 0.425929 10 6 0 -0.765140 -1.199161 0.840891 11 6 0 -0.505764 1.737444 0.347872 12 1 0 1.960031 2.377213 -0.436285 13 1 0 3.933821 0.905589 -0.720066 14 16 0 -2.147241 -0.397743 -0.075378 15 1 0 -0.539444 2.471155 -0.484781 16 1 0 -0.421989 2.282128 1.313850 17 1 0 -0.930179 -1.045465 1.924671 18 8 0 -1.818530 1.169769 0.412093 19 8 0 -1.910510 -0.598764 -1.501271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195199 0.7688236 0.6448092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8736256123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005018 -0.001976 -0.000396 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774280184481E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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 -0.000095675 -0.000130590 0.000155955 2 6 -0.000306903 0.000118745 0.000293530 3 6 0.001354581 -0.000017232 0.000144699 4 6 -0.000264815 0.000083977 0.000689920 5 6 0.000006155 0.000189083 -0.000518069 6 6 -0.000382501 -0.000136703 0.000022209 7 1 0.000295752 0.000467739 0.000187144 8 1 0.000080634 -0.000021435 -0.000061476 9 1 0.000013086 -0.000106909 -0.000138609 10 6 0.000963436 0.001930955 0.001565110 11 6 -0.000072917 -0.000262389 -0.000699588 12 1 -0.000103894 0.000040381 0.000144221 13 1 0.000082074 0.000086734 -0.000047477 14 16 -0.001775860 -0.002860867 -0.002374284 15 1 0.000726963 0.000199582 0.000381591 16 1 0.000104733 0.000253630 0.000024457 17 1 0.000627480 0.000575658 0.000332955 18 8 -0.000881346 -0.000119090 0.000016810 19 8 -0.000370981 -0.000291268 -0.000119098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860867 RMS 0.000735749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012998970 RMS 0.002752085 Search for a local minimum. Step number 47 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 42 43 45 44 46 47 DE= -6.46D-05 DEPred=-1.02D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 6.2605D-01 6.4762D-01 Trust test= 6.32D-01 RLast= 2.16D-01 DXMaxT set to 6.26D-01 ITU= 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.01025 0.01203 0.01890 0.02002 Eigenvalues --- 0.02099 0.02137 0.02158 0.02222 0.02299 Eigenvalues --- 0.02983 0.04801 0.05589 0.07635 0.09936 Eigenvalues --- 0.11122 0.14040 0.14338 0.15583 0.15974 Eigenvalues --- 0.16001 0.16021 0.16052 0.17620 0.21996 Eigenvalues --- 0.22326 0.22640 0.23946 0.24722 0.25477 Eigenvalues --- 0.25982 0.28804 0.32659 0.33643 0.33683 Eigenvalues --- 0.33685 0.33720 0.35880 0.38265 0.40260 Eigenvalues --- 0.40828 0.41963 0.42371 0.44751 0.47287 Eigenvalues --- 0.48544 0.50869 0.62695 0.83473 1.51217 Eigenvalues --- 3.11173 RFO step: Lambda=-2.09504158D-04 EMin= 1.99414899D-03 Quartic linear search produced a step of -0.25539. Iteration 1 RMS(Cart)= 0.00789319 RMS(Int)= 0.00003691 Iteration 2 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 0.00084 -0.00016 0.00057 0.00041 2.63427 R2 2.64592 0.00117 0.00038 -0.00049 -0.00011 2.64582 R3 2.05790 -0.00003 -0.00004 0.00004 0.00000 2.05790 R4 2.65781 -0.00003 0.00022 -0.00047 -0.00025 2.65756 R5 2.05662 0.00011 0.00022 -0.00034 -0.00012 2.05650 R6 2.65554 -0.00233 0.00034 0.00003 0.00037 2.65591 R7 2.80911 0.00129 0.00098 -0.00029 0.00068 2.80979 R8 2.65645 -0.00051 0.00013 -0.00060 -0.00047 2.65598 R9 2.83957 -0.00321 0.00021 -0.00078 -0.00057 2.83900 R10 2.63395 0.00054 -0.00004 0.00034 0.00030 2.63424 R11 2.05898 0.00009 0.00009 -0.00013 -0.00005 2.05893 R12 2.05715 -0.00009 -0.00022 0.00024 0.00002 2.05717 R13 2.08739 -0.00023 -0.00005 0.00040 0.00036 2.08775 R14 2.09192 -0.00019 0.00075 -0.00137 -0.00062 2.09130 R15 2.09817 0.00018 0.00072 -0.00105 -0.00033 2.09784 R16 2.10160 0.00004 -0.00091 0.00184 0.00093 2.10254 R17 2.70550 -0.00312 -0.00004 -0.00145 -0.00149 2.70400 R18 3.16368 0.00013 -0.00039 0.00432 0.00393 3.16761 R19 2.75772 -0.00004 0.00095 -0.00086 0.00009 2.75781 A1 2.09395 0.00038 0.00022 -0.00002 0.00019 2.09414 A2 2.09604 -0.00028 -0.00012 -0.00022 -0.00033 2.09571 A3 2.09317 -0.00010 -0.00010 0.00024 0.00015 2.09332 A4 2.10158 -0.00082 0.00017 -0.00038 -0.00021 2.10137 A5 2.09118 0.00040 0.00011 -0.00028 -0.00016 2.09102 A6 2.09040 0.00042 -0.00027 0.00065 0.00038 2.09077 A7 2.08931 -0.00025 -0.00057 0.00038 -0.00019 2.08912 A8 2.08738 0.00460 0.00142 -0.00196 -0.00054 2.08684 A9 2.10645 -0.00436 -0.00087 0.00164 0.00077 2.10722 A10 2.08304 0.00248 0.00056 -0.00001 0.00055 2.08359 A11 2.15186 -0.00939 -0.00138 -0.00133 -0.00270 2.14916 A12 2.04828 0.00691 0.00080 0.00134 0.00215 2.05043 A13 2.10580 -0.00171 -0.00023 -0.00018 -0.00041 2.10539 A14 2.08998 0.00096 0.00014 0.00022 0.00036 2.09035 A15 2.08740 0.00075 0.00009 -0.00004 0.00005 2.08745 A16 2.09262 -0.00008 -0.00013 0.00021 0.00008 2.09270 A17 2.09401 0.00013 0.00005 0.00017 0.00022 2.09423 A18 2.09654 -0.00005 0.00008 -0.00037 -0.00029 2.09624 A19 1.95796 0.00066 0.00076 -0.00200 -0.00124 1.95672 A20 1.92938 0.00125 0.00235 -0.00297 -0.00062 1.92877 A21 1.85503 -0.00012 -0.00137 0.00275 0.00139 1.85641 A22 1.94044 0.00202 0.00013 0.00011 0.00027 1.94071 A23 1.93074 0.00465 0.00045 0.00174 0.00219 1.93293 A24 2.03778 -0.01300 -0.00129 -0.00166 -0.00294 2.03484 A25 1.90712 -0.00080 0.00463 -0.00920 -0.00457 1.90255 A26 1.84195 0.00588 -0.00483 0.00683 0.00202 1.84397 A27 1.79703 0.00154 0.00119 0.00165 0.00284 1.79986 A28 1.96236 -0.00007 -0.00214 0.00054 -0.00160 1.96076 A29 2.13913 -0.00917 0.00311 -0.00695 -0.00383 2.13529 D1 -0.00714 -0.00029 0.00068 0.00023 0.00091 -0.00622 D2 3.12616 -0.00064 0.00297 -0.00175 0.00122 3.12738 D3 -3.14128 0.00006 0.00013 -0.00052 -0.00039 3.14151 D4 -0.00798 -0.00029 0.00242 -0.00251 -0.00008 -0.00807 D5 0.00172 0.00029 -0.00135 0.00200 0.00065 0.00237 D6 -3.13360 0.00027 -0.00127 0.00206 0.00080 -3.13281 D7 3.13587 -0.00006 -0.00080 0.00276 0.00195 3.13783 D8 0.00055 -0.00008 -0.00072 0.00282 0.00210 0.00265 D9 0.00246 -0.00029 0.00130 -0.00312 -0.00182 0.00064 D10 3.13375 -0.00158 -0.00005 0.00334 0.00329 3.13703 D11 -3.13084 0.00006 -0.00099 -0.00114 -0.00213 -3.13297 D12 0.00044 -0.00124 -0.00234 0.00532 0.00298 0.00343 D13 0.00752 0.00087 -0.00258 0.00375 0.00117 0.00869 D14 -3.13271 0.00024 0.00032 0.00230 0.00263 -3.13009 D15 -3.12365 0.00213 -0.00124 -0.00276 -0.00399 -3.12764 D16 0.01930 0.00149 0.00167 -0.00421 -0.00254 0.01676 D17 -0.31559 0.00020 0.00905 -0.02098 -0.01193 -0.32753 D18 1.75156 0.00131 0.00939 -0.02079 -0.01140 1.74015 D19 2.81559 -0.00109 0.00768 -0.01446 -0.00677 2.80881 D20 -1.40045 0.00003 0.00803 -0.01427 -0.00624 -1.40669 D21 -0.01300 -0.00088 0.00193 -0.00154 0.00039 -0.01261 D22 3.12954 -0.00049 0.00024 -0.00024 -0.00001 3.12954 D23 3.12731 -0.00029 -0.00081 -0.00018 -0.00099 3.12632 D24 -0.01333 0.00010 -0.00251 0.00112 -0.00138 -0.01472 D25 -2.40364 0.00421 -0.00981 0.02145 0.01163 -2.39201 D26 1.75724 0.00066 -0.01613 0.03187 0.01574 1.77298 D27 -0.28946 0.00398 -0.01714 0.02951 0.01236 -0.27710 D28 0.73929 0.00359 -0.00697 0.02002 0.01306 0.75234 D29 -1.38301 0.00004 -0.01328 0.03044 0.01717 -1.36584 D30 2.85347 0.00335 -0.01429 0.02809 0.01379 2.86726 D31 0.00841 0.00028 0.00003 -0.00134 -0.00131 0.00710 D32 -3.13946 0.00030 -0.00005 -0.00140 -0.00145 -3.14091 D33 -3.13413 -0.00010 0.00173 -0.00264 -0.00091 -3.13504 D34 0.00118 -0.00008 0.00164 -0.00270 -0.00106 0.00013 D35 -0.28123 0.00381 0.02332 -0.03049 -0.00715 -0.28838 D36 1.88408 0.00235 0.01888 -0.02603 -0.00717 1.87691 D37 -2.39984 0.00433 0.02263 -0.03292 -0.01029 -2.41012 D38 -1.11435 0.00123 -0.01085 0.00823 -0.00263 -1.11698 Item Value Threshold Converged? Maximum Force 0.012999 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.028323 0.001800 NO RMS Displacement 0.007889 0.001200 NO Predicted change in Energy=-1.128149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.304485 -2.807384 0.252067 2 6 0 -1.947178 -2.827913 -0.064977 3 6 0 -1.257146 -1.628810 -0.317450 4 6 0 -1.942074 -0.403499 -0.248362 5 6 0 -3.307836 -0.394714 0.083305 6 6 0 -3.986971 -1.587238 0.327944 7 1 0 0.659946 -2.624869 -0.343110 8 1 0 -3.833641 -3.739099 0.446520 9 1 0 -1.416519 -3.776944 -0.110135 10 6 0 0.191832 -1.671809 -0.648243 11 6 0 -1.285438 0.920703 -0.517286 12 1 0 -3.842297 0.552407 0.149705 13 1 0 -5.045008 -1.570542 0.583562 14 16 0 1.054536 -0.296361 0.165983 15 1 0 -1.599205 1.682698 0.226559 16 1 0 -1.537076 1.285412 -1.537863 17 1 0 0.342742 -1.586174 -1.741224 18 8 0 0.145313 0.939467 -0.509137 19 8 0 0.844752 -0.416985 1.605149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393994 0.000000 3 C 2.430017 1.406320 0.000000 4 C 2.808070 2.431345 1.405448 0.000000 5 C 2.418567 2.791744 2.426711 1.405484 0.000000 6 C 1.400107 2.419590 2.805388 2.432071 1.393982 7 H 4.013011 2.629768 2.160563 3.422567 4.571511 8 H 1.088995 2.156532 3.416913 3.897065 3.404894 9 H 2.153056 1.088255 2.163992 3.416936 3.879946 10 C 3.784748 2.500428 1.486879 2.514372 3.796552 11 C 4.308954 3.833354 2.557489 1.502332 2.486186 12 H 3.404103 3.881253 3.414520 2.164038 1.089539 13 H 2.160807 3.405603 3.893985 3.417937 2.156524 14 S 5.031272 3.933494 2.711641 3.027016 4.364263 15 H 4.803069 4.533397 3.373283 2.166870 2.693619 16 H 4.804015 4.388282 3.171823 2.163159 2.930291 17 H 4.332070 3.097653 2.142100 2.974515 4.251494 18 O 5.149701 4.332314 2.932521 2.495745 3.749035 19 O 4.976043 4.049292 3.095623 3.346951 4.422724 6 7 8 9 10 6 C 0.000000 7 H 4.808412 0.000000 8 H 2.160573 4.696525 0.000000 9 H 3.404989 2.386056 2.480680 0.000000 10 C 4.292142 1.104790 4.655816 2.703322 0.000000 11 C 3.781859 4.047954 5.397778 4.717080 2.986736 12 H 2.151925 5.532462 4.301767 4.969426 4.675260 13 H 1.088606 5.875102 2.487735 4.302948 5.380715 14 S 5.206667 2.415952 5.985433 4.277477 1.816336 15 H 4.050208 4.897287 5.868302 5.473065 3.902026 16 H 4.211335 4.641620 5.870068 5.261216 3.539167 17 H 4.798736 1.770376 5.183000 3.248835 1.106668 18 O 4.915354 3.605121 6.215652 4.984281 2.615392 19 O 5.132864 2.950359 5.853736 4.398281 2.660576 11 12 13 14 15 11 C 0.000000 12 H 2.667967 0.000000 13 H 4.642471 2.478237 0.000000 14 S 2.724625 4.969874 6.245186 0.000000 15 H 1.110131 2.512952 4.752324 3.310995 0.000000 16 H 1.112615 2.949445 4.996250 3.481602 1.809663 17 H 3.230082 5.065935 5.867941 2.409918 4.281221 18 O 1.430897 4.060163 5.868012 1.676229 2.033958 19 O 3.291177 5.002646 6.087989 1.459368 3.504584 16 17 18 19 16 H 0.000000 17 H 3.438180 0.000000 18 O 2.002096 2.817069 0.000000 19 O 4.295321 3.580116 2.607562 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 2.868341 -0.895732 -0.146999 2 6 0 1.644366 -1.431568 0.250476 3 6 0 0.522696 -0.599245 0.414272 4 6 0 0.638676 0.780727 0.174455 5 6 0 1.875059 1.307628 -0.236786 6 6 0 2.984166 0.477744 -0.392859 7 1 0 -0.810286 -2.281785 0.659735 8 1 0 3.733530 -1.545115 -0.272146 9 1 0 1.554301 -2.501471 0.427940 10 6 0 -0.775301 -1.191265 0.833232 11 6 0 -0.504175 1.741836 0.339264 12 1 0 1.969162 2.374779 -0.435355 13 1 0 3.937898 0.895030 -0.711184 14 16 0 -2.137850 -0.399890 -0.070241 15 1 0 -0.541225 2.468866 -0.498856 16 1 0 -0.415686 2.298719 1.298412 17 1 0 -0.937110 -1.042754 1.917887 18 8 0 -1.814538 1.171917 0.414150 19 8 0 -1.911455 -0.598015 -1.498263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233367 0.7716953 0.6462051 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1098534784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000873 0.000270 0.000847 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774095340828E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.000091192 -0.000095682 0.000109230 2 6 -0.000366581 0.000219840 0.000374087 3 6 -0.000267218 -0.000742915 -0.000356895 4 6 -0.000142092 -0.000177609 0.000374177 5 6 0.000054648 0.000137703 -0.000408492 6 6 -0.000307408 -0.000172491 0.000061601 7 1 0.000071218 -0.001078659 -0.000342162 8 1 0.000077915 -0.000013079 -0.000017140 9 1 0.000028888 -0.000129837 -0.000122911 10 6 -0.002203845 -0.003178322 -0.000405450 11 6 -0.000356601 0.000308199 -0.000748885 12 1 -0.000076981 0.000061104 0.000125613 13 1 0.000063005 0.000062018 -0.000081043 14 16 0.003940450 0.004690048 0.000859008 15 1 0.000727884 0.000206471 0.000612732 16 1 0.000334108 -0.000077024 0.000165176 17 1 0.000460699 0.000153972 -0.000717495 18 8 -0.001140305 0.000154809 -0.000044640 19 8 -0.000806595 -0.000328545 0.000563489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004690048 RMS 0.001037791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018189829 RMS 0.003618106 Search for a local minimum. Step number 48 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 42 43 45 44 46 48 47 DE= 1.85D-05 DEPred=-1.13D-04 R=-1.64D-01 Trust test=-1.64D-01 RLast= 4.41D-02 DXMaxT set to 3.13D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53384. Iteration 1 RMS(Cart)= 0.00420752 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00086 -0.00022 0.00000 -0.00022 2.63405 R2 2.64582 -0.00138 0.00006 0.00000 0.00006 2.64588 R3 2.05790 -0.00003 0.00000 0.00000 0.00000 2.05790 R4 2.65756 0.00073 0.00013 0.00000 0.00013 2.65769 R5 2.05650 0.00013 0.00006 0.00000 0.00006 2.05657 R6 2.65591 0.00458 -0.00020 0.00000 -0.00020 2.65571 R7 2.80979 -0.00118 -0.00037 0.00000 -0.00037 2.80943 R8 2.65598 0.00107 0.00025 0.00000 0.00025 2.65623 R9 2.83900 0.00529 0.00030 0.00000 0.00030 2.83930 R10 2.63424 -0.00028 -0.00016 0.00000 -0.00016 2.63409 R11 2.05893 0.00010 0.00002 0.00000 0.00002 2.05896 R12 2.05717 -0.00008 -0.00001 0.00000 -0.00001 2.05716 R13 2.08775 0.00087 -0.00019 0.00000 -0.00019 2.08756 R14 2.09130 0.00078 0.00033 0.00000 0.00033 2.09163 R15 2.09784 0.00035 0.00018 0.00000 0.00018 2.09802 R16 2.10254 -0.00025 -0.00050 0.00000 -0.00050 2.10204 R17 2.70400 0.00206 0.00080 0.00000 0.00080 2.70480 R18 3.16761 -0.00094 -0.00210 0.00000 -0.00210 3.16552 R19 2.75781 0.00070 -0.00005 0.00000 -0.00005 2.75776 A1 2.09414 -0.00045 -0.00010 0.00000 -0.00010 2.09404 A2 2.09571 0.00015 0.00018 0.00000 0.00018 2.09588 A3 2.09332 0.00030 -0.00008 0.00000 -0.00008 2.09324 A4 2.10137 0.00168 0.00011 0.00000 0.00011 2.10148 A5 2.09102 -0.00085 0.00009 0.00000 0.00009 2.09110 A6 2.09077 -0.00083 -0.00020 0.00000 -0.00020 2.09057 A7 2.08912 -0.00052 0.00010 0.00000 0.00010 2.08922 A8 2.08684 -0.00562 0.00029 0.00000 0.00029 2.08713 A9 2.10722 0.00615 -0.00041 0.00000 -0.00041 2.10681 A10 2.08359 -0.00317 -0.00029 0.00000 -0.00029 2.08330 A11 2.14916 0.01321 0.00144 0.00000 0.00144 2.15060 A12 2.05043 -0.01004 -0.00115 0.00000 -0.00115 2.04929 A13 2.10539 0.00252 0.00022 0.00000 0.00022 2.10561 A14 2.09035 -0.00119 -0.00019 0.00000 -0.00019 2.09015 A15 2.08745 -0.00133 -0.00003 0.00000 -0.00003 2.08743 A16 2.09270 -0.00005 -0.00004 0.00000 -0.00004 2.09266 A17 2.09423 0.00009 -0.00012 0.00000 -0.00012 2.09411 A18 2.09624 -0.00005 0.00016 0.00000 0.00016 2.09640 A19 1.95672 -0.00050 0.00066 0.00000 0.00066 1.95738 A20 1.92877 0.00057 0.00033 0.00000 0.00033 1.92910 A21 1.85641 -0.00031 -0.00074 0.00000 -0.00074 1.85567 A22 1.94071 -0.00296 -0.00015 0.00000 -0.00015 1.94057 A23 1.93293 -0.00488 -0.00117 0.00000 -0.00117 1.93176 A24 2.03484 0.01819 0.00157 0.00000 0.00157 2.03641 A25 1.90255 0.00134 0.00244 0.00000 0.00244 1.90499 A26 1.84397 -0.00833 -0.00108 0.00000 -0.00108 1.84289 A27 1.79986 -0.00398 -0.00151 0.00000 -0.00151 1.79835 A28 1.96076 -0.00070 0.00085 0.00000 0.00085 1.96161 A29 2.13529 0.01290 0.00205 0.00000 0.00205 2.13734 D1 -0.00622 0.00025 -0.00049 0.00000 -0.00049 -0.00671 D2 3.12738 0.00058 -0.00065 0.00000 -0.00065 3.12673 D3 3.14151 -0.00008 0.00021 0.00000 0.00021 -3.14146 D4 -0.00807 0.00025 0.00005 0.00000 0.00005 -0.00802 D5 0.00237 -0.00022 -0.00035 0.00000 -0.00035 0.00202 D6 -3.13281 -0.00026 -0.00042 0.00000 -0.00042 -3.13323 D7 3.13783 0.00010 -0.00104 0.00000 -0.00104 3.13678 D8 0.00265 0.00006 -0.00112 0.00000 -0.00112 0.00153 D9 0.00064 0.00019 0.00097 0.00000 0.00097 0.00161 D10 3.13703 0.00107 -0.00175 0.00000 -0.00175 3.13528 D11 -3.13297 -0.00014 0.00114 0.00000 0.00114 -3.13183 D12 0.00343 0.00074 -0.00159 0.00000 -0.00159 0.00184 D13 0.00869 -0.00067 -0.00063 0.00000 -0.00063 0.00806 D14 -3.13009 0.00028 -0.00140 0.00000 -0.00140 -3.13149 D15 -3.12764 -0.00153 0.00213 0.00000 0.00213 -3.12551 D16 0.01676 -0.00058 0.00136 0.00000 0.00136 0.01812 D17 -0.32753 0.00013 0.00637 0.00000 0.00637 -0.32116 D18 1.74015 -0.00020 0.00609 0.00000 0.00609 1.74624 D19 2.80881 0.00100 0.00362 0.00000 0.00362 2.81243 D20 -1.40669 0.00067 0.00333 0.00000 0.00333 -1.40336 D21 -0.01261 0.00069 -0.00021 0.00000 -0.00021 -0.01282 D22 3.12954 0.00041 0.00000 0.00000 0.00000 3.12954 D23 3.12632 -0.00018 0.00053 0.00000 0.00053 3.12685 D24 -0.01472 -0.00046 0.00074 0.00000 0.00074 -0.01398 D25 -2.39201 -0.00351 -0.00621 0.00000 -0.00621 -2.39822 D26 1.77298 0.00014 -0.00840 0.00000 -0.00840 1.76458 D27 -0.27710 -0.00342 -0.00660 0.00000 -0.00660 -0.28370 D28 0.75234 -0.00258 -0.00697 0.00000 -0.00697 0.74537 D29 -1.36584 0.00107 -0.00917 0.00000 -0.00917 -1.37501 D30 2.86726 -0.00249 -0.00736 0.00000 -0.00736 2.85990 D31 0.00710 -0.00023 0.00070 0.00000 0.00070 0.00780 D32 -3.14091 -0.00019 0.00077 0.00000 0.00077 -3.14014 D33 -3.13504 0.00005 0.00049 0.00000 0.00049 -3.13455 D34 0.00013 0.00009 0.00056 0.00000 0.00056 0.00069 D35 -0.28838 -0.00279 0.00382 0.00000 0.00382 -0.28457 D36 1.87691 -0.00095 0.00383 0.00000 0.00383 1.88074 D37 -2.41012 -0.00430 0.00549 0.00000 0.00549 -2.40463 D38 -1.11698 0.00185 0.00140 0.00000 0.00140 -1.11557 Item Value Threshold Converged? Maximum Force 0.018190 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 0.015094 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-5.500856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305135 -2.807647 0.252743 2 6 0 -1.948363 -2.829127 -0.066009 3 6 0 -1.257813 -1.630584 -0.320106 4 6 0 -1.941379 -0.404705 -0.249773 5 6 0 -3.306738 -0.395044 0.084084 6 6 0 -3.986591 -1.586936 0.329329 7 1 0 0.658214 -2.629045 -0.350072 8 1 0 -3.834685 -3.738835 0.448641 9 1 0 -1.418168 -3.778455 -0.111172 10 6 0 0.191038 -1.674153 -0.650514 11 6 0 -1.285441 0.920122 -0.518220 12 1 0 -3.840265 0.552548 0.151484 13 1 0 -5.044378 -1.569539 0.585911 14 16 0 1.057959 -0.288374 0.172012 15 1 0 -1.603789 1.682965 0.222943 16 1 0 -1.531863 1.280351 -1.541371 17 1 0 0.342864 -1.583794 -1.743165 18 8 0 0.145616 0.943340 -0.503661 19 8 0 0.843166 -0.414740 1.609920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393877 0.000000 3 C 2.430054 1.406389 0.000000 4 C 2.808288 2.431386 1.405343 0.000000 5 C 2.418492 2.791499 2.426525 1.405617 0.000000 6 C 1.400137 2.419442 2.805335 2.432267 1.393898 7 H 4.012907 2.629633 2.160782 3.422810 4.571662 8 H 1.088995 2.156535 3.417012 3.897283 3.404786 9 H 2.153032 1.088288 2.163959 3.416891 3.879728 10 C 3.784694 2.500530 1.486686 2.513820 3.796076 11 C 4.309270 3.834166 2.558537 1.502493 2.485573 12 H 3.404046 3.881020 3.414312 2.164049 1.089553 13 H 2.160759 3.405417 3.893928 3.418159 2.156540 14 S 5.038834 3.943356 2.721490 3.031083 4.366886 15 H 4.802193 4.534445 3.375531 2.166978 2.690249 16 H 4.803651 4.386111 3.168617 2.162254 2.932445 17 H 4.334670 3.100553 2.142300 2.972917 4.251066 18 O 5.152644 4.336795 2.937412 2.497445 3.749062 19 O 4.977583 4.053472 3.101192 3.348469 4.421568 6 7 8 9 10 6 C 0.000000 7 H 4.808512 0.000000 8 H 2.160551 4.696352 0.000000 9 H 3.404937 2.385283 2.480830 0.000000 10 C 4.291886 1.104689 4.655910 2.703428 0.000000 11 C 3.781520 4.050019 5.398087 4.718043 2.987934 12 H 2.151844 5.532667 4.301663 4.969218 4.674698 13 H 1.088600 5.875217 2.487578 4.302864 5.380453 14 S 5.211382 2.431278 5.993344 4.288597 1.829887 15 H 4.047383 4.902901 5.867176 5.474778 3.905710 16 H 4.212664 4.636703 5.869869 5.258318 3.534276 17 H 4.799940 1.769945 5.186534 3.252871 1.106843 18 O 4.916432 3.612241 6.218717 4.989470 2.622003 19 O 5.132300 2.962925 5.854952 4.403449 2.668511 11 12 13 14 15 11 C 0.000000 12 H 2.666597 0.000000 13 H 4.641888 2.478280 0.000000 14 S 2.725510 4.969927 6.249098 0.000000 15 H 1.110224 2.506945 4.748493 3.312654 0.000000 16 H 1.112352 2.953671 4.998496 3.479046 1.811097 17 H 3.228229 5.064802 5.869172 2.420202 4.280976 18 O 1.431320 4.058224 5.868371 1.675119 2.033572 19 O 3.292690 4.999721 6.086488 1.459344 3.508797 16 17 18 19 16 H 0.000000 17 H 3.429089 0.000000 18 O 2.001089 2.821646 0.000000 19 O 4.294733 3.586108 2.607332 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 2.871126 -0.892494 -0.150138 2 6 0 1.649294 -1.430822 0.250140 3 6 0 0.526407 -0.600757 0.417616 4 6 0 0.638638 0.779368 0.177516 5 6 0 1.873021 1.308719 -0.237026 6 6 0 2.983513 0.481338 -0.395773 7 1 0 -0.801858 -2.286607 0.667823 8 1 0 3.737218 -1.540076 -0.278329 9 1 0 1.561516 -2.501067 0.426890 10 6 0 -0.769894 -1.195468 0.837329 11 6 0 -0.505021 1.739505 0.343847 12 1 0 1.964303 2.376078 -0.435867 13 1 0 3.935738 0.900650 -0.715924 14 16 0 -2.142865 -0.398747 -0.072984 15 1 0 -0.540263 2.470101 -0.491369 16 1 0 -0.419044 2.289893 1.306659 17 1 0 -0.933422 -1.044176 1.921521 18 8 0 -1.816675 1.170778 0.413035 19 8 0 -1.910930 -0.598423 -1.499875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213006 0.7701621 0.6454598 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9835091101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 0.000128 0.000396 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000462 -0.000142 -0.000451 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774811474686E-01 A.U. after 7 cycles NFock= 6 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 -0.000094114 -0.000114008 0.000134195 2 6 -0.000334171 0.000166656 0.000330593 3 6 0.000605187 -0.000352015 -0.000088877 4 6 -0.000207147 -0.000039400 0.000542112 5 6 0.000029180 0.000165574 -0.000467312 6 6 -0.000347369 -0.000153808 0.000040538 7 1 0.000189204 -0.000241774 -0.000062439 8 1 0.000079404 -0.000017497 -0.000040796 9 1 0.000020483 -0.000117548 -0.000131285 10 6 -0.000457561 -0.000378076 0.000688254 11 6 -0.000205209 0.000002671 -0.000722791 12 1 -0.000091325 0.000049993 0.000135526 13 1 0.000073221 0.000075232 -0.000063105 14 16 0.000827067 0.000577065 -0.000905679 15 1 0.000726985 0.000202941 0.000489282 16 1 0.000211690 0.000099892 0.000091260 17 1 0.000550196 0.000381350 -0.000151977 18 8 -0.001001176 0.000004649 -0.000011955 19 8 -0.000574546 -0.000311897 0.000194454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001176 RMS 0.000368466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001521924 RMS 0.000445171 Search for a local minimum. Step number 49 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 42 43 45 44 46 48 47 49 ITU= 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01030 0.01201 0.01962 0.01999 Eigenvalues --- 0.02097 0.02138 0.02159 0.02253 0.02307 Eigenvalues --- 0.03021 0.04960 0.05624 0.07571 0.09992 Eigenvalues --- 0.11118 0.13635 0.14196 0.15636 0.15980 Eigenvalues --- 0.16001 0.16025 0.16056 0.18198 0.21995 Eigenvalues --- 0.22304 0.22538 0.23961 0.24883 0.25834 Eigenvalues --- 0.26133 0.28808 0.32868 0.33652 0.33685 Eigenvalues --- 0.33691 0.33744 0.35329 0.38489 0.40296 Eigenvalues --- 0.41534 0.41992 0.42353 0.44989 0.48472 Eigenvalues --- 0.48735 0.50787 0.64190 0.81472 1.53933 Eigenvalues --- 6.95461 RFO step: Lambda=-1.28769942D-04 EMin= 5.44438427D-04 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.05246260 RMS(Int)= 0.00197410 Iteration 2 RMS(Cart)= 0.00411937 RMS(Int)= 0.00001866 Iteration 3 RMS(Cart)= 0.00001197 RMS(Int)= 0.00001533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00007 0.00000 -0.00003 -0.00003 2.63401 R2 2.64588 0.00001 0.00000 -0.00016 -0.00016 2.64571 R3 2.05790 -0.00003 0.00000 -0.00006 -0.00006 2.05785 R4 2.65769 0.00031 0.00000 0.00053 0.00053 2.65822 R5 2.05657 0.00012 0.00000 -0.00030 -0.00030 2.05626 R6 2.65571 0.00082 0.00000 -0.00104 -0.00104 2.65468 R7 2.80943 0.00018 0.00000 0.00086 0.00086 2.81029 R8 2.65623 0.00020 0.00000 0.00075 0.00075 2.65699 R9 2.83930 0.00066 0.00000 0.00058 0.00058 2.83988 R10 2.63409 0.00017 0.00000 -0.00038 -0.00039 2.63370 R11 2.05896 0.00010 0.00000 -0.00005 -0.00005 2.05890 R12 2.05716 -0.00008 0.00000 0.00023 0.00023 2.05739 R13 2.08756 0.00027 0.00000 0.00072 0.00072 2.08828 R14 2.09163 0.00026 0.00000 -0.00089 -0.00089 2.09074 R15 2.09802 0.00026 0.00000 -0.00068 -0.00068 2.09734 R16 2.10204 -0.00010 0.00000 0.00281 0.00281 2.10485 R17 2.70480 -0.00075 0.00000 -0.00369 -0.00369 2.70111 R18 3.16552 -0.00034 0.00000 0.00617 0.00617 3.17168 R19 2.75776 0.00030 0.00000 0.00000 0.00000 2.75776 A1 2.09404 0.00000 0.00000 -0.00057 -0.00057 2.09347 A2 2.09588 -0.00009 0.00000 0.00027 0.00026 2.09615 A3 2.09324 0.00008 0.00000 0.00031 0.00031 2.09355 A4 2.10148 0.00032 0.00000 0.00054 0.00055 2.10203 A5 2.09110 -0.00017 0.00000 -0.00067 -0.00067 2.09043 A6 2.09057 -0.00015 0.00000 0.00012 0.00012 2.09069 A7 2.08922 -0.00038 0.00000 0.00011 0.00009 2.08931 A8 2.08713 -0.00004 0.00000 -0.00749 -0.00752 2.07961 A9 2.10681 0.00042 0.00000 0.00747 0.00744 2.11425 A10 2.08330 -0.00009 0.00000 -0.00076 -0.00076 2.08254 A11 2.15060 0.00088 0.00000 0.00647 0.00647 2.15707 A12 2.04929 -0.00079 0.00000 -0.00570 -0.00571 2.04358 A13 2.10561 0.00021 0.00000 0.00079 0.00079 2.10640 A14 2.09015 -0.00002 0.00000 -0.00035 -0.00035 2.08980 A15 2.08743 -0.00019 0.00000 -0.00044 -0.00044 2.08699 A16 2.09266 -0.00006 0.00000 -0.00011 -0.00011 2.09255 A17 2.09411 0.00011 0.00000 0.00018 0.00019 2.09430 A18 2.09640 -0.00005 0.00000 -0.00008 -0.00007 2.09632 A19 1.95738 0.00013 0.00000 -0.00382 -0.00383 1.95355 A20 1.92910 0.00094 0.00000 -0.00632 -0.00633 1.92277 A21 1.85567 -0.00021 0.00000 0.00315 0.00313 1.85880 A22 1.94057 -0.00026 0.00000 -0.00495 -0.00499 1.93558 A23 1.93176 0.00034 0.00000 0.00182 0.00181 1.93358 A24 2.03641 0.00120 0.00000 0.00204 0.00203 2.03844 A25 1.90499 0.00017 0.00000 -0.00958 -0.00959 1.89540 A26 1.84289 -0.00058 0.00000 0.01435 0.01434 1.85724 A27 1.79835 -0.00096 0.00000 -0.00409 -0.00408 1.79427 A28 1.96161 -0.00036 0.00000 -0.00152 -0.00152 1.96009 A29 2.13734 0.00091 0.00000 -0.01280 -0.01280 2.12454 D1 -0.00671 -0.00004 0.00000 0.00165 0.00164 -0.00507 D2 3.12673 -0.00008 0.00000 0.00094 0.00092 3.12765 D3 -3.14146 0.00000 0.00000 -0.00039 -0.00039 3.14133 D4 -0.00802 -0.00004 0.00000 -0.00111 -0.00112 -0.00914 D5 0.00202 0.00006 0.00000 0.00191 0.00191 0.00393 D6 -3.13323 0.00003 0.00000 0.00175 0.00176 -3.13147 D7 3.13678 0.00001 0.00000 0.00395 0.00394 3.14073 D8 0.00153 -0.00002 0.00000 0.00380 0.00379 0.00532 D9 0.00161 -0.00007 0.00000 -0.00437 -0.00436 -0.00275 D10 3.13528 -0.00037 0.00000 0.00888 0.00882 -3.13908 D11 -3.13183 -0.00003 0.00000 -0.00365 -0.00363 -3.13546 D12 0.00184 -0.00033 0.00000 0.00960 0.00955 0.01139 D13 0.00806 0.00017 0.00000 0.00349 0.00350 0.01156 D14 -3.13149 0.00026 0.00000 0.00092 0.00092 -3.13057 D15 -3.12551 0.00048 0.00000 -0.00983 -0.00988 -3.13540 D16 0.01812 0.00056 0.00000 -0.01241 -0.01246 0.00566 D17 -0.32116 0.00017 0.00000 -0.05473 -0.05474 -0.37589 D18 1.74624 0.00062 0.00000 -0.05745 -0.05744 1.68880 D19 2.81243 -0.00013 0.00000 -0.04139 -0.04139 2.77104 D20 -1.40336 0.00032 0.00000 -0.04410 -0.04410 -1.44746 D21 -0.01282 -0.00016 0.00000 0.00004 0.00003 -0.01279 D22 3.12954 -0.00008 0.00000 0.00107 0.00107 3.13061 D23 3.12685 -0.00024 0.00000 0.00248 0.00245 3.12930 D24 -0.01398 -0.00016 0.00000 0.00351 0.00350 -0.01048 D25 -2.39822 0.00070 0.00000 0.09725 0.09726 -2.30096 D26 1.76458 0.00042 0.00000 0.11154 0.11153 1.87611 D27 -0.28370 0.00061 0.00000 0.11411 0.11411 -0.16959 D28 0.74537 0.00078 0.00000 0.09472 0.09473 0.84011 D29 -1.37501 0.00051 0.00000 0.10900 0.10900 -1.26601 D30 2.85990 0.00069 0.00000 0.11158 0.11158 2.97148 D31 0.00780 0.00005 0.00000 -0.00275 -0.00275 0.00505 D32 -3.14014 0.00008 0.00000 -0.00260 -0.00260 3.14045 D33 -3.13455 -0.00003 0.00000 -0.00379 -0.00379 -3.13835 D34 0.00069 0.00000 0.00000 -0.00363 -0.00364 -0.00295 D35 -0.28457 0.00084 0.00000 -0.14633 -0.14636 -0.43092 D36 1.88074 0.00086 0.00000 -0.14001 -0.13997 1.74077 D37 -2.40463 0.00043 0.00000 -0.14682 -0.14683 -2.55147 D38 -1.11557 0.00152 0.00000 0.07899 0.07899 -1.03658 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.177913 0.001800 NO RMS Displacement 0.054210 0.001200 NO Predicted change in Energy=-7.395238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315602 -2.811513 0.232496 2 6 0 -1.954620 -2.833786 -0.067635 3 6 0 -1.257308 -1.635204 -0.304034 4 6 0 -1.939312 -0.408736 -0.240066 5 6 0 -3.309735 -0.398547 0.074130 6 6 0 -3.995188 -1.589668 0.306001 7 1 0 0.656057 -2.634570 -0.279039 8 1 0 -3.850080 -3.742710 0.414292 9 1 0 -1.426403 -3.784108 -0.111211 10 6 0 0.193643 -1.692434 -0.625065 11 6 0 -1.284723 0.920649 -0.490383 12 1 0 -3.843031 0.549540 0.135668 13 1 0 -5.056126 -1.570765 0.549657 14 16 0 1.084439 -0.261675 0.119882 15 1 0 -1.543157 1.645997 0.308915 16 1 0 -1.606946 1.341700 -1.469935 17 1 0 0.343786 -1.652456 -1.720470 18 8 0 0.140702 0.927227 -0.596248 19 8 0 0.897851 -0.320592 1.566049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393861 0.000000 3 C 2.430666 1.406672 0.000000 4 C 2.809061 2.431221 1.404794 0.000000 5 C 2.418164 2.790488 2.425857 1.406016 0.000000 6 C 1.400052 2.418957 2.805388 2.432985 1.393693 7 H 4.008373 2.626787 2.158778 3.419327 4.566402 8 H 1.088965 2.156656 3.417607 3.898025 3.404571 9 H 2.152475 1.088128 2.164153 3.416550 3.878570 10 C 3.781871 2.495685 1.487143 2.519047 3.799562 11 C 4.309994 3.837090 2.562784 1.502800 2.481859 12 H 3.403562 3.879990 3.413562 2.164166 1.089524 13 H 2.160896 3.405233 3.894092 3.418845 2.156410 14 S 5.086719 3.985824 2.747738 3.048648 4.396543 15 H 4.797582 4.514372 3.350179 2.163388 2.712210 16 H 4.802806 4.418371 3.216136 2.164964 2.883069 17 H 4.306810 3.067584 2.137778 2.991818 4.259236 18 O 5.158588 4.337629 2.933578 2.497624 3.756674 19 O 5.073089 4.137832 3.141676 3.364419 4.464939 6 7 8 9 10 6 C 0.000000 7 H 4.802934 0.000000 8 H 2.160641 4.691903 0.000000 9 H 3.404157 2.384585 2.480338 0.000000 10 C 4.292290 1.105071 4.651407 2.695124 0.000000 11 C 3.779225 4.055967 5.398741 4.722137 3.005312 12 H 2.151366 5.527416 4.301289 4.968052 4.679733 13 H 1.088721 5.869195 2.488014 4.302385 5.380971 14 S 5.253648 2.444028 6.045969 4.331888 1.842697 15 H 4.059803 4.848245 5.862692 5.447584 3.877359 16 H 4.177387 4.727593 5.867979 5.305905 3.627932 17 H 4.789282 1.771943 5.149260 3.204251 1.106370 18 O 4.924876 3.612840 6.225419 4.988763 2.620354 19 O 5.209617 2.969395 5.964921 4.495697 2.679335 11 12 13 14 15 11 C 0.000000 12 H 2.659812 0.000000 13 H 4.638136 2.477636 0.000000 14 S 2.717212 4.993824 6.293247 0.000000 15 H 1.109863 2.553754 4.769326 3.252569 0.000000 16 H 1.113837 2.864534 4.945508 3.513101 1.805816 17 H 3.284208 5.081680 5.858259 2.422753 4.307987 18 O 1.429366 4.067982 5.878783 1.678383 2.042383 19 O 3.245493 5.027831 6.168130 1.459344 3.377333 16 17 18 19 16 H 0.000000 17 H 3.582331 0.000000 18 O 1.997346 2.821327 0.000000 19 O 4.272519 3.589158 2.608804 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 2.896449 -0.882648 -0.148140 2 6 0 1.671850 -1.434908 0.223629 3 6 0 0.538725 -0.616057 0.379311 4 6 0 0.644501 0.767710 0.161487 5 6 0 1.882630 1.311433 -0.223588 6 6 0 3.001895 0.494893 -0.374870 7 1 0 -0.781069 -2.315731 0.551279 8 1 0 3.770198 -1.521643 -0.266857 9 1 0 1.590056 -2.507673 0.386443 10 6 0 -0.752810 -1.234947 0.779945 11 6 0 -0.504452 1.723954 0.316126 12 1 0 1.969843 2.382319 -0.404306 13 1 0 3.955803 0.925728 -0.674461 14 16 0 -2.165870 -0.394386 -0.052070 15 1 0 -0.578988 2.398646 -0.561958 16 1 0 -0.380928 2.345428 1.232175 17 1 0 -0.898019 -1.141034 1.872716 18 8 0 -1.801051 1.149687 0.495394 19 8 0 -1.982161 -0.528743 -1.493557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0465115 0.7591520 0.6370901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5785515003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009430 -0.003232 0.000217 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775217978006E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026079 -0.000196117 0.000048504 2 6 -0.000766365 0.000184779 0.000737175 3 6 0.001686189 0.000139732 -0.000241382 4 6 -0.000128108 -0.000344746 0.000192307 5 6 0.000018359 0.000192235 -0.000399168 6 6 -0.000465694 -0.000091700 0.000156009 7 1 0.000349515 0.000584458 0.000056061 8 1 0.000100257 0.000005985 0.000015810 9 1 0.000072469 -0.000179971 -0.000165149 10 6 0.001750257 0.002536857 0.002414869 11 6 -0.001112006 0.000792125 -0.001088198 12 1 -0.000094429 0.000070894 0.000166079 13 1 0.000117517 0.000057319 -0.000154018 14 16 -0.003104886 -0.003709577 -0.003211398 15 1 0.001138532 0.000226371 0.001052952 16 1 0.000786645 -0.000450854 0.000223271 17 1 0.000792154 0.000312198 -0.000332035 18 8 -0.000623696 0.000027853 0.000372805 19 8 -0.000542788 -0.000157841 0.000155502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709577 RMS 0.001047130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017288268 RMS 0.003505620 Search for a local minimum. Step number 50 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 47 49 50 DE= -4.07D-05 DEPred=-7.40D-05 R= 5.50D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.2644D-01 1.1557D+00 Trust test= 5.50D-01 RLast= 3.85D-01 DXMaxT set to 5.26D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00995 0.01205 0.01750 0.02003 Eigenvalues --- 0.02084 0.02098 0.02139 0.02169 0.02295 Eigenvalues --- 0.02853 0.04140 0.05521 0.07542 0.09615 Eigenvalues --- 0.11158 0.13627 0.13741 0.15106 0.15976 Eigenvalues --- 0.16001 0.16014 0.16028 0.17286 0.21752 Eigenvalues --- 0.22013 0.22485 0.23672 0.24339 0.24887 Eigenvalues --- 0.25904 0.28824 0.32379 0.33632 0.33671 Eigenvalues --- 0.33685 0.33713 0.35297 0.37874 0.39845 Eigenvalues --- 0.40745 0.41838 0.42133 0.44142 0.46272 Eigenvalues --- 0.48537 0.50800 0.60657 0.80682 1.46976 Eigenvalues --- 8.71296 RFO step: Lambda=-1.68535839D-04 EMin= 1.25565240D-03 Quartic linear search produced a step of -0.28764. Iteration 1 RMS(Cart)= 0.00974377 RMS(Int)= 0.00008876 Iteration 2 RMS(Cart)= 0.00008770 RMS(Int)= 0.00001148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00091 0.00001 -0.00065 -0.00064 2.63338 R2 2.64571 0.00140 0.00005 0.00096 0.00101 2.64672 R3 2.05785 -0.00005 0.00002 -0.00022 -0.00020 2.05764 R4 2.65822 0.00018 -0.00015 0.00142 0.00126 2.65949 R5 2.05626 0.00020 0.00009 0.00071 0.00080 2.05706 R6 2.65468 -0.00252 0.00030 0.00044 0.00074 2.65541 R7 2.81029 0.00223 -0.00025 0.00369 0.00344 2.81373 R8 2.65699 -0.00065 -0.00022 0.00100 0.00079 2.65777 R9 2.83988 -0.00399 -0.00017 0.00178 0.00162 2.84150 R10 2.63370 0.00057 0.00011 -0.00035 -0.00024 2.63346 R11 2.05890 0.00012 0.00002 0.00035 0.00037 2.05927 R12 2.05739 -0.00015 -0.00007 -0.00064 -0.00070 2.05668 R13 2.08828 -0.00033 -0.00021 0.00067 0.00046 2.08874 R14 2.09074 0.00045 0.00026 0.00222 0.00248 2.09321 R15 2.09734 0.00064 0.00020 0.00284 0.00304 2.10037 R16 2.10485 -0.00059 -0.00081 -0.00201 -0.00282 2.10203 R17 2.70111 -0.00408 0.00106 -0.00224 -0.00118 2.69993 R18 3.17168 -0.00062 -0.00177 0.00192 0.00014 3.17183 R19 2.75776 0.00023 0.00000 0.00336 0.00336 2.76112 A1 2.09347 0.00054 0.00016 0.00013 0.00029 2.09377 A2 2.09615 -0.00035 -0.00008 -0.00026 -0.00033 2.09582 A3 2.09355 -0.00019 -0.00009 0.00014 0.00005 2.09360 A4 2.10203 -0.00085 -0.00016 0.00178 0.00162 2.10364 A5 2.09043 0.00043 0.00019 -0.00048 -0.00030 2.09014 A6 2.09069 0.00042 -0.00003 -0.00125 -0.00129 2.08941 A7 2.08931 -0.00069 -0.00003 -0.00270 -0.00273 2.08659 A8 2.07961 0.00556 0.00216 -0.00177 0.00040 2.08001 A9 2.11425 -0.00486 -0.00214 0.00445 0.00232 2.11657 A10 2.08254 0.00321 0.00022 0.00152 0.00172 2.08426 A11 2.15707 -0.01172 -0.00186 0.00141 -0.00046 2.15662 A12 2.04358 0.00851 0.00164 -0.00293 -0.00129 2.04229 A13 2.10640 -0.00210 -0.00023 0.00021 -0.00003 2.10637 A14 2.08980 0.00114 0.00010 0.00007 0.00017 2.08996 A15 2.08699 0.00097 0.00013 -0.00027 -0.00015 2.08684 A16 2.09255 -0.00012 0.00003 -0.00085 -0.00082 2.09173 A17 2.09430 0.00013 -0.00005 0.00056 0.00051 2.09481 A18 2.09632 -0.00001 0.00002 0.00029 0.00031 2.09663 A19 1.95355 0.00080 0.00110 -0.00072 0.00039 1.95394 A20 1.92277 0.00133 0.00182 0.00265 0.00447 1.92723 A21 1.85880 -0.00034 -0.00090 -0.00240 -0.00330 1.85550 A22 1.93558 0.00269 0.00143 -0.00444 -0.00307 1.93252 A23 1.93358 0.00616 -0.00052 0.00492 0.00439 1.93797 A24 2.03844 -0.01729 -0.00058 -0.00273 -0.00334 2.03510 A25 1.89540 -0.00054 0.00276 0.01074 0.01349 1.90890 A26 1.85724 0.00719 -0.00413 -0.00688 -0.01105 1.84619 A27 1.79427 0.00242 0.00117 -0.00046 0.00072 1.79499 A28 1.96009 -0.00064 0.00044 -0.00967 -0.00923 1.95085 A29 2.12454 -0.01234 0.00368 -0.00144 0.00224 2.12678 D1 -0.00507 -0.00035 -0.00047 0.00345 0.00297 -0.00210 D2 3.12765 -0.00067 -0.00026 0.01088 0.01062 3.13827 D3 3.14133 0.00005 0.00011 0.00003 0.00014 3.14147 D4 -0.00914 -0.00027 0.00032 0.00747 0.00779 -0.00135 D5 0.00393 0.00026 -0.00055 -0.00422 -0.00477 -0.00083 D6 -3.13147 0.00027 -0.00051 -0.00446 -0.00496 -3.13644 D7 3.14073 -0.00014 -0.00113 -0.00081 -0.00194 3.13879 D8 0.00532 -0.00013 -0.00109 -0.00105 -0.00214 0.00318 D9 -0.00275 -0.00018 0.00126 0.00317 0.00443 0.00168 D10 -3.13908 -0.00168 -0.00254 0.00829 0.00576 -3.13332 D11 -3.13546 0.00014 0.00104 -0.00427 -0.00322 -3.13869 D12 0.01139 -0.00136 -0.00275 0.00085 -0.00189 0.00950 D13 0.01156 0.00083 -0.00101 -0.00892 -0.00993 0.00164 D14 -3.13057 -0.00011 -0.00027 -0.00216 -0.00242 -3.13299 D15 -3.13540 0.00239 0.00284 -0.01415 -0.01130 3.13649 D16 0.00566 0.00144 0.00358 -0.00740 -0.00379 0.00187 D17 -0.37589 0.00027 0.01575 -0.01707 -0.00133 -0.37722 D18 1.68880 0.00123 0.01652 -0.01880 -0.00228 1.68652 D19 2.77104 -0.00126 0.01191 -0.01186 0.00005 2.77108 D20 -1.44746 -0.00030 0.01268 -0.01359 -0.00090 -1.44836 D21 -0.01279 -0.00092 -0.00001 0.00820 0.00820 -0.00459 D22 3.13061 -0.00057 -0.00031 0.00299 0.00268 3.13329 D23 3.12930 -0.00003 -0.00071 0.00188 0.00118 3.13049 D24 -0.01048 0.00032 -0.00101 -0.00334 -0.00434 -0.01482 D25 -2.30096 0.00546 -0.02798 0.05797 0.02999 -2.27097 D26 1.87611 0.00022 -0.03208 0.04410 0.01202 1.88812 D27 -0.16959 0.00421 -0.03282 0.04282 0.01002 -0.15957 D28 0.84011 0.00454 -0.02725 0.06459 0.03733 0.87743 D29 -1.26601 -0.00070 -0.03135 0.05072 0.01935 -1.24666 D30 2.97148 0.00328 -0.03210 0.04944 0.01736 2.98883 D31 0.00505 0.00036 0.00079 -0.00165 -0.00086 0.00419 D32 3.14045 0.00035 0.00075 -0.00141 -0.00066 3.13979 D33 -3.13835 0.00001 0.00109 0.00356 0.00466 -3.13369 D34 -0.00295 0.00000 0.00105 0.00380 0.00485 0.00191 D35 -0.43092 0.00530 0.04210 -0.04866 -0.00658 -0.43751 D36 1.74077 0.00256 0.04026 -0.06205 -0.02176 1.71901 D37 -2.55147 0.00573 0.04224 -0.05294 -0.01071 -2.56218 D38 -1.03658 0.00124 -0.02272 0.03247 0.00975 -1.02683 Item Value Threshold Converged? Maximum Force 0.017288 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.040930 0.001800 NO RMS Displacement 0.009747 0.001200 NO Predicted change in Energy=-8.644472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315430 -2.810964 0.236437 2 6 0 -1.954018 -2.832226 -0.060230 3 6 0 -1.255768 -1.634063 -0.299935 4 6 0 -1.940206 -0.408468 -0.236654 5 6 0 -3.313311 -0.398926 0.067555 6 6 0 -3.998485 -1.589898 0.300249 7 1 0 0.659608 -2.634095 -0.277603 8 1 0 -3.848501 -3.742390 0.420530 9 1 0 -1.425819 -3.782943 -0.105896 10 6 0 0.196150 -1.692605 -0.624767 11 6 0 -1.286861 0.922486 -0.487023 12 1 0 -3.847645 0.549017 0.125662 13 1 0 -5.060708 -1.571824 0.536599 14 16 0 1.085740 -0.263925 0.107170 15 1 0 -1.524039 1.637081 0.330574 16 1 0 -1.615214 1.351914 -1.459179 17 1 0 0.348649 -1.656613 -1.721308 18 8 0 0.137108 0.924339 -0.603710 19 8 0 0.892999 -0.317552 1.554533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393523 0.000000 3 C 2.432077 1.407340 0.000000 4 C 2.808388 2.430210 1.405185 0.000000 5 C 2.417944 2.790153 2.427776 1.406432 0.000000 6 C 1.400585 2.419332 2.807965 2.433218 1.393565 7 H 4.012038 2.630124 2.160840 3.422591 4.571564 8 H 1.088857 2.156060 3.418534 3.897245 3.404376 9 H 2.152339 1.088551 2.164314 3.415959 3.878696 10 C 3.784652 2.498132 1.488962 2.522629 3.803844 11 C 4.310120 3.837331 2.563574 1.503656 2.481972 12 H 3.403674 3.879843 3.415377 2.164803 1.089718 13 H 2.161379 3.405340 3.896310 3.418896 2.156175 14 S 5.086690 3.983004 2.743296 3.048845 4.401300 15 H 4.796149 4.506918 3.342139 2.163149 2.723233 16 H 4.805768 4.424802 3.223214 2.167748 2.877480 17 H 4.311701 3.073032 2.143587 3.000153 4.265180 18 O 5.155420 4.333585 2.928789 2.495263 3.755931 19 O 5.066098 4.127536 3.128810 3.353158 4.462148 6 7 8 9 10 6 C 0.000000 7 H 4.808544 0.000000 8 H 2.161062 4.694546 0.000000 9 H 3.404851 2.387120 2.479547 0.000000 10 C 4.296645 1.105315 4.653329 2.696206 0.000000 11 C 3.779520 4.059787 5.398771 4.722884 3.009484 12 H 2.151323 5.532645 4.301526 4.968374 4.684046 13 H 1.088350 5.874808 2.488830 4.302820 5.384971 14 S 5.257834 2.438718 6.045217 4.328604 1.835273 15 H 4.066594 4.835405 5.860881 5.438457 3.867626 16 H 4.174904 4.739115 5.871356 5.313568 3.639557 17 H 4.794655 1.771003 5.153058 3.206177 1.107680 18 O 4.923581 3.611344 6.221938 4.984884 2.617695 19 O 5.207562 2.962696 5.957961 4.488082 2.669404 11 12 13 14 15 11 C 0.000000 12 H 2.659413 0.000000 13 H 4.638028 2.477571 0.000000 14 S 2.718431 4.999950 6.298717 0.000000 15 H 1.111470 2.573911 4.779910 3.236461 0.000000 16 H 1.112345 2.853089 4.939920 3.515613 1.814621 17 H 3.293950 5.087729 5.862293 2.413756 4.308782 18 O 1.428743 4.068305 5.877791 1.678459 2.034772 19 O 3.233795 5.026562 6.168956 1.461124 3.340769 16 17 18 19 16 H 0.000000 17 H 3.602319 0.000000 18 O 1.996316 2.820477 0.000000 19 O 4.261538 3.580577 2.602245 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 2.895032 -0.885222 -0.148413 2 6 0 1.668305 -1.436381 0.216648 3 6 0 0.534728 -0.617180 0.373238 4 6 0 0.644605 0.766885 0.156823 5 6 0 1.886814 1.311479 -0.215179 6 6 0 3.005540 0.494120 -0.364847 7 1 0 -0.788234 -2.317115 0.544183 8 1 0 3.767416 -1.525841 -0.267421 9 1 0 1.585537 -2.509267 0.380988 10 6 0 -0.758535 -1.236460 0.774451 11 6 0 -0.503561 1.725835 0.308843 12 1 0 1.976255 2.383042 -0.391923 13 1 0 3.962034 0.924962 -0.654675 14 16 0 -2.166933 -0.394540 -0.047628 15 1 0 -0.590384 2.380371 -0.585254 16 1 0 -0.379790 2.356190 1.216943 17 1 0 -0.906812 -1.147292 1.868533 18 8 0 -1.797655 1.149951 0.495884 19 8 0 -1.976429 -0.521309 -1.490723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506207 0.7599383 0.6370584 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6608261430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000563 0.000353 0.000466 Ang= -0.09 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) = -0.776299752990E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239731 0.000169192 -0.000080717 2 6 -0.000020942 0.000252606 0.000056761 3 6 0.001529441 0.000011065 -0.000354664 4 6 -0.000146162 -0.000287357 -0.001089711 5 6 0.000482168 0.000147565 0.000189291 6 6 0.000035967 -0.000353271 0.000174736 7 1 0.000087278 0.000427621 0.000161904 8 1 0.000043486 -0.000009887 0.000045276 9 1 0.000032113 -0.000014483 0.000130213 10 6 0.000379710 0.001378348 0.001076624 11 6 -0.000415359 0.000100920 0.001396957 12 1 -0.000005719 -0.000011132 -0.000020913 13 1 -0.000014447 0.000018795 -0.000089122 14 16 -0.003084505 -0.002116880 -0.000407438 15 1 0.000043491 0.000228904 0.000052596 16 1 0.000434948 -0.000160402 0.000238731 17 1 -0.000016523 -0.000035521 -0.000041421 18 8 0.000626141 0.000190092 -0.000955828 19 8 0.000248647 0.000063825 -0.000483274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084505 RMS 0.000676465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010316768 RMS 0.002016731 Search for a local minimum. Step number 51 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 47 49 50 51 DE= -1.08D-04 DEPred=-8.64D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 8.8537D-01 2.1603D-01 Trust test= 1.25D+00 RLast= 7.20D-02 DXMaxT set to 5.26D-01 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01028 0.01240 0.01931 0.02004 Eigenvalues --- 0.02097 0.02138 0.02156 0.02248 0.02299 Eigenvalues --- 0.03213 0.04753 0.05583 0.07619 0.10059 Eigenvalues --- 0.11121 0.13557 0.13849 0.15512 0.15975 Eigenvalues --- 0.16001 0.16018 0.16028 0.17646 0.21987 Eigenvalues --- 0.22109 0.22553 0.24063 0.24685 0.25264 Eigenvalues --- 0.26178 0.28818 0.32652 0.33637 0.33672 Eigenvalues --- 0.33686 0.33714 0.35771 0.38394 0.40186 Eigenvalues --- 0.41533 0.41982 0.42109 0.44787 0.47019 Eigenvalues --- 0.48529 0.50763 0.66447 0.85116 1.42647 Eigenvalues --- 8.23686 RFO step: Lambda=-6.90788049D-05 EMin= 5.41059408D-04 Quartic linear search produced a step of 0.19592. Iteration 1 RMS(Cart)= 0.02409856 RMS(Int)= 0.00040611 Iteration 2 RMS(Cart)= 0.00078670 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00053 -0.00013 0.00009 -0.00004 2.63334 R2 2.64672 0.00040 0.00020 -0.00049 -0.00029 2.64643 R3 2.05764 -0.00001 -0.00004 -0.00007 -0.00011 2.05753 R4 2.65949 -0.00028 0.00025 0.00024 0.00049 2.65997 R5 2.05706 0.00002 0.00016 0.00029 0.00045 2.05751 R6 2.65541 -0.00148 0.00014 0.00029 0.00044 2.65585 R7 2.81373 0.00011 0.00067 -0.00071 -0.00004 2.81369 R8 2.65777 -0.00077 0.00015 -0.00024 -0.00009 2.65768 R9 2.84150 -0.00241 0.00032 0.00125 0.00156 2.84306 R10 2.63346 0.00035 -0.00005 0.00031 0.00026 2.63372 R11 2.05927 -0.00001 0.00007 0.00019 0.00026 2.05953 R12 2.05668 0.00000 -0.00014 -0.00010 -0.00024 2.05645 R13 2.08874 -0.00028 0.00009 0.00074 0.00083 2.08957 R14 2.09321 0.00004 0.00048 0.00034 0.00083 2.09404 R15 2.10037 0.00018 0.00059 0.00131 0.00191 2.10228 R16 2.10203 -0.00040 -0.00055 -0.00101 -0.00156 2.10047 R17 2.69993 -0.00205 -0.00023 -0.00120 -0.00143 2.69850 R18 3.17183 -0.00053 0.00003 0.00158 0.00160 3.17343 R19 2.76112 -0.00051 0.00066 0.00068 0.00134 2.76246 A1 2.09377 0.00024 0.00006 -0.00039 -0.00033 2.09343 A2 2.09582 -0.00016 -0.00007 -0.00032 -0.00038 2.09543 A3 2.09360 -0.00008 0.00001 0.00071 0.00072 2.09432 A4 2.10364 -0.00050 0.00032 0.00147 0.00178 2.10543 A5 2.09014 0.00024 -0.00006 -0.00088 -0.00093 2.08920 A6 2.08941 0.00026 -0.00025 -0.00059 -0.00085 2.08856 A7 2.08659 -0.00026 -0.00053 -0.00152 -0.00205 2.08454 A8 2.08001 0.00268 0.00008 -0.00260 -0.00252 2.07749 A9 2.11657 -0.00242 0.00045 0.00411 0.00457 2.12114 A10 2.08426 0.00167 0.00034 0.00028 0.00061 2.08487 A11 2.15662 -0.00629 -0.00009 0.00270 0.00261 2.15922 A12 2.04229 0.00462 -0.00025 -0.00294 -0.00320 2.03909 A13 2.10637 -0.00110 0.00000 0.00076 0.00075 2.10713 A14 2.08996 0.00056 0.00003 -0.00014 -0.00011 2.08986 A15 2.08684 0.00055 -0.00003 -0.00062 -0.00065 2.08619 A16 2.09173 -0.00005 -0.00016 -0.00061 -0.00077 2.09096 A17 2.09481 0.00005 0.00010 0.00076 0.00086 2.09567 A18 2.09663 0.00000 0.00006 -0.00015 -0.00009 2.09655 A19 1.95394 0.00033 0.00008 -0.00104 -0.00096 1.95298 A20 1.92723 -0.00002 0.00088 -0.00139 -0.00052 1.92671 A21 1.85550 0.00005 -0.00065 0.00086 0.00021 1.85572 A22 1.93252 0.00188 -0.00060 -0.00107 -0.00169 1.93083 A23 1.93797 0.00318 0.00086 0.00365 0.00451 1.94247 A24 2.03510 -0.01032 -0.00066 -0.00105 -0.00171 2.03339 A25 1.90890 -0.00065 0.00264 -0.00004 0.00260 1.91149 A26 1.84619 0.00437 -0.00217 0.00284 0.00066 1.84685 A27 1.79499 0.00177 0.00014 -0.00450 -0.00436 1.79064 A28 1.95085 0.00024 -0.00181 -0.00375 -0.00556 1.94529 A29 2.12678 -0.00898 0.00044 -0.00899 -0.00855 2.11824 D1 -0.00210 -0.00020 0.00058 -0.00067 -0.00009 -0.00218 D2 3.13827 -0.00041 0.00208 -0.00074 0.00134 3.13961 D3 3.14147 0.00004 0.00003 -0.00031 -0.00028 3.14119 D4 -0.00135 -0.00017 0.00153 -0.00038 0.00114 -0.00020 D5 -0.00083 0.00012 -0.00093 -0.00072 -0.00165 -0.00249 D6 -3.13644 0.00014 -0.00097 -0.00118 -0.00215 -3.13859 D7 3.13879 -0.00012 -0.00038 -0.00108 -0.00146 3.13733 D8 0.00318 -0.00010 -0.00042 -0.00154 -0.00196 0.00122 D9 0.00168 -0.00004 0.00087 0.00173 0.00259 0.00427 D10 -3.13332 -0.00073 0.00113 0.00194 0.00306 -3.13025 D11 -3.13869 0.00017 -0.00063 0.00180 0.00117 -3.13752 D12 0.00950 -0.00052 -0.00037 0.00201 0.00164 0.01114 D13 0.00164 0.00036 -0.00194 -0.00140 -0.00334 -0.00170 D14 -3.13299 -0.00034 -0.00047 -0.00836 -0.00883 3.14136 D15 3.13649 0.00109 -0.00221 -0.00164 -0.00385 3.13264 D16 0.00187 0.00039 -0.00074 -0.00860 -0.00935 -0.00748 D17 -0.37722 0.00004 -0.00026 -0.02103 -0.02129 -0.39851 D18 1.68652 0.00030 -0.00045 -0.02153 -0.02198 1.66454 D19 2.77108 -0.00067 0.00001 -0.02079 -0.02078 2.75031 D20 -1.44836 -0.00041 -0.00018 -0.02129 -0.02147 -1.46983 D21 -0.00459 -0.00044 0.00161 0.00002 0.00163 -0.00295 D22 3.13329 -0.00027 0.00053 -0.00002 0.00051 3.13380 D23 3.13049 0.00017 0.00023 0.00655 0.00678 3.13727 D24 -0.01482 0.00034 -0.00085 0.00651 0.00565 -0.00916 D25 -2.27097 0.00248 0.00588 0.04834 0.05422 -2.21676 D26 1.88812 -0.00016 0.00235 0.04664 0.04899 1.93711 D27 -0.15957 0.00222 0.00196 0.05050 0.05247 -0.10710 D28 0.87743 0.00181 0.00731 0.04153 0.04884 0.92627 D29 -1.24666 -0.00083 0.00379 0.03983 0.04361 -1.20305 D30 2.98883 0.00155 0.00340 0.04369 0.04710 3.03593 D31 0.00419 0.00020 -0.00017 0.00104 0.00087 0.00507 D32 3.13979 0.00018 -0.00013 0.00151 0.00138 3.14117 D33 -3.13369 0.00002 0.00091 0.00108 0.00200 -3.13170 D34 0.00191 0.00001 0.00095 0.00155 0.00250 0.00441 D35 -0.43751 0.00193 -0.00129 -0.05865 -0.05994 -0.49745 D36 1.71901 0.00091 -0.00426 -0.05851 -0.06277 1.65624 D37 -2.56218 0.00259 -0.00210 -0.05935 -0.06146 -2.62363 D38 -1.02683 -0.00043 0.00191 0.02884 0.03075 -0.99608 Item Value Threshold Converged? Maximum Force 0.010317 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.081402 0.001800 NO RMS Displacement 0.024358 0.001200 NO Predicted change in Energy=-3.926662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.318978 -2.812129 0.230882 2 6 0 -1.955987 -2.832969 -0.058377 3 6 0 -1.255010 -1.635827 -0.296730 4 6 0 -1.940362 -0.410347 -0.236042 5 6 0 -3.315260 -0.400805 0.059729 6 6 0 -4.002691 -1.591318 0.288923 7 1 0 0.660083 -2.634673 -0.247774 8 1 0 -3.852085 -3.743787 0.413338 9 1 0 -1.427942 -3.784201 -0.100678 10 6 0 0.197637 -1.700588 -0.616994 11 6 0 -1.287567 0.924171 -0.473519 12 1 0 -3.849776 0.547356 0.115159 13 1 0 -5.066495 -1.572420 0.517394 14 16 0 1.091581 -0.254168 0.080327 15 1 0 -1.490545 1.616064 0.373651 16 1 0 -1.641784 1.383839 -1.421524 17 1 0 0.352008 -1.689163 -1.714247 18 8 0 0.130586 0.919139 -0.640723 19 8 0 0.906834 -0.279824 1.530210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393502 0.000000 3 C 2.433521 1.407598 0.000000 4 C 2.808409 2.429179 1.405415 0.000000 5 C 2.417393 2.788726 2.428369 1.406385 0.000000 6 C 1.400432 2.418948 2.809755 2.433821 1.393705 7 H 4.011674 2.630403 2.160480 3.422000 4.570348 8 H 1.088798 2.155757 3.419429 3.897205 3.404225 9 H 2.151946 1.088790 2.164222 3.415229 3.877508 10 C 3.784309 2.496485 1.488941 2.526042 3.806289 11 C 4.310771 3.838650 2.566301 1.504484 2.480213 12 H 3.403127 3.878549 3.415955 2.164809 1.089857 13 H 2.161662 3.405254 3.897979 3.419180 2.156145 14 S 5.100868 3.994637 2.749116 3.052402 4.409328 15 H 4.792958 4.494128 3.328616 2.163423 2.737863 16 H 4.811400 4.442788 3.245479 2.171087 2.859998 17 H 4.303570 3.062196 2.143526 3.012544 4.272671 18 O 5.155729 4.332578 2.926782 2.494017 3.755895 19 O 5.094929 4.151855 3.138474 3.353089 4.472475 6 7 8 9 10 6 C 0.000000 7 H 4.808128 0.000000 8 H 2.161315 4.693279 0.000000 9 H 3.404388 2.388075 2.478369 0.000000 10 C 4.298300 1.105755 4.651504 2.692681 0.000000 11 C 3.779008 4.063210 5.399361 4.725197 3.019234 12 H 2.151163 5.531352 4.301490 4.967318 4.687307 13 H 1.088226 5.874314 2.490071 4.302680 5.386497 14 S 5.270967 2.441443 6.060377 4.340725 1.837804 15 H 4.074967 4.804179 5.857171 5.421418 3.851171 16 H 4.165462 4.777522 5.877474 5.338445 3.680276 17 H 4.794337 1.771848 5.140282 3.187634 1.108118 18 O 4.924492 3.614465 6.222185 4.984182 2.620693 19 O 5.231084 2.960985 5.991139 4.515710 2.670584 11 12 13 14 15 11 C 0.000000 12 H 2.655833 0.000000 13 H 4.636289 2.477024 0.000000 14 S 2.712116 5.006062 6.312742 0.000000 15 H 1.112480 2.602869 4.793173 3.201747 0.000000 16 H 1.111521 2.817149 4.922145 3.522770 1.816440 17 H 3.325226 5.099385 5.861230 2.413851 4.321903 18 O 1.427985 4.068521 5.878669 1.679308 2.035369 19 O 3.206233 5.031096 6.194938 1.461831 3.267943 16 17 18 19 16 H 0.000000 17 H 3.674810 0.000000 18 O 1.991706 2.829261 0.000000 19 O 4.239807 3.580583 2.598658 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 2.903569 -0.880071 -0.148990 2 6 0 1.675621 -1.437106 0.202729 3 6 0 0.537611 -0.623657 0.359460 4 6 0 0.645569 0.762309 0.152977 5 6 0 1.889052 1.313429 -0.204702 6 6 0 3.012003 0.501271 -0.352328 7 1 0 -0.781952 -2.329221 0.491659 8 1 0 3.777942 -1.517987 -0.267375 9 1 0 1.595384 -2.511770 0.358045 10 6 0 -0.753236 -1.254504 0.750217 11 6 0 -0.506330 1.719796 0.293760 12 1 0 1.976425 2.386649 -0.373082 13 1 0 3.969297 0.938128 -0.629780 14 16 0 -2.172876 -0.393966 -0.038213 15 1 0 -0.614021 2.340861 -0.622915 16 1 0 -0.375683 2.381349 1.177365 17 1 0 -0.895939 -1.194200 1.847452 18 8 0 -1.791230 1.141311 0.525120 19 8 0 -1.997344 -0.491205 -1.486206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610066 0.7571234 0.6346083 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5828099808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004082 -0.000926 -0.000166 Ang= -0.48 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) = -0.776781456634E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179175 0.000195927 -0.000099017 2 6 0.000174048 0.000067529 -0.000152315 3 6 0.001135397 0.000206924 -0.000069635 4 6 0.000137650 0.000030589 -0.001313147 5 6 0.000329196 0.000088914 0.000285873 6 6 0.000178629 -0.000214412 0.000108918 7 1 0.000044500 0.000747788 0.000151121 8 1 -0.000005973 -0.000001062 0.000047452 9 1 -0.000000707 0.000046167 0.000155105 10 6 0.000969950 0.002307113 0.001073685 11 6 -0.000250285 0.000079389 0.002145375 12 1 0.000033143 -0.000049709 -0.000075322 13 1 -0.000039371 -0.000014315 -0.000038997 14 16 -0.003624231 -0.003204252 -0.000208916 15 1 -0.000340031 -0.000005094 -0.000284914 16 1 0.000013697 -0.000132265 0.000048004 17 1 -0.000117909 -0.000093770 0.000159049 18 8 0.001100365 -0.000142205 -0.001213797 19 8 0.000441108 0.000086742 -0.000718520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624231 RMS 0.000872117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014488328 RMS 0.002815304 Search for a local minimum. Step number 52 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 52 DE= -4.82D-05 DEPred=-3.93D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.8537D-01 5.1295D-01 Trust test= 1.23D+00 RLast= 1.71D-01 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00856 0.01242 0.01564 0.02006 Eigenvalues --- 0.02049 0.02132 0.02142 0.02203 0.02283 Eigenvalues --- 0.02608 0.03613 0.05608 0.07636 0.09298 Eigenvalues --- 0.10863 0.12940 0.13904 0.15410 0.15907 Eigenvalues --- 0.15998 0.16001 0.16027 0.16802 0.21398 Eigenvalues --- 0.21999 0.22600 0.23746 0.24346 0.25164 Eigenvalues --- 0.26045 0.28688 0.32481 0.33605 0.33665 Eigenvalues --- 0.33686 0.33708 0.35907 0.38260 0.39760 Eigenvalues --- 0.41443 0.41693 0.42139 0.44630 0.46566 Eigenvalues --- 0.48513 0.50632 0.66186 0.84130 1.26238 Eigenvalues --- 6.37731 RFO step: Lambda=-3.92413045D-04 EMin= 1.54161808D-03 Quartic linear search produced a step of 0.15760. Iteration 1 RMS(Cart)= 0.02881035 RMS(Int)= 0.00048802 Iteration 2 RMS(Cart)= 0.00056582 RMS(Int)= 0.00010413 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00010413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00075 -0.00001 -0.00039 -0.00039 2.63294 R2 2.64643 0.00081 -0.00005 -0.00046 -0.00052 2.64592 R3 2.05753 0.00001 -0.00002 -0.00050 -0.00052 2.05701 R4 2.65997 -0.00049 0.00008 0.00169 0.00177 2.66175 R5 2.05751 -0.00005 0.00007 0.00302 0.00309 2.06061 R6 2.65585 -0.00291 0.00007 0.00452 0.00460 2.66045 R7 2.81369 0.00045 -0.00001 -0.00082 -0.00083 2.81286 R8 2.65768 -0.00100 -0.00001 -0.00137 -0.00139 2.65630 R9 2.84306 -0.00406 0.00025 0.00649 0.00673 2.84980 R10 2.63372 0.00037 0.00004 0.00187 0.00190 2.63562 R11 2.05953 -0.00006 0.00004 0.00148 0.00152 2.06105 R12 2.05645 0.00003 -0.00004 -0.00187 -0.00190 2.05454 R13 2.08957 -0.00056 0.00013 0.00245 0.00258 2.09216 R14 2.09404 -0.00017 0.00013 0.00681 0.00694 2.10098 R15 2.10228 -0.00016 0.00030 0.01106 0.01136 2.11364 R16 2.10047 -0.00010 -0.00025 -0.01366 -0.01390 2.08657 R17 2.69850 -0.00181 -0.00023 -0.00016 -0.00038 2.69812 R18 3.17343 -0.00004 0.00025 -0.00550 -0.00525 3.16818 R19 2.76246 -0.00077 0.00021 0.00782 0.00803 2.77049 A1 2.09343 0.00035 -0.00005 -0.00033 -0.00041 2.09302 A2 2.09543 -0.00016 -0.00006 -0.00242 -0.00246 2.09297 A3 2.09432 -0.00019 0.00011 0.00274 0.00287 2.09719 A4 2.10543 -0.00106 0.00028 0.00768 0.00792 2.11335 A5 2.08920 0.00052 -0.00015 -0.00302 -0.00317 2.08603 A6 2.08856 0.00054 -0.00013 -0.00466 -0.00481 2.08375 A7 2.08454 0.00006 -0.00032 -0.01049 -0.01091 2.07363 A8 2.07749 0.00424 -0.00040 0.00413 0.00365 2.08114 A9 2.12114 -0.00430 0.00072 0.00651 0.00714 2.12828 A10 2.08487 0.00244 0.00010 0.00469 0.00473 2.08960 A11 2.15922 -0.00971 0.00041 0.00034 0.00072 2.15995 A12 2.03909 0.00727 -0.00050 -0.00501 -0.00555 2.03354 A13 2.10713 -0.00179 0.00012 0.00198 0.00205 2.10918 A14 2.08986 0.00088 -0.00002 0.00030 0.00029 2.09014 A15 2.08619 0.00092 -0.00010 -0.00232 -0.00242 2.08377 A16 2.09096 0.00000 -0.00012 -0.00362 -0.00378 2.08718 A17 2.09567 -0.00001 0.00014 0.00381 0.00396 2.09963 A18 2.09655 0.00001 -0.00001 -0.00018 -0.00018 2.09637 A19 1.95298 0.00046 -0.00015 0.00444 0.00426 1.95724 A20 1.92671 -0.00015 -0.00008 0.01354 0.01344 1.94015 A21 1.85572 0.00008 0.00003 -0.00691 -0.00691 1.84881 A22 1.93083 0.00229 -0.00027 0.00142 0.00058 1.93141 A23 1.94247 0.00414 0.00071 0.01720 0.01768 1.96016 A24 2.03339 -0.01449 -0.00027 -0.01282 -0.01322 2.02017 A25 1.91149 -0.00095 0.00041 0.03686 0.03686 1.94835 A26 1.84685 0.00635 0.00010 -0.02921 -0.02935 1.81750 A27 1.79064 0.00304 -0.00069 -0.01260 -0.01318 1.77745 A28 1.94529 0.00049 -0.00088 -0.02554 -0.02641 1.91888 A29 2.11824 -0.01070 -0.00135 -0.01093 -0.01227 2.10596 D1 -0.00218 -0.00023 -0.00001 -0.00273 -0.00278 -0.00497 D2 3.13961 -0.00051 0.00021 0.00860 0.00879 -3.13478 D3 3.14119 0.00007 -0.00004 -0.00042 -0.00050 3.14069 D4 -0.00020 -0.00021 0.00018 0.01091 0.01108 0.01088 D5 -0.00249 0.00017 -0.00026 -0.01275 -0.01303 -0.01552 D6 -3.13859 0.00019 -0.00034 -0.01481 -0.01514 3.12945 D7 3.13733 -0.00012 -0.00023 -0.01507 -0.01533 3.12199 D8 0.00122 -0.00010 -0.00031 -0.01713 -0.01744 -0.01622 D9 0.00427 -0.00011 0.00041 0.02154 0.02189 0.02616 D10 -3.13025 -0.00089 0.00048 -0.00319 -0.00264 -3.13290 D11 -3.13752 0.00017 0.00018 0.01022 0.01033 -3.12720 D12 0.01114 -0.00061 0.00026 -0.01452 -0.01421 -0.00307 D13 -0.00170 0.00050 -0.00053 -0.02474 -0.02518 -0.02689 D14 3.14136 -0.00031 -0.00139 -0.04084 -0.04219 3.09917 D15 3.13264 0.00134 -0.00061 0.00062 0.00003 3.13266 D16 -0.00748 0.00053 -0.00147 -0.01547 -0.01699 -0.02447 D17 -0.39851 -0.00002 -0.00335 0.01504 0.01173 -0.38677 D18 1.66454 0.00028 -0.00346 0.01810 0.01472 1.67926 D19 2.75031 -0.00084 -0.00327 -0.01016 -0.01352 2.73679 D20 -1.46983 -0.00054 -0.00338 -0.00711 -0.01054 -1.48037 D21 -0.00295 -0.00056 0.00026 0.00954 0.00984 0.00689 D22 3.13380 -0.00033 0.00008 0.00004 0.00015 3.13395 D23 3.13727 0.00018 0.00107 0.02454 0.02565 -3.12026 D24 -0.00916 0.00041 0.00089 0.01505 0.01596 0.00680 D25 -2.21676 0.00305 0.00854 0.06217 0.07082 -2.14594 D26 1.93711 -0.00017 0.00772 0.00239 0.00988 1.94699 D27 -0.10710 0.00273 0.00827 0.01477 0.02310 -0.08400 D28 0.92627 0.00227 0.00770 0.04646 0.05430 0.98058 D29 -1.20305 -0.00095 0.00687 -0.01332 -0.00663 -1.20968 D30 3.03593 0.00194 0.00742 -0.00094 0.00659 3.04251 D31 0.00507 0.00022 0.00014 0.00933 0.00949 0.01456 D32 3.14117 0.00020 0.00022 0.01140 0.01161 -3.13040 D33 -3.13170 -0.00001 0.00031 0.01880 0.01915 -3.11255 D34 0.00441 -0.00003 0.00039 0.02087 0.02127 0.02567 D35 -0.49745 0.00279 -0.00945 0.00964 0.00002 -0.49743 D36 1.65624 0.00108 -0.00989 -0.01999 -0.02966 1.62658 D37 -2.62363 0.00368 -0.00969 0.00452 -0.00521 -2.62885 D38 -0.99608 -0.00079 0.00485 -0.00377 0.00108 -0.99500 Item Value Threshold Converged? Maximum Force 0.014488 0.000450 NO RMS Force 0.002815 0.000300 NO Maximum Displacement 0.127431 0.001800 NO RMS Displacement 0.028774 0.001200 NO Predicted change in Energy=-2.023107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.311597 -2.808289 0.248450 2 6 0 -1.949476 -2.824339 -0.044191 3 6 0 -1.249480 -1.632192 -0.313946 4 6 0 -1.943777 -0.408998 -0.252433 5 6 0 -3.318174 -0.401740 0.042247 6 6 0 -4.004175 -1.591915 0.283298 7 1 0 0.672160 -2.625672 -0.251685 8 1 0 -3.833946 -3.741094 0.453169 9 1 0 -1.417910 -3.775896 -0.075884 10 6 0 0.202986 -1.698106 -0.632755 11 6 0 -1.294431 0.934879 -0.468184 12 1 0 -3.855029 0.546057 0.097088 13 1 0 -5.069440 -1.573252 0.499873 14 16 0 1.055968 -0.283888 0.061968 15 1 0 -1.453568 1.597086 0.419049 16 1 0 -1.631099 1.417935 -1.402255 17 1 0 0.373106 -1.699248 -1.731452 18 8 0 0.122732 0.918343 -0.641211 19 8 0 0.839400 -0.301324 1.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393294 0.000000 3 C 2.439634 1.408536 0.000000 4 C 2.806851 2.424308 1.407848 0.000000 5 C 2.415376 2.783845 2.433183 1.405652 0.000000 6 C 1.400159 2.418245 2.818983 2.435475 1.394711 7 H 4.019179 2.637327 2.164158 3.428815 4.577667 8 H 1.088524 2.153842 3.422776 3.895315 3.403846 9 H 2.151164 1.090426 2.163448 3.412288 3.874260 10 C 3.789633 2.499580 1.488504 2.532792 3.812449 11 C 4.312057 3.839346 2.572094 1.508047 2.478432 12 H 3.401451 3.874360 3.420907 2.164990 1.090660 13 H 2.162994 3.405202 3.906132 3.419243 2.156106 14 S 5.048069 3.936732 2.697096 3.018770 4.375774 15 H 4.784214 4.473200 3.317706 2.171536 2.759355 16 H 4.838374 4.465712 3.260878 2.181179 2.871241 17 H 4.327473 3.083353 2.155599 3.036476 4.295938 18 O 5.145280 4.319508 2.914670 2.486653 3.748276 19 O 5.011173 4.069979 3.077043 3.297028 4.410813 6 7 8 9 10 6 C 0.000000 7 H 4.819022 0.000000 8 H 2.162592 4.695314 0.000000 9 H 3.404050 2.392135 2.473528 0.000000 10 C 4.307045 1.107121 4.652940 2.693440 0.000000 11 C 3.780493 4.073313 5.400255 4.728695 3.033473 12 H 2.151242 5.538678 4.301965 4.964751 4.694298 13 H 1.087218 5.885439 2.495629 4.303116 5.394155 14 S 5.231154 2.393667 6.001381 4.281728 1.791712 15 H 4.085799 4.774965 5.844958 5.395848 3.835200 16 H 4.187096 4.793701 5.908529 5.364754 3.696716 17 H 4.819889 1.771273 5.161491 3.203297 1.111791 18 O 4.918077 3.607443 6.209938 4.972832 2.617694 19 O 5.160931 2.922439 5.898560 4.437232 2.637307 11 12 13 14 15 11 C 0.000000 12 H 2.650920 0.000000 13 H 4.634496 2.475581 0.000000 14 S 2.700153 4.980756 6.274937 0.000000 15 H 1.118493 2.641086 4.809585 3.156476 0.000000 16 H 1.104163 2.820295 4.938368 3.501496 1.838685 17 H 3.363800 5.124654 5.883536 2.384513 4.339034 18 O 1.427783 4.062791 5.871011 1.676529 2.017317 19 O 3.162594 4.975671 6.128320 1.466079 3.171103 16 17 18 19 16 H 0.000000 17 H 3.720489 0.000000 18 O 1.976032 2.846594 0.000000 19 O 4.189424 3.562399 2.576220 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 2.883968 -0.881547 -0.153141 2 6 0 1.652468 -1.434007 0.192495 3 6 0 0.516012 -0.621749 0.373269 4 6 0 0.634177 0.765928 0.167293 5 6 0 1.880517 1.315362 -0.180003 6 6 0 3.003296 0.502022 -0.331873 7 1 0 -0.812169 -2.326956 0.481809 8 1 0 3.750132 -1.527031 -0.287284 9 1 0 1.568385 -2.511631 0.336324 10 6 0 -0.776756 -1.254211 0.753249 11 6 0 -0.519598 1.730710 0.277775 12 1 0 1.971093 2.389396 -0.346699 13 1 0 3.963785 0.940873 -0.590549 14 16 0 -2.140329 -0.405328 -0.040664 15 1 0 -0.648131 2.302955 -0.674612 16 1 0 -0.421012 2.404201 1.147180 17 1 0 -0.936254 -1.212254 1.852739 18 8 0 -1.800271 1.142437 0.506633 19 8 0 -1.929112 -0.481106 -1.489467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588233 0.7709180 0.6434037 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4031304935 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000427 0.003272 -0.000591 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767284870047E-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 -0.000320824 0.000667045 -0.000056811 2 6 0.002295203 -0.000774419 -0.002293110 3 6 -0.004818465 -0.000761412 0.001481638 4 6 0.001165868 0.001879348 -0.002032370 5 6 -0.000146511 -0.000271681 0.000770989 6 6 0.001385223 0.000149305 -0.000449626 7 1 -0.000916998 -0.001495180 -0.000388962 8 1 -0.000306907 -0.000016158 -0.000043006 9 1 -0.000274314 0.000531343 0.000460875 10 6 -0.005221943 -0.006690437 -0.004896598 11 6 0.002777690 -0.002189040 0.006895841 12 1 0.000275912 -0.000290290 -0.000488580 13 1 -0.000337673 -0.000150752 0.000414377 14 16 0.009430929 0.010651091 0.009451742 15 1 -0.003571311 -0.000865231 -0.003252263 16 1 -0.003318110 0.001472559 -0.000993180 17 1 -0.001675650 -0.000810086 0.000536688 18 8 0.002476588 -0.000845126 -0.003867550 19 8 0.001101294 -0.000190879 -0.001250095 ------------------------------------------------------------------- Cartesian Forces: Max 0.010651091 RMS 0.003158202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.048216774 RMS 0.009564271 Search for a local minimum. Step number 53 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 53 52 DE= 9.50D-04 DEPred=-2.02D-04 R=-4.69D+00 Trust test=-4.69D+00 RLast= 1.48D-01 DXMaxT set to 2.63D-01 ITU= -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84862. Iteration 1 RMS(Cart)= 0.02430370 RMS(Int)= 0.00034119 Iteration 2 RMS(Cart)= 0.00042243 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 -0.00229 0.00033 0.00000 0.00033 2.63328 R2 2.64592 -0.00395 0.00044 0.00000 0.00044 2.64636 R3 2.05701 0.00015 0.00044 0.00000 0.00044 2.05745 R4 2.66175 -0.00043 -0.00150 0.00000 -0.00151 2.66024 R5 2.06061 -0.00061 -0.00262 0.00000 -0.00262 2.05798 R6 2.66045 0.00678 -0.00390 0.00000 -0.00390 2.65654 R7 2.81286 -0.00621 0.00070 0.00000 0.00070 2.81357 R8 2.65630 0.00177 0.00118 0.00000 0.00118 2.65747 R9 2.84980 0.00999 -0.00571 0.00000 -0.00571 2.84408 R10 2.63562 -0.00155 -0.00161 0.00000 -0.00161 2.63401 R11 2.06105 -0.00041 -0.00129 0.00000 -0.00129 2.05976 R12 2.05454 0.00041 0.00162 0.00000 0.00162 2.05616 R13 2.09216 0.00073 -0.00219 0.00000 -0.00219 2.08996 R14 2.10098 -0.00079 -0.00589 0.00000 -0.00589 2.09509 R15 2.11364 -0.00258 -0.00964 0.00000 -0.00964 2.10400 R16 2.08657 0.00250 0.01180 0.00000 0.01180 2.09837 R17 2.69812 0.01228 0.00032 0.00000 0.00032 2.69844 R18 3.16818 0.00180 0.00446 0.00000 0.00446 3.17264 R19 2.77049 -0.00140 -0.00681 0.00000 -0.00681 2.76368 A1 2.09302 -0.00153 0.00035 0.00000 0.00035 2.09337 A2 2.09297 0.00102 0.00209 0.00000 0.00209 2.09506 A3 2.09719 0.00051 -0.00243 0.00000 -0.00244 2.09475 A4 2.11335 0.00213 -0.00672 0.00000 -0.00672 2.10663 A5 2.08603 -0.00117 0.00269 0.00000 0.00270 2.08872 A6 2.08375 -0.00097 0.00408 0.00000 0.00408 2.08783 A7 2.07363 0.00217 0.00926 0.00000 0.00927 2.08290 A8 2.08114 -0.01476 -0.00310 0.00000 -0.00309 2.07805 A9 2.12828 0.01264 -0.00606 0.00000 -0.00605 2.12223 A10 2.08960 -0.00905 -0.00401 0.00000 -0.00401 2.08560 A11 2.15995 0.03354 -0.00061 0.00000 -0.00061 2.15934 A12 2.03354 -0.02447 0.00471 0.00000 0.00471 2.03825 A13 2.10918 0.00582 -0.00174 0.00000 -0.00173 2.10744 A14 2.09014 -0.00312 -0.00024 0.00000 -0.00024 2.08990 A15 2.08377 -0.00271 0.00205 0.00000 0.00205 2.08582 A16 2.08718 0.00042 0.00320 0.00000 0.00321 2.09039 A17 2.09963 -0.00040 -0.00336 0.00000 -0.00337 2.09626 A18 2.09637 -0.00002 0.00015 0.00000 0.00015 2.09652 A19 1.95724 -0.00199 -0.00362 0.00000 -0.00362 1.95362 A20 1.94015 -0.00291 -0.01140 0.00000 -0.01140 1.92875 A21 1.84881 0.00059 0.00587 0.00000 0.00587 1.85468 A22 1.93141 -0.00559 -0.00049 0.00000 -0.00042 1.93099 A23 1.96016 -0.01782 -0.01501 0.00000 -0.01498 1.94518 A24 2.02017 0.04822 0.01122 0.00000 0.01124 2.03141 A25 1.94835 0.00162 -0.03128 0.00000 -0.03123 1.91712 A26 1.81750 -0.01782 0.02491 0.00000 0.02494 1.84244 A27 1.77745 -0.00791 0.01119 0.00000 0.01118 1.78863 A28 1.91888 0.00207 0.02242 0.00000 0.02242 1.94129 A29 2.10596 0.03258 0.01042 0.00000 0.01042 2.11638 D1 -0.00497 0.00098 0.00236 0.00000 0.00237 -0.00260 D2 -3.13478 0.00165 -0.00746 0.00000 -0.00746 3.14094 D3 3.14069 -0.00006 0.00042 0.00000 0.00042 3.14112 D4 0.01088 0.00061 -0.00941 0.00000 -0.00940 0.00148 D5 -0.01552 -0.00061 0.01106 0.00000 0.01106 -0.00446 D6 3.12945 -0.00073 0.01285 0.00000 0.01285 -3.14089 D7 3.12199 0.00043 0.01301 0.00000 0.01302 3.13501 D8 -0.01622 0.00031 0.01480 0.00000 0.01480 -0.00142 D9 0.02616 0.00032 -0.01858 0.00000 -0.01857 0.00759 D10 -3.13290 0.00408 0.00224 0.00000 0.00223 -3.13066 D11 -3.12720 -0.00035 -0.00876 0.00000 -0.00875 -3.13595 D12 -0.00307 0.00341 0.01206 0.00000 0.01205 0.00898 D13 -0.02689 -0.00178 0.02137 0.00000 0.02136 -0.00553 D14 3.09917 0.00035 0.03581 0.00000 0.03580 3.13497 D15 3.13266 -0.00536 -0.00002 0.00000 -0.00002 3.13264 D16 -0.02447 -0.00322 0.01441 0.00000 0.01442 -0.01005 D17 -0.38677 -0.00047 -0.00996 0.00000 -0.00996 -0.39674 D18 1.67926 -0.00298 -0.01249 0.00000 -0.01250 1.66676 D19 2.73679 0.00329 0.01147 0.00000 0.01149 2.74827 D20 -1.48037 0.00078 0.00894 0.00000 0.00895 -1.47141 D21 0.00689 0.00218 -0.00835 0.00000 -0.00836 -0.00147 D22 3.13395 0.00146 -0.00012 0.00000 -0.00013 3.13382 D23 -3.12026 -0.00029 -0.02177 0.00000 -0.02178 3.14114 D24 0.00680 -0.00102 -0.01354 0.00000 -0.01354 -0.00675 D25 -2.14594 -0.01443 -0.06010 0.00000 -0.06011 -2.20605 D26 1.94699 0.00121 -0.00839 0.00000 -0.00836 1.93864 D27 -0.08400 -0.00881 -0.01961 0.00000 -0.01961 -0.10361 D28 0.98058 -0.01226 -0.04608 0.00000 -0.04610 0.93447 D29 -1.20968 0.00339 0.00563 0.00000 0.00565 -1.20403 D30 3.04251 -0.00664 -0.00559 0.00000 -0.00560 3.03691 D31 0.01456 -0.00098 -0.00806 0.00000 -0.00806 0.00650 D32 -3.13040 -0.00086 -0.00986 0.00000 -0.00985 -3.14025 D33 -3.11255 -0.00025 -0.01625 0.00000 -0.01625 -3.12880 D34 0.02567 -0.00013 -0.01805 0.00000 -0.01805 0.00762 D35 -0.49743 -0.01557 -0.00002 0.00000 0.00001 -0.49743 D36 1.62658 -0.00685 0.02517 0.00000 0.02514 1.65172 D37 -2.62885 -0.01448 0.00442 0.00000 0.00443 -2.62442 D38 -0.99500 -0.00143 -0.00092 0.00000 -0.00092 -0.99592 Item Value Threshold Converged? Maximum Force 0.048217 0.000450 NO RMS Force 0.009564 0.000300 NO Maximum Displacement 0.108072 0.001800 NO RMS Displacement 0.024415 0.001200 NO Predicted change in Energy=-5.477338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317859 -2.811587 0.233561 2 6 0 -1.954999 -2.831701 -0.056214 3 6 0 -1.254159 -1.635272 -0.299339 4 6 0 -1.940879 -0.410141 -0.238538 5 6 0 -3.315700 -0.400947 0.057078 6 6 0 -4.002914 -1.591413 0.288086 7 1 0 0.661928 -2.633319 -0.248373 8 1 0 -3.849343 -3.743456 0.419392 9 1 0 -1.426424 -3.782992 -0.096914 10 6 0 0.198457 -1.700212 -0.619395 11 6 0 -1.288604 0.925812 -0.472768 12 1 0 -3.850572 0.547158 0.112410 13 1 0 -5.066945 -1.572524 0.514764 14 16 0 1.086238 -0.258685 0.077571 15 1 0 -1.485019 1.613416 0.380614 16 1 0 -1.640157 1.389071 -1.418710 17 1 0 0.355201 -1.690702 -1.716891 18 8 0 0.129411 0.919050 -0.640818 19 8 0 0.896590 -0.283208 1.527489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393471 0.000000 3 C 2.434452 1.407740 0.000000 4 C 2.808183 2.428456 1.405783 0.000000 5 C 2.417093 2.787994 2.429103 1.406274 0.000000 6 C 1.400391 2.418845 2.811164 2.434076 1.393857 7 H 4.012823 2.631462 2.161039 3.423043 4.571467 8 H 1.088756 2.155467 3.419941 3.896935 3.404177 9 H 2.151829 1.089037 2.164106 3.414798 3.877023 10 C 3.785125 2.496962 1.488875 2.527072 3.807231 11 C 4.311024 3.838816 2.567180 1.505024 2.479948 12 H 3.402885 3.877928 3.416709 2.164836 1.089979 13 H 2.161863 3.405253 3.899236 3.419194 2.156138 14 S 5.092908 3.985905 2.741261 3.047343 4.404284 15 H 4.791824 4.491188 3.327101 2.164703 2.741117 16 H 4.815621 4.446396 3.247866 2.172648 2.861740 17 H 4.307205 3.065413 2.145359 3.016181 4.276207 18 O 5.154208 4.330666 2.924967 2.492925 3.754762 19 O 5.082177 4.139383 3.129073 3.344576 4.463110 6 7 8 9 10 6 C 0.000000 7 H 4.809793 0.000000 8 H 2.161508 4.693600 0.000000 9 H 3.404342 2.388703 2.477634 0.000000 10 C 4.299637 1.105962 4.651732 2.692805 0.000000 11 C 3.779259 4.064769 5.399574 4.725791 3.021400 12 H 2.151176 5.532473 4.301583 4.966942 4.688374 13 H 1.088073 5.876024 2.490903 4.302756 5.387679 14 S 5.264974 2.434166 6.051482 4.331820 1.830824 15 H 4.076676 4.799975 5.855563 5.417812 3.848927 16 H 4.168819 4.780053 5.882343 5.342571 3.682808 17 H 4.798224 1.771767 5.143510 3.190015 1.108674 18 O 4.923555 3.613436 6.220410 4.982535 2.620260 19 O 5.220408 2.954957 5.977046 4.503728 2.665408 11 12 13 14 15 11 C 0.000000 12 H 2.655088 0.000000 13 H 4.636029 2.476793 0.000000 14 S 2.710311 5.002269 6.307058 0.000000 15 H 1.113390 2.608578 4.795665 3.194990 0.000000 16 H 1.110407 2.817638 4.924656 3.519543 1.819881 17 H 3.331079 5.103223 5.864633 2.409395 4.324712 18 O 1.427954 4.067668 5.877536 1.678887 2.032695 19 O 3.199661 5.022699 6.184796 1.462474 3.253393 16 17 18 19 16 H 0.000000 17 H 3.681761 0.000000 18 O 1.989322 2.831911 0.000000 19 O 4.232220 3.577729 2.595293 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 2.900602 -0.880329 -0.149600 2 6 0 1.672115 -1.436656 0.201229 3 6 0 0.534340 -0.623341 0.361592 4 6 0 0.643859 0.762881 0.155142 5 6 0 1.887779 1.313728 -0.201000 6 6 0 3.010695 0.501376 -0.349266 7 1 0 -0.786546 -2.328857 0.490284 8 1 0 3.773734 -1.519430 -0.270347 9 1 0 1.591290 -2.511770 0.354850 10 6 0 -0.756799 -1.254418 0.750757 11 6 0 -0.508354 1.721499 0.291354 12 1 0 1.975643 2.387067 -0.369155 13 1 0 3.968481 0.938550 -0.623909 14 16 0 -2.167981 -0.395704 -0.038605 15 1 0 -0.619256 2.335341 -0.630891 16 1 0 -0.382595 2.384934 1.172854 17 1 0 -0.902020 -1.196859 1.848371 18 8 0 -1.792628 1.141545 0.522321 19 8 0 -1.986932 -0.489812 -1.486774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0605883 0.7591943 0.6359305 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7048870855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000495 -0.000090 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000379 -0.002777 0.000502 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777081308353E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198235 0.000268299 -0.000091700 2 6 0.000495794 -0.000054052 -0.000476690 3 6 0.000259471 0.000076743 0.000164462 4 6 0.000304563 0.000308314 -0.001429260 5 6 0.000257060 0.000032648 0.000359762 6 6 0.000362977 -0.000157287 0.000023536 7 1 -0.000109452 0.000423335 0.000067285 8 1 -0.000051483 -0.000002823 0.000033718 9 1 -0.000042279 0.000119565 0.000202298 10 6 0.000109457 0.001086556 0.000252253 11 6 0.000194931 -0.000229907 0.002871277 12 1 0.000070046 -0.000086057 -0.000138441 13 1 -0.000083769 -0.000035709 0.000029839 14 16 -0.001755776 -0.001269040 0.001169306 15 1 -0.000811257 -0.000168685 -0.000749372 16 1 -0.000491505 0.000097086 -0.000103908 17 1 -0.000357965 -0.000202491 0.000226501 18 8 0.001303358 -0.000257674 -0.001596306 19 8 0.000544066 0.000051180 -0.000814560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871277 RMS 0.000678427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005767799 RMS 0.001148466 Search for a local minimum. Step number 54 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 53 52 54 ITU= 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.01030 0.01151 0.01938 0.02005 Eigenvalues --- 0.02082 0.02138 0.02160 0.02262 0.02317 Eigenvalues --- 0.02876 0.05124 0.05828 0.07676 0.10459 Eigenvalues --- 0.11382 0.13629 0.13940 0.15517 0.15967 Eigenvalues --- 0.16001 0.16016 0.16032 0.17536 0.21989 Eigenvalues --- 0.22038 0.22640 0.24119 0.24587 0.25716 Eigenvalues --- 0.28365 0.28922 0.33312 0.33651 0.33681 Eigenvalues --- 0.33686 0.33831 0.35872 0.38526 0.40307 Eigenvalues --- 0.41666 0.41709 0.42428 0.45310 0.48467 Eigenvalues --- 0.48785 0.50555 0.64161 0.80847 1.36303 Eigenvalues --- 8.21484 RFO step: Lambda=-4.99986667D-05 EMin= 1.42619514D-04 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.03785305 RMS(Int)= 0.00098547 Iteration 2 RMS(Cart)= 0.00186105 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00032 0.00000 0.00009 0.00009 2.63337 R2 2.64636 0.00013 0.00000 -0.00073 -0.00073 2.64563 R3 2.05745 0.00003 0.00000 -0.00019 -0.00019 2.05726 R4 2.66024 -0.00049 0.00000 0.00080 0.00080 2.66104 R5 2.05798 -0.00013 0.00000 0.00079 0.00079 2.05877 R6 2.65654 -0.00159 0.00000 0.00114 0.00114 2.65769 R7 2.81357 -0.00052 0.00000 -0.00037 -0.00037 2.81320 R8 2.65747 -0.00062 0.00000 -0.00048 -0.00048 2.65699 R9 2.84408 -0.00214 0.00000 0.00061 0.00061 2.84469 R10 2.63401 0.00009 0.00000 0.00056 0.00056 2.63457 R11 2.05976 -0.00012 0.00000 0.00036 0.00036 2.06012 R12 2.05616 0.00009 0.00000 -0.00045 -0.00045 2.05571 R13 2.08996 -0.00038 0.00000 0.00134 0.00134 2.09130 R14 2.09509 -0.00028 0.00000 0.00216 0.00216 2.09726 R15 2.10400 -0.00054 0.00000 0.00260 0.00260 2.10660 R16 2.09837 0.00028 0.00000 -0.00266 -0.00266 2.09571 R17 2.69844 0.00024 0.00000 -0.00058 -0.00058 2.69786 R18 3.17264 0.00032 0.00000 0.00107 0.00107 3.17370 R19 2.76368 -0.00088 0.00000 0.00224 0.00224 2.76592 A1 2.09337 0.00008 0.00000 -0.00052 -0.00052 2.09286 A2 2.09506 0.00001 0.00000 -0.00072 -0.00072 2.09434 A3 2.09475 -0.00009 0.00000 0.00123 0.00124 2.09599 A4 2.10663 -0.00063 0.00000 0.00307 0.00307 2.10970 A5 2.08872 0.00029 0.00000 -0.00170 -0.00170 2.08702 A6 2.08783 0.00034 0.00000 -0.00137 -0.00137 2.08646 A7 2.08290 0.00038 0.00000 -0.00374 -0.00374 2.07916 A8 2.07805 0.00156 0.00000 -0.00347 -0.00347 2.07458 A9 2.12223 -0.00194 0.00000 0.00721 0.00721 2.12944 A10 2.08560 0.00083 0.00000 0.00120 0.00119 2.08679 A11 2.15934 -0.00370 0.00000 0.00420 0.00419 2.16353 A12 2.03825 0.00287 0.00000 -0.00541 -0.00542 2.03283 A13 2.10744 -0.00072 0.00000 0.00125 0.00125 2.10870 A14 2.08990 0.00031 0.00000 -0.00011 -0.00011 2.08979 A15 2.08582 0.00041 0.00000 -0.00115 -0.00115 2.08467 A16 2.09039 0.00006 0.00000 -0.00131 -0.00131 2.08908 A17 2.09626 -0.00007 0.00000 0.00151 0.00152 2.09778 A18 2.09652 0.00001 0.00000 -0.00020 -0.00020 2.09632 A19 1.95362 0.00009 0.00000 -0.00153 -0.00153 1.95209 A20 1.92875 -0.00057 0.00000 0.00029 0.00029 1.92904 A21 1.85468 0.00016 0.00000 -0.00098 -0.00098 1.85370 A22 1.93099 0.00098 0.00000 -0.00211 -0.00212 1.92887 A23 1.94518 0.00102 0.00000 0.00636 0.00636 1.95153 A24 2.03141 -0.00577 0.00000 -0.00449 -0.00450 2.02691 A25 1.91712 -0.00062 0.00000 0.00539 0.00538 1.92251 A26 1.84244 0.00296 0.00000 0.00075 0.00074 1.84317 A27 1.78863 0.00160 0.00000 -0.00578 -0.00577 1.78286 A28 1.94129 0.00072 0.00000 -0.00928 -0.00928 1.93201 A29 2.11638 -0.00452 0.00000 -0.01258 -0.01259 2.10379 D1 -0.00260 -0.00007 0.00000 -0.00009 -0.00009 -0.00269 D2 3.14094 -0.00023 0.00000 0.00165 0.00164 -3.14060 D3 3.14112 0.00005 0.00000 0.00005 0.00005 3.14117 D4 0.00148 -0.00011 0.00000 0.00179 0.00179 0.00326 D5 -0.00446 0.00007 0.00000 -0.00311 -0.00311 -0.00757 D6 -3.14089 0.00008 0.00000 -0.00445 -0.00445 3.13785 D7 3.13501 -0.00005 0.00000 -0.00326 -0.00326 3.13175 D8 -0.00142 -0.00004 0.00000 -0.00460 -0.00460 -0.00602 D9 0.00759 -0.00006 0.00000 0.00470 0.00470 0.01229 D10 -3.13066 -0.00023 0.00000 0.00475 0.00474 -3.12592 D11 -3.13595 0.00010 0.00000 0.00297 0.00296 -3.13299 D12 0.00898 -0.00008 0.00000 0.00301 0.00301 0.01199 D13 -0.00553 0.00019 0.00000 -0.00609 -0.00608 -0.01161 D14 3.13497 -0.00017 0.00000 -0.01461 -0.01463 3.12034 D15 3.13264 0.00037 0.00000 -0.00616 -0.00615 3.12649 D16 -0.01005 0.00001 0.00000 -0.01468 -0.01470 -0.02474 D17 -0.39674 -0.00006 0.00000 -0.03131 -0.03131 -0.42805 D18 1.66676 -0.00018 0.00000 -0.03334 -0.03333 1.63343 D19 2.74827 -0.00025 0.00000 -0.03124 -0.03124 2.71703 D20 -1.47141 -0.00037 0.00000 -0.03327 -0.03327 -1.50468 D21 -0.00147 -0.00020 0.00000 0.00297 0.00298 0.00151 D22 3.13382 -0.00010 0.00000 0.00126 0.00127 3.13509 D23 3.14114 0.00014 0.00000 0.01091 0.01090 -3.13114 D24 -0.00675 0.00024 0.00000 0.00920 0.00919 0.00244 D25 -2.20605 0.00059 0.00000 0.08562 0.08562 -2.12043 D26 1.93864 -0.00003 0.00000 0.07576 0.07575 2.01439 D27 -0.10361 0.00111 0.00000 0.08166 0.08167 -0.02195 D28 0.93447 0.00023 0.00000 0.07731 0.07732 1.01179 D29 -1.20403 -0.00038 0.00000 0.06746 0.06745 -1.13658 D30 3.03691 0.00076 0.00000 0.07335 0.07336 3.11028 D31 0.00650 0.00007 0.00000 0.00166 0.00166 0.00817 D32 -3.14025 0.00006 0.00000 0.00301 0.00301 -3.13725 D33 -3.12880 -0.00003 0.00000 0.00337 0.00337 -3.12544 D34 0.00762 -0.00004 0.00000 0.00471 0.00471 0.01234 D35 -0.49743 0.00024 0.00000 -0.09268 -0.09267 -0.59010 D36 1.65172 0.00001 0.00000 -0.09778 -0.09778 1.55394 D37 -2.62442 0.00109 0.00000 -0.09392 -0.09393 -2.71835 D38 -0.99592 -0.00090 0.00000 0.05085 0.05085 -0.94507 Item Value Threshold Converged? Maximum Force 0.005768 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.121833 0.001800 NO RMS Displacement 0.038505 0.001200 NO Predicted change in Energy=-2.677123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.323954 -2.813036 0.224871 2 6 0 -1.958604 -2.832830 -0.053189 3 6 0 -1.252850 -1.638416 -0.294443 4 6 0 -1.940972 -0.413206 -0.237223 5 6 0 -3.318398 -0.403673 0.044724 6 6 0 -4.009634 -1.593272 0.269915 7 1 0 0.661898 -2.634641 -0.203387 8 1 0 -3.855510 -3.745123 0.408801 9 1 0 -1.430614 -3.785163 -0.087814 10 6 0 0.200718 -1.713179 -0.607046 11 6 0 -1.290336 0.927446 -0.450263 12 1 0 -3.853343 0.544852 0.095770 13 1 0 -5.076172 -1.572747 0.483119 14 16 0 1.097645 -0.237921 0.034282 15 1 0 -1.430740 1.576553 0.445086 16 1 0 -1.680381 1.435623 -1.355529 17 1 0 0.361727 -1.741403 -1.704761 18 8 0 0.115794 0.911939 -0.696708 19 8 0 0.917974 -0.223456 1.486801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393517 0.000000 3 C 2.436984 1.408161 0.000000 4 C 2.808088 2.426677 1.406387 0.000000 5 C 2.416095 2.785576 2.430249 1.406018 0.000000 6 C 1.400005 2.418187 2.814320 2.434976 1.394154 7 H 4.012760 2.632274 2.160327 3.422112 4.569631 8 H 1.088654 2.154986 3.421492 3.896726 3.403870 9 H 2.151171 1.089454 2.163982 3.413632 3.875019 10 C 3.784849 2.494604 1.488681 2.532496 3.811009 11 C 4.310756 3.839783 2.570862 1.505344 2.475869 12 H 3.401814 3.875689 3.417819 2.164699 1.090170 13 H 2.162240 3.405095 3.902142 3.419489 2.156083 14 S 5.120359 4.010220 2.755770 3.055754 4.419164 15 H 4.785525 4.468734 3.303721 2.164491 2.764930 16 H 4.821836 4.471374 3.280000 2.176392 2.833164 17 H 4.296059 3.050056 2.146267 3.036478 4.288768 18 O 5.153311 4.329035 2.922210 2.489462 3.751563 19 O 5.127606 4.177931 3.144426 3.343925 4.478717 6 7 8 9 10 6 C 0.000000 7 H 4.809540 0.000000 8 H 2.161830 4.692005 0.000000 9 H 3.403484 2.390745 2.475551 0.000000 10 C 4.302384 1.106670 4.649056 2.687743 0.000000 11 C 3.777203 4.069476 5.399168 4.728608 3.036565 12 H 2.150890 5.530467 4.301381 4.965113 4.693407 13 H 1.087833 5.875743 2.492942 4.302424 5.390153 14 S 5.289310 2.447576 6.080664 4.357743 1.841783 15 H 4.090131 4.746979 5.848167 5.388133 3.819814 16 H 4.152312 4.835364 5.889327 5.378298 3.743490 17 H 4.798967 1.772598 5.125146 3.162903 1.109820 18 O 4.922357 3.622130 6.219456 4.982459 2.628022 19 O 5.257236 2.955694 6.029127 4.547640 2.667944 11 12 13 14 15 11 C 0.000000 12 H 2.648308 0.000000 13 H 4.631925 2.475798 0.000000 14 S 2.700984 5.012862 6.332395 0.000000 15 H 1.114766 2.656206 4.817542 3.139078 0.000000 16 H 1.109001 2.760707 4.895132 3.528420 1.823292 17 H 3.380212 5.122078 5.863959 2.413774 4.340923 18 O 1.427647 4.064089 5.875557 1.679451 2.034004 19 O 3.154905 5.028989 6.225572 1.463661 3.137143 16 17 18 19 16 H 0.000000 17 H 3.792843 0.000000 18 O 1.983566 2.849013 0.000000 19 O 4.193188 3.577659 2.588499 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 2.915199 -0.871026 -0.150813 2 6 0 1.685366 -1.437377 0.178801 3 6 0 0.539872 -0.634357 0.339801 4 6 0 0.645480 0.754996 0.148828 5 6 0 1.890610 1.316808 -0.184200 6 6 0 3.020855 0.513555 -0.329094 7 1 0 -0.773587 -2.348145 0.408845 8 1 0 3.791701 -1.505350 -0.271417 9 1 0 1.609542 -2.515344 0.317178 10 6 0 -0.746775 -1.284133 0.711956 11 6 0 -0.511813 1.710416 0.266759 12 1 0 1.974403 2.392696 -0.338847 13 1 0 3.979380 0.960908 -0.583035 14 16 0 -2.181201 -0.393004 -0.023217 15 1 0 -0.655976 2.269099 -0.687072 16 1 0 -0.376427 2.419843 1.108345 17 1 0 -0.884561 -1.272141 1.813124 18 8 0 -1.780303 1.127719 0.566050 19 8 0 -2.019450 -0.443568 -1.477034 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0776383 0.7542443 0.6317058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5575980698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006427 -0.001513 -0.000308 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776534828432E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030713 0.000268258 -0.000106048 2 6 0.000895313 -0.000362410 -0.000789961 3 6 -0.000157516 0.000594989 0.000698785 4 6 0.000516652 0.000296613 -0.001600657 5 6 -0.000162853 -0.000159807 0.000549014 6 6 0.000548193 0.000118717 -0.000120796 7 1 -0.000083527 0.001446800 0.000198036 8 1 -0.000136840 0.000004905 0.000013271 9 1 -0.000098335 0.000234955 0.000218199 10 6 0.002097743 0.003820751 0.000107021 11 6 0.001315810 -0.000349661 0.003804780 12 1 0.000112179 -0.000136694 -0.000211787 13 1 -0.000135070 -0.000089275 0.000143320 14 16 -0.004563298 -0.005302059 0.001105103 15 1 -0.001478527 -0.000324080 -0.001215691 16 1 -0.001053434 0.000322186 -0.000331094 17 1 -0.000638643 -0.000198063 0.000941440 18 8 0.001855142 -0.000447147 -0.002196934 19 8 0.001197722 0.000261022 -0.001206002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302059 RMS 0.001400809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021078549 RMS 0.004161602 Search for a local minimum. Step number 55 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 53 52 55 54 DE= 5.46D-05 DEPred=-2.68D-05 R=-2.04D+00 Trust test=-2.04D+00 RLast= 2.66D-01 DXMaxT set to 1.32D-01 ITU= -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67362. Iteration 1 RMS(Cart)= 0.02638576 RMS(Int)= 0.00044469 Iteration 2 RMS(Cart)= 0.00082198 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 0.00112 -0.00006 0.00000 -0.00006 2.63331 R2 2.64563 0.00155 0.00049 0.00000 0.00049 2.64612 R3 2.05726 0.00006 0.00013 0.00000 0.00013 2.05739 R4 2.66104 -0.00111 -0.00054 0.00000 -0.00054 2.66050 R5 2.05877 -0.00026 -0.00053 0.00000 -0.00053 2.05824 R6 2.65769 -0.00576 -0.00077 0.00000 -0.00077 2.65692 R7 2.81320 0.00083 0.00025 0.00000 0.00025 2.81345 R8 2.65699 -0.00124 0.00033 0.00000 0.00033 2.65731 R9 2.84469 -0.00637 -0.00041 0.00000 -0.00041 2.84428 R10 2.63457 0.00035 -0.00038 0.00000 -0.00038 2.63419 R11 2.06012 -0.00018 -0.00024 0.00000 -0.00024 2.05988 R12 2.05571 0.00016 0.00031 0.00000 0.00031 2.05601 R13 2.09130 -0.00117 -0.00090 0.00000 -0.00090 2.09040 R14 2.09726 -0.00102 -0.00146 0.00000 -0.00146 2.09580 R15 2.10660 -0.00098 -0.00175 0.00000 -0.00175 2.10485 R16 2.09571 0.00079 0.00179 0.00000 0.00179 2.09750 R17 2.69786 -0.00103 0.00039 0.00000 0.00039 2.69825 R18 3.17370 0.00144 -0.00072 0.00000 -0.00072 3.17298 R19 2.76592 -0.00134 -0.00151 0.00000 -0.00151 2.76441 A1 2.09286 0.00052 0.00035 0.00000 0.00035 2.09321 A2 2.09434 -0.00013 0.00048 0.00000 0.00048 2.09482 A3 2.09599 -0.00038 -0.00083 0.00000 -0.00083 2.09516 A4 2.10970 -0.00223 -0.00207 0.00000 -0.00207 2.10763 A5 2.08702 0.00110 0.00115 0.00000 0.00115 2.08817 A6 2.08646 0.00113 0.00093 0.00000 0.00093 2.08738 A7 2.07916 0.00102 0.00252 0.00000 0.00252 2.08168 A8 2.07458 0.00684 0.00234 0.00000 0.00234 2.07692 A9 2.12944 -0.00786 -0.00486 0.00000 -0.00486 2.12458 A10 2.08679 0.00359 -0.00080 0.00000 -0.00080 2.08599 A11 2.16353 -0.01578 -0.00282 0.00000 -0.00282 2.16071 A12 2.03283 0.01218 0.00365 0.00000 0.00366 2.03648 A13 2.10870 -0.00303 -0.00084 0.00000 -0.00084 2.10785 A14 2.08979 0.00144 0.00007 0.00000 0.00007 2.08986 A15 2.08467 0.00159 0.00078 0.00000 0.00078 2.08545 A16 2.08908 0.00013 0.00088 0.00000 0.00088 2.08997 A17 2.09778 -0.00017 -0.00102 0.00000 -0.00102 2.09676 A18 2.09632 0.00004 0.00014 0.00000 0.00014 2.09645 A19 1.95209 0.00071 0.00103 0.00000 0.00103 1.95312 A20 1.92904 -0.00084 -0.00019 0.00000 -0.00019 1.92884 A21 1.85370 0.00033 0.00066 0.00000 0.00066 1.85436 A22 1.92887 0.00294 0.00143 0.00000 0.00143 1.93030 A23 1.95153 0.00533 -0.00428 0.00000 -0.00428 1.94726 A24 2.02691 -0.02108 0.00303 0.00000 0.00303 2.02994 A25 1.92251 -0.00171 -0.00363 0.00000 -0.00363 1.91888 A26 1.84317 0.00938 -0.00050 0.00000 -0.00050 1.84268 A27 1.78286 0.00561 0.00389 0.00000 0.00389 1.78674 A28 1.93201 0.00139 0.00625 0.00000 0.00625 1.93826 A29 2.10379 -0.01308 0.00848 0.00000 0.00848 2.11227 D1 -0.00269 -0.00021 0.00006 0.00000 0.00006 -0.00263 D2 -3.14060 -0.00054 -0.00111 0.00000 -0.00111 3.14148 D3 3.14117 0.00009 -0.00004 0.00000 -0.00004 3.14114 D4 0.00326 -0.00024 -0.00120 0.00000 -0.00120 0.00206 D5 -0.00757 0.00022 0.00210 0.00000 0.00210 -0.00547 D6 3.13785 0.00027 0.00300 0.00000 0.00300 3.14085 D7 3.13175 -0.00009 0.00220 0.00000 0.00220 3.13395 D8 -0.00602 -0.00004 0.00310 0.00000 0.00310 -0.00292 D9 0.01229 -0.00021 -0.00317 0.00000 -0.00316 0.00913 D10 -3.12592 -0.00086 -0.00319 0.00000 -0.00319 -3.12911 D11 -3.13299 0.00012 -0.00200 0.00000 -0.00200 -3.13498 D12 0.01199 -0.00053 -0.00203 0.00000 -0.00203 0.00996 D13 -0.01161 0.00060 0.00410 0.00000 0.00410 -0.00751 D14 3.12034 -0.00019 0.00985 0.00000 0.00986 3.13020 D15 3.12649 0.00131 0.00414 0.00000 0.00414 3.13063 D16 -0.02474 0.00051 0.00990 0.00000 0.00990 -0.01484 D17 -0.42805 -0.00034 0.02109 0.00000 0.02109 -0.40696 D18 1.63343 -0.00003 0.02245 0.00000 0.02245 1.65588 D19 2.71703 -0.00103 0.02105 0.00000 0.02105 2.73807 D20 -1.50468 -0.00072 0.02241 0.00000 0.02241 -1.48227 D21 0.00151 -0.00063 -0.00201 0.00000 -0.00201 -0.00050 D22 3.13509 -0.00036 -0.00086 0.00000 -0.00086 3.13424 D23 -3.13114 0.00025 -0.00734 0.00000 -0.00734 -3.13848 D24 0.00244 0.00052 -0.00619 0.00000 -0.00618 -0.00375 D25 -2.12043 0.00327 -0.05767 0.00000 -0.05767 -2.17811 D26 2.01439 -0.00042 -0.05103 0.00000 -0.05102 1.96336 D27 -0.02195 0.00286 -0.05501 0.00000 -0.05501 -0.07696 D28 1.01179 0.00246 -0.05208 0.00000 -0.05208 0.95971 D29 -1.13658 -0.00123 -0.04543 0.00000 -0.04543 -1.18201 D30 3.11028 0.00205 -0.04942 0.00000 -0.04942 3.06085 D31 0.00817 0.00021 -0.00112 0.00000 -0.00112 0.00705 D32 -3.13725 0.00016 -0.00203 0.00000 -0.00203 -3.13927 D33 -3.12544 -0.00006 -0.00227 0.00000 -0.00227 -3.12770 D34 0.01234 -0.00011 -0.00317 0.00000 -0.00317 0.00916 D35 -0.59010 0.00361 0.06242 0.00000 0.06242 -0.52767 D36 1.55394 0.00088 0.06586 0.00000 0.06586 1.61981 D37 -2.71835 0.00476 0.06328 0.00000 0.06328 -2.65507 D38 -0.94507 -0.00246 -0.03425 0.00000 -0.03425 -0.97932 Item Value Threshold Converged? Maximum Force 0.021079 0.000450 NO RMS Force 0.004162 0.000300 NO Maximum Displacement 0.081542 0.001800 NO RMS Displacement 0.026091 0.001200 NO Predicted change in Energy=-3.183577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.319691 -2.812018 0.230840 2 6 0 -1.956015 -2.831957 -0.055159 3 6 0 -1.253657 -1.636152 -0.297770 4 6 0 -1.940913 -0.411036 -0.238179 5 6 0 -3.316589 -0.401803 0.053025 6 6 0 -4.005038 -1.592018 0.282228 7 1 0 0.662093 -2.633590 -0.233688 8 1 0 -3.851132 -3.743984 0.416116 9 1 0 -1.427565 -3.783557 -0.093843 10 6 0 0.199274 -1.704223 -0.615445 11 6 0 -1.289223 0.926497 -0.465589 12 1 0 -3.851548 0.546408 0.106925 13 1 0 -5.069900 -1.572650 0.504548 14 16 0 1.089500 -0.252909 0.063595 15 1 0 -1.467546 1.601854 0.402012 16 1 0 -1.653605 1.404570 -1.398679 17 1 0 0.357392 -1.707071 -1.713160 18 8 0 0.125402 0.916405 -0.659246 19 8 0 0.903008 -0.264418 1.514475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393486 0.000000 3 C 2.435279 1.407877 0.000000 4 C 2.808153 2.427876 1.405980 0.000000 5 C 2.416768 2.787206 2.429478 1.406190 0.000000 6 C 1.400265 2.418631 2.812196 2.434370 1.393954 7 H 4.012758 2.631675 2.160807 3.422777 4.570885 8 H 1.088723 2.155310 3.420448 3.896868 3.404078 9 H 2.151615 1.089173 2.164066 3.414419 3.876370 10 C 3.785039 2.496193 1.488811 2.528846 3.808470 11 C 4.310953 3.839147 2.568385 1.505128 2.478620 12 H 3.402536 3.877198 3.417072 2.164791 1.090041 13 H 2.161986 3.405203 3.900187 3.419291 2.156120 14 S 5.100781 3.992587 2.744873 3.049504 4.408617 15 H 4.789782 4.484004 3.319658 2.164636 2.748709 16 H 4.817758 4.454735 3.258519 2.173875 2.852358 17 H 4.303601 3.060423 2.145655 3.022827 4.280336 18 O 5.153838 4.329831 2.923698 2.491797 3.753972 19 O 5.095996 4.150907 3.133223 3.343827 4.467630 6 7 8 9 10 6 C 0.000000 7 H 4.809694 0.000000 8 H 2.161613 4.693018 0.000000 9 H 3.404062 2.389279 2.476954 0.000000 10 C 4.300541 1.106193 4.650864 2.691153 0.000000 11 C 3.778598 4.066403 5.399461 4.726727 3.026346 12 H 2.151083 5.531849 4.301519 4.966347 4.690023 13 H 1.087995 5.875911 2.491568 4.302649 5.388497 14 S 5.272128 2.436943 6.059844 4.338880 1.833005 15 H 4.080936 4.783143 5.853176 5.408339 3.839747 16 H 4.163439 4.798582 5.884744 5.354471 3.702865 17 H 4.798501 1.772038 5.137559 3.181204 1.109048 18 O 4.923321 3.615466 6.220004 4.982071 2.622034 19 O 5.231622 2.954164 5.992964 4.516924 2.665490 11 12 13 14 15 11 C 0.000000 12 H 2.652876 0.000000 13 H 4.634698 2.476468 0.000000 14 S 2.707278 5.005471 6.314615 0.000000 15 H 1.113839 2.623835 4.802598 3.176973 0.000000 16 H 1.109948 2.798971 4.914996 3.522798 1.820996 17 H 3.347157 5.109408 5.864452 2.409860 4.330513 18 O 1.427854 4.066945 5.877157 1.679071 2.033124 19 O 3.185091 5.024384 6.197343 1.462861 3.215598 16 17 18 19 16 H 0.000000 17 H 3.718241 0.000000 18 O 1.987443 2.836755 0.000000 19 O 4.219983 3.577230 2.593082 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 2.904943 -0.877619 -0.149885 2 6 0 1.675866 -1.436972 0.194058 3 6 0 0.535736 -0.626757 0.354605 4 6 0 0.644289 0.760472 0.153131 5 6 0 1.888759 1.314652 -0.195507 6 6 0 3.013911 0.505027 -0.342646 7 1 0 -0.783124 -2.334900 0.463886 8 1 0 3.779043 -1.515355 -0.270551 9 1 0 1.596425 -2.513018 0.342761 10 6 0 -0.754108 -1.263671 0.738275 11 6 0 -0.509444 1.718262 0.283324 12 1 0 1.975537 2.388816 -0.359311 13 1 0 3.972071 0.945343 -0.610569 14 16 0 -2.171628 -0.395023 -0.033732 15 1 0 -0.631114 2.314321 -0.649708 16 1 0 -0.380305 2.396968 1.152039 17 1 0 -0.896955 -1.220887 1.837253 18 8 0 -1.788840 1.137108 0.536644 19 8 0 -1.996815 -0.474768 -1.483920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0660854 0.7577876 0.6346948 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6709966978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002056 -0.000453 -0.000071 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004369 0.001059 0.000237 Ang= 0.52 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) = -0.777168896896E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144269 0.000268262 -0.000096010 2 6 0.000626759 -0.000151812 -0.000581490 3 6 0.000045752 0.000209694 0.000334170 4 6 0.000380600 0.000298385 -0.001494722 5 6 0.000120975 -0.000029928 0.000422062 6 6 0.000425632 -0.000066889 -0.000024580 7 1 -0.000116683 0.000667450 0.000098822 8 1 -0.000079392 -0.000000522 0.000027379 9 1 -0.000060888 0.000156726 0.000207418 10 6 0.000594342 0.001705125 0.000147338 11 6 0.000560621 -0.000247030 0.003185594 12 1 0.000084788 -0.000101528 -0.000162864 13 1 -0.000101046 -0.000053191 0.000067211 14 16 -0.002353440 -0.002184650 0.001248785 15 1 -0.001023865 -0.000229229 -0.000907417 16 1 -0.000671264 0.000166534 -0.000184456 17 1 -0.000458619 -0.000226130 0.000415378 18 8 0.001436506 -0.000296430 -0.001797521 19 8 0.000733492 0.000115162 -0.000905097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003185594 RMS 0.000835303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009065596 RMS 0.001794854 Search for a local minimum. Step number 56 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 55 54 56 ITU= 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01033 0.01203 0.01935 0.02004 Eigenvalues --- 0.02077 0.02126 0.02155 0.02178 0.02296 Eigenvalues --- 0.02864 0.04550 0.05412 0.07755 0.10102 Eigenvalues --- 0.10613 0.13217 0.13829 0.15450 0.15943 Eigenvalues --- 0.16001 0.16012 0.16032 0.17419 0.21991 Eigenvalues --- 0.22178 0.22500 0.23277 0.24241 0.24493 Eigenvalues --- 0.25705 0.28571 0.32602 0.33632 0.33667 Eigenvalues --- 0.33686 0.33706 0.35713 0.38446 0.40203 Eigenvalues --- 0.41198 0.41687 0.42164 0.44447 0.46993 Eigenvalues --- 0.48448 0.50424 0.60799 0.79979 1.36451 Eigenvalues --- 7.65813 RFO step: Lambda=-1.91986492D-04 EMin= 1.06836542D-03 Quartic linear search produced a step of -0.00940. Iteration 1 RMS(Cart)= 0.03135493 RMS(Int)= 0.00066773 Iteration 2 RMS(Cart)= 0.00141349 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 0.00048 0.00000 0.00128 0.00128 2.63459 R2 2.64612 0.00045 0.00000 -0.00230 -0.00230 2.64381 R3 2.05739 0.00004 0.00000 0.00009 0.00009 2.05747 R4 2.66050 -0.00065 0.00000 -0.00069 -0.00070 2.65981 R5 2.05824 -0.00017 0.00000 -0.00059 -0.00059 2.05765 R6 2.65692 -0.00257 0.00000 0.00055 0.00054 2.65746 R7 2.81345 -0.00022 0.00000 -0.00298 -0.00298 2.81047 R8 2.65731 -0.00073 0.00000 -0.00200 -0.00200 2.65532 R9 2.84428 -0.00305 0.00000 -0.00833 -0.00834 2.83594 R10 2.63419 0.00013 0.00000 0.00071 0.00071 2.63490 R11 2.05988 -0.00014 0.00000 -0.00059 -0.00059 2.05929 R12 2.05601 0.00011 0.00000 0.00043 0.00043 2.05644 R13 2.09040 -0.00058 0.00000 0.00046 0.00046 2.09086 R14 2.09580 -0.00048 -0.00001 0.00085 0.00084 2.09664 R15 2.10485 -0.00068 -0.00001 -0.00450 -0.00451 2.10034 R16 2.09750 0.00045 0.00001 0.00337 0.00338 2.10088 R17 2.69825 0.00003 0.00000 0.00541 0.00541 2.70366 R18 3.17298 0.00066 0.00000 0.00086 0.00085 3.17384 R19 2.76441 -0.00099 -0.00001 -0.00246 -0.00246 2.76194 A1 2.09321 0.00017 0.00000 -0.00046 -0.00046 2.09275 A2 2.09482 -0.00001 0.00000 -0.00016 -0.00015 2.09467 A3 2.09516 -0.00016 0.00000 0.00061 0.00061 2.09577 A4 2.10763 -0.00101 -0.00001 0.00019 0.00017 2.10781 A5 2.08817 0.00048 0.00001 -0.00130 -0.00131 2.08686 A6 2.08738 0.00053 0.00000 0.00113 0.00112 2.08850 A7 2.08168 0.00058 0.00001 -0.00011 -0.00009 2.08158 A8 2.07692 0.00269 0.00001 -0.00387 -0.00387 2.07305 A9 2.12458 -0.00328 -0.00002 0.00395 0.00392 2.12850 A10 2.08599 0.00141 0.00000 -0.00039 -0.00040 2.08559 A11 2.16071 -0.00633 -0.00001 0.00280 0.00277 2.16348 A12 2.03648 0.00492 0.00002 -0.00244 -0.00244 2.03404 A13 2.10785 -0.00124 0.00000 0.00062 0.00062 2.10847 A14 2.08986 0.00056 0.00000 -0.00003 -0.00004 2.08983 A15 2.08545 0.00068 0.00000 -0.00056 -0.00056 2.08489 A16 2.08997 0.00009 0.00000 0.00018 0.00019 2.09015 A17 2.09676 -0.00010 0.00000 0.00044 0.00043 2.09719 A18 2.09645 0.00002 0.00000 -0.00061 -0.00061 2.09584 A19 1.95312 0.00022 0.00000 -0.00434 -0.00435 1.94878 A20 1.92884 -0.00069 0.00000 -0.00481 -0.00482 1.92403 A21 1.85436 0.00021 0.00000 -0.00040 -0.00042 1.85394 A22 1.93030 0.00143 0.00001 0.00208 0.00207 1.93237 A23 1.94726 0.00186 -0.00002 -0.00337 -0.00340 1.94385 A24 2.02994 -0.00907 0.00001 -0.00563 -0.00563 2.02431 A25 1.91888 -0.00087 -0.00002 -0.01329 -0.01333 1.90555 A26 1.84268 0.00439 0.00000 0.01779 0.01778 1.86046 A27 1.78674 0.00251 0.00002 0.00239 0.00240 1.78914 A28 1.93826 0.00091 0.00003 0.00200 0.00203 1.94030 A29 2.11227 -0.00638 0.00004 -0.01189 -0.01185 2.10042 D1 -0.00263 -0.00010 0.00000 -0.00058 -0.00058 -0.00321 D2 3.14148 -0.00029 -0.00001 -0.00954 -0.00955 3.13193 D3 3.14114 0.00006 0.00000 0.00168 0.00168 -3.14037 D4 0.00206 -0.00013 -0.00001 -0.00728 -0.00728 -0.00523 D5 -0.00547 0.00010 0.00001 0.00228 0.00229 -0.00318 D6 3.14085 0.00012 0.00001 0.00007 0.00008 3.14093 D7 3.13395 -0.00006 0.00001 0.00002 0.00003 3.13398 D8 -0.00292 -0.00004 0.00001 -0.00220 -0.00219 -0.00510 D9 0.00913 -0.00009 -0.00001 -0.00326 -0.00327 0.00585 D10 -3.12911 -0.00034 -0.00001 0.00402 0.00398 -3.12513 D11 -3.13498 0.00010 -0.00001 0.00569 0.00569 -3.12929 D12 0.00996 -0.00015 -0.00001 0.01297 0.01295 0.02292 D13 -0.00751 0.00027 0.00002 0.00536 0.00539 -0.00213 D14 3.13020 -0.00018 0.00004 -0.00437 -0.00433 3.12587 D15 3.13063 0.00054 0.00002 -0.00213 -0.00213 3.12850 D16 -0.01484 0.00009 0.00005 -0.01187 -0.01184 -0.02668 D17 -0.40696 -0.00014 0.00010 -0.03557 -0.03548 -0.44244 D18 1.65588 -0.00019 0.00010 -0.04200 -0.04189 1.61399 D19 2.73807 -0.00041 0.00010 -0.02810 -0.02801 2.71006 D20 -1.48227 -0.00046 0.00010 -0.03453 -0.03442 -1.51669 D21 -0.00050 -0.00028 -0.00001 -0.00373 -0.00374 -0.00424 D22 3.13424 -0.00015 0.00000 0.00164 0.00164 3.13587 D23 -3.13848 0.00017 -0.00003 0.00531 0.00526 -3.13323 D24 -0.00375 0.00030 -0.00003 0.01067 0.01063 0.00688 D25 -2.17811 0.00109 -0.00026 0.05188 0.05163 -2.12648 D26 1.96336 -0.00011 -0.00023 0.06982 0.06958 2.03294 D27 -0.07696 0.00148 -0.00025 0.07312 0.07287 -0.00409 D28 0.95971 0.00064 -0.00024 0.04241 0.04218 1.00189 D29 -1.18201 -0.00056 -0.00021 0.06034 0.06013 -1.12188 D30 3.06085 0.00103 -0.00022 0.06365 0.06342 3.12427 D31 0.00705 0.00009 -0.00001 -0.00011 -0.00012 0.00692 D32 -3.13927 0.00007 -0.00001 0.00210 0.00209 -3.13718 D33 -3.12770 -0.00004 -0.00001 -0.00547 -0.00549 -3.13319 D34 0.00916 -0.00006 -0.00001 -0.00325 -0.00327 0.00589 D35 -0.52767 0.00082 0.00028 -0.08257 -0.08230 -0.60997 D36 1.61981 0.00012 0.00030 -0.06985 -0.06954 1.55026 D37 -2.65507 0.00182 0.00029 -0.07689 -0.07659 -2.73167 D38 -0.97932 -0.00136 -0.00016 0.04191 0.04175 -0.93757 Item Value Threshold Converged? Maximum Force 0.009066 0.000450 NO RMS Force 0.001795 0.000300 NO Maximum Displacement 0.102562 0.001800 NO RMS Displacement 0.031952 0.001200 NO Predicted change in Energy=-1.005454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324240 -2.812305 0.216856 2 6 0 -1.957520 -2.832038 -0.057707 3 6 0 -1.252295 -1.636181 -0.289368 4 6 0 -1.940081 -0.410809 -0.234541 5 6 0 -3.316618 -0.402103 0.047359 6 6 0 -4.007903 -1.592745 0.267925 7 1 0 0.659625 -2.628471 -0.186686 8 1 0 -3.857432 -3.744659 0.395289 9 1 0 -1.429083 -3.783617 -0.087189 10 6 0 0.200424 -1.710229 -0.599198 11 6 0 -1.290147 0.925435 -0.444756 12 1 0 -3.852422 0.545551 0.096098 13 1 0 -5.074814 -1.572560 0.481277 14 16 0 1.100116 -0.240958 0.026278 15 1 0 -1.436265 1.577758 0.443193 16 1 0 -1.696626 1.436672 -1.344405 17 1 0 0.357159 -1.751443 -1.696793 18 8 0 0.115758 0.904007 -0.709176 19 8 0 0.936614 -0.222956 1.478549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394166 0.000000 3 C 2.435669 1.407509 0.000000 4 C 2.808352 2.427740 1.406268 0.000000 5 C 2.416167 2.786175 2.428531 1.405133 0.000000 6 C 1.399046 2.417841 2.811732 2.434201 1.394329 7 H 4.008468 2.628216 2.156530 3.417423 4.563113 8 H 1.088768 2.155864 3.420698 3.897112 3.403853 9 H 2.151164 1.088861 2.164166 3.414479 3.874988 10 C 3.782033 2.491664 1.487236 2.530460 3.807731 11 C 4.306503 3.835856 2.566603 1.500717 2.472067 12 H 3.401288 3.875876 3.416020 2.163561 1.089729 13 H 2.161341 3.405042 3.899948 3.418862 2.156272 14 S 5.120846 4.008726 2.753201 3.056087 4.419723 15 H 4.784176 4.468659 3.301499 2.160452 2.759033 16 H 4.810455 4.466044 3.279171 2.168930 2.818240 17 H 4.282544 3.035132 2.141139 3.035258 4.284790 18 O 5.148018 4.322143 2.915538 2.486059 3.749596 19 O 5.143099 4.188484 3.148659 3.353407 4.491144 6 7 8 9 10 6 C 0.000000 7 H 4.802625 0.000000 8 H 2.160925 4.689176 0.000000 9 H 3.402402 2.388925 2.476122 0.000000 10 C 4.298339 1.106436 4.646946 2.686333 0.000000 11 C 3.772975 4.061829 5.395035 4.724651 3.031894 12 H 2.150816 5.523852 4.300633 4.964661 4.690153 13 H 1.088222 5.868979 2.491471 4.301544 5.386512 14 S 5.289383 2.437130 6.081888 4.354326 1.832873 15 H 4.086090 4.741505 5.847433 5.387551 3.817878 16 H 4.137509 4.839176 5.877229 5.376207 3.749283 17 H 4.789475 1.772311 5.110039 3.148209 1.109495 18 O 4.918645 3.612088 6.214191 4.974658 2.617917 19 O 5.271639 2.938747 6.046380 4.552622 2.659134 11 12 13 14 15 11 C 0.000000 12 H 2.646145 0.000000 13 H 4.628306 2.475682 0.000000 14 S 2.701056 5.015087 6.333241 0.000000 15 H 1.111454 2.650234 4.813003 3.148774 0.000000 16 H 1.111737 2.741642 4.878602 3.537652 1.811961 17 H 3.383325 5.119689 5.855111 2.408842 4.345054 18 O 1.430715 4.064899 5.873040 1.679523 2.047113 19 O 3.158539 5.043474 6.241254 1.461557 3.153583 16 17 18 19 16 H 0.000000 17 H 3.808712 0.000000 18 O 1.992984 2.843426 0.000000 19 O 4.202070 3.571392 2.594223 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 2.914994 -0.874776 -0.144535 2 6 0 1.682550 -1.439184 0.181382 3 6 0 0.538710 -0.632982 0.332221 4 6 0 0.647089 0.756335 0.143428 5 6 0 1.893105 1.314200 -0.189179 6 6 0 3.022066 0.507928 -0.328919 7 1 0 -0.777636 -2.340206 0.389143 8 1 0 3.791692 -1.510099 -0.259346 9 1 0 1.603580 -2.516957 0.314747 10 6 0 -0.749011 -1.279091 0.701258 11 6 0 -0.505603 1.710395 0.258419 12 1 0 1.980479 2.389668 -0.341639 13 1 0 3.982141 0.952936 -0.582787 14 16 0 -2.181279 -0.389932 -0.018066 15 1 0 -0.644442 2.275249 -0.688678 16 1 0 -0.355240 2.428772 1.093454 17 1 0 -0.877744 -1.276557 1.803256 18 8 0 -1.772843 1.127053 0.575849 19 8 0 -2.035378 -0.444659 -1.471292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0836287 0.7540606 0.6313576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6535324931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003952 -0.001712 0.000633 Ang= -0.50 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) = -0.777970770363E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471556 -0.000309339 0.000023466 2 6 0.000079250 -0.000202978 0.000245459 3 6 -0.000873660 0.000293758 0.000217065 4 6 -0.000079559 -0.002068321 -0.000329913 5 6 -0.001011747 -0.000392285 0.000180726 6 6 -0.000197989 0.000498481 -0.000171352 7 1 0.000211737 0.000716921 0.000150656 8 1 -0.000049534 -0.000006244 -0.000034709 9 1 -0.000009791 0.000027176 -0.000164460 10 6 0.001960267 0.001265813 -0.000669880 11 6 0.002438735 0.001741325 0.000152841 12 1 -0.000055811 0.000057224 0.000054616 13 1 -0.000020120 -0.000039643 0.000106220 14 16 -0.002623673 -0.003192634 -0.000144085 15 1 0.000250374 0.000073763 0.000257924 16 1 0.000531470 -0.000047958 -0.000174281 17 1 -0.000261151 -0.000202771 0.000379915 18 8 -0.001469928 0.001118821 -0.000835813 19 8 0.000709575 0.000668889 0.000755607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192634 RMS 0.000900384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009448941 RMS 0.001937652 Search for a local minimum. Step number 57 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 55 54 56 57 DE= -8.02D-05 DEPred=-1.01D-04 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.2134D-01 6.5835D-01 Trust test= 7.98D-01 RLast= 2.19D-01 DXMaxT set to 2.21D-01 ITU= 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.01015 0.01243 0.01913 0.02009 Eigenvalues --- 0.02076 0.02137 0.02154 0.02207 0.02302 Eigenvalues --- 0.02873 0.04858 0.05406 0.07750 0.09707 Eigenvalues --- 0.11076 0.13526 0.15054 0.15643 0.15978 Eigenvalues --- 0.16000 0.16003 0.16236 0.17053 0.21995 Eigenvalues --- 0.22111 0.22622 0.23663 0.24416 0.25679 Eigenvalues --- 0.28537 0.28888 0.32428 0.33633 0.33679 Eigenvalues --- 0.33685 0.33713 0.35908 0.38311 0.40358 Eigenvalues --- 0.41212 0.41738 0.42278 0.45265 0.46683 Eigenvalues --- 0.48454 0.50750 0.60618 0.85597 1.34952 Eigenvalues --- 7.03208 RFO step: Lambda=-1.39342775D-04 EMin= 1.36907844D-03 Quartic linear search produced a step of -0.15167. Iteration 1 RMS(Cart)= 0.01678209 RMS(Int)= 0.00018371 Iteration 2 RMS(Cart)= 0.00028775 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63459 0.00034 -0.00019 0.00042 0.00022 2.63481 R2 2.64381 0.00121 0.00035 -0.00026 0.00009 2.64390 R3 2.05747 0.00002 -0.00001 0.00010 0.00009 2.05757 R4 2.65981 -0.00025 0.00011 -0.00060 -0.00050 2.65931 R5 2.05765 -0.00002 0.00009 -0.00032 -0.00023 2.05742 R6 2.65746 -0.00185 -0.00008 -0.00008 -0.00016 2.65730 R7 2.81047 0.00181 0.00045 -0.00054 -0.00009 2.81038 R8 2.65532 0.00054 0.00030 0.00114 0.00145 2.65676 R9 2.83594 0.00025 0.00126 0.00809 0.00935 2.84530 R10 2.63490 0.00015 -0.00011 0.00044 0.00033 2.63523 R11 2.05929 0.00008 0.00009 0.00007 0.00016 2.05945 R12 2.05644 0.00004 -0.00007 0.00033 0.00026 2.05670 R13 2.09086 -0.00045 -0.00007 0.00027 0.00020 2.09106 R14 2.09664 -0.00041 -0.00013 -0.00038 -0.00050 2.09614 R15 2.10034 0.00022 0.00068 -0.00103 -0.00035 2.09999 R16 2.10088 -0.00008 -0.00051 0.00206 0.00155 2.10243 R17 2.70366 -0.00326 -0.00082 -0.00496 -0.00578 2.69788 R18 3.17384 0.00087 -0.00013 0.00837 0.00824 3.18208 R19 2.76194 0.00068 0.00037 -0.00099 -0.00061 2.76133 A1 2.09275 0.00035 0.00007 -0.00016 -0.00009 2.09265 A2 2.09467 -0.00014 0.00002 -0.00013 -0.00010 2.09456 A3 2.09577 -0.00021 -0.00009 0.00030 0.00020 2.09597 A4 2.10781 -0.00077 -0.00003 -0.00022 -0.00025 2.10756 A5 2.08686 0.00043 0.00020 -0.00031 -0.00011 2.08675 A6 2.08850 0.00035 -0.00017 0.00053 0.00036 2.08886 A7 2.08158 0.00035 0.00001 0.00125 0.00127 2.08285 A8 2.07305 0.00275 0.00059 -0.00240 -0.00181 2.07124 A9 2.12850 -0.00309 -0.00059 0.00111 0.00052 2.12902 A10 2.08559 0.00138 0.00006 -0.00133 -0.00127 2.08432 A11 2.16348 -0.00702 -0.00042 0.00135 0.00093 2.16441 A12 2.03404 0.00563 0.00037 -0.00005 0.00032 2.03436 A13 2.10847 -0.00132 -0.00009 0.00037 0.00028 2.10875 A14 2.08983 0.00069 0.00001 0.00025 0.00025 2.09008 A15 2.08489 0.00063 0.00009 -0.00062 -0.00053 2.08436 A16 2.09015 0.00001 -0.00003 0.00010 0.00007 2.09022 A17 2.09719 -0.00006 -0.00007 0.00016 0.00010 2.09729 A18 2.09584 0.00004 0.00009 -0.00026 -0.00017 2.09567 A19 1.94878 0.00071 0.00066 0.00083 0.00149 1.95027 A20 1.92403 -0.00039 0.00073 -0.00322 -0.00249 1.92154 A21 1.85394 0.00004 0.00006 0.00078 0.00084 1.85478 A22 1.93237 0.00206 -0.00031 0.00116 0.00084 1.93321 A23 1.94385 0.00269 0.00052 0.00059 0.00111 1.94496 A24 2.02431 -0.00945 0.00085 -0.00054 0.00031 2.02462 A25 1.90555 -0.00045 0.00202 -0.00649 -0.00446 1.90109 A26 1.86046 0.00320 -0.00270 0.00675 0.00405 1.86451 A27 1.78914 0.00218 -0.00036 -0.00197 -0.00233 1.78681 A28 1.94030 0.00013 -0.00031 -0.00128 -0.00159 1.93871 A29 2.10042 -0.00790 0.00180 -0.01512 -0.01332 2.08710 D1 -0.00321 -0.00006 0.00009 0.00004 0.00013 -0.00308 D2 3.13193 0.00002 0.00145 0.00025 0.00170 3.13363 D3 -3.14037 -0.00005 -0.00025 -0.00172 -0.00197 3.14084 D4 -0.00523 0.00004 0.00110 -0.00151 -0.00040 -0.00563 D5 -0.00318 0.00000 -0.00035 0.00052 0.00017 -0.00301 D6 3.14093 0.00010 -0.00001 0.00150 0.00149 -3.14077 D7 3.13398 -0.00002 0.00000 0.00227 0.00227 3.13625 D8 -0.00510 0.00008 0.00033 0.00326 0.00359 -0.00152 D9 0.00585 0.00005 0.00050 -0.00091 -0.00041 0.00544 D10 -3.12513 -0.00010 -0.00060 0.00271 0.00211 -3.12302 D11 -3.12929 -0.00004 -0.00086 -0.00111 -0.00198 -3.13127 D12 0.02292 -0.00018 -0.00196 0.00250 0.00054 0.02346 D13 -0.00213 0.00003 -0.00082 0.00122 0.00040 -0.00173 D14 3.12587 -0.00026 0.00066 -0.00203 -0.00138 3.12449 D15 3.12850 0.00022 0.00032 -0.00254 -0.00222 3.12628 D16 -0.02668 -0.00007 0.00180 -0.00579 -0.00400 -0.03068 D17 -0.44244 -0.00040 0.00538 -0.03149 -0.02610 -0.46854 D18 1.61399 -0.00015 0.00635 -0.03207 -0.02572 1.58827 D19 2.71006 -0.00057 0.00425 -0.02777 -0.02352 2.68654 D20 -1.51669 -0.00033 0.00522 -0.02836 -0.02314 -1.53983 D21 -0.00424 -0.00010 0.00057 -0.00068 -0.00011 -0.00435 D22 3.13587 -0.00015 -0.00025 0.00023 -0.00002 3.13586 D23 -3.13323 0.00027 -0.00080 0.00232 0.00153 -3.13170 D24 0.00688 0.00022 -0.00161 0.00324 0.00162 0.00851 D25 -2.12648 0.00173 -0.00783 0.03309 0.02525 -2.10123 D26 2.03294 -0.00097 -0.01055 0.04015 0.02959 2.06253 D27 -0.00409 0.00064 -0.01105 0.04264 0.03159 0.02750 D28 1.00189 0.00142 -0.00640 0.02991 0.02351 1.02540 D29 -1.12188 -0.00128 -0.00912 0.03697 0.02785 -1.09403 D30 3.12427 0.00033 -0.00962 0.03947 0.02985 -3.12906 D31 0.00692 0.00008 0.00002 -0.00019 -0.00017 0.00675 D32 -3.13718 -0.00002 -0.00032 -0.00117 -0.00149 -3.13867 D33 -3.13319 0.00013 0.00083 -0.00110 -0.00027 -3.13346 D34 0.00589 0.00003 0.00050 -0.00208 -0.00159 0.00430 D35 -0.60997 0.00098 0.01248 -0.04536 -0.03288 -0.64285 D36 1.55026 -0.00028 0.01055 -0.03892 -0.02837 1.52190 D37 -2.73167 0.00137 0.01162 -0.04440 -0.03279 -2.76445 D38 -0.93757 -0.00265 -0.00633 0.00668 0.00035 -0.93722 Item Value Threshold Converged? Maximum Force 0.009449 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.061282 0.001800 NO RMS Displacement 0.016870 0.001200 NO Predicted change in Energy=-7.268991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.327674 -2.814876 0.210492 2 6 0 -1.959898 -2.834674 -0.059358 3 6 0 -1.253760 -1.638713 -0.286051 4 6 0 -1.940026 -0.412554 -0.231946 5 6 0 -3.318285 -0.404141 0.045330 6 6 0 -4.010912 -1.595021 0.261457 7 1 0 0.662630 -2.622105 -0.160546 8 1 0 -3.862189 -3.747579 0.383352 9 1 0 -1.432229 -3.786494 -0.090342 10 6 0 0.199293 -1.715279 -0.593467 11 6 0 -1.286203 0.928267 -0.436265 12 1 0 -3.854415 0.543437 0.093857 13 1 0 -5.078416 -1.574481 0.472502 14 16 0 1.098867 -0.237587 0.010347 15 1 0 -1.413660 1.569741 0.462168 16 1 0 -1.708828 1.456377 -1.319595 17 1 0 0.353964 -1.780468 -1.689922 18 8 0 0.110124 0.905027 -0.732810 19 8 0 0.955866 -0.190527 1.463803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394282 0.000000 3 C 2.435371 1.407246 0.000000 4 C 2.809354 2.428342 1.406185 0.000000 5 C 2.416404 2.786335 2.428218 1.405898 0.000000 6 C 1.399091 2.417916 2.811327 2.435210 1.394503 7 H 4.012151 2.633073 2.157629 3.414825 4.561735 8 H 1.088817 2.155946 3.420426 3.898166 3.404213 9 H 2.151105 1.088741 2.164051 3.414876 3.875038 10 C 3.780867 2.490064 1.487189 2.530706 3.807952 11 C 4.312426 3.841307 2.571576 1.505666 2.477216 12 H 3.401371 3.876119 3.416068 2.164475 1.089814 13 H 2.161557 3.405307 3.899682 3.419914 2.156440 14 S 5.126085 4.013198 2.754244 3.053553 4.420429 15 H 4.790789 4.468695 3.298421 2.165259 2.774448 16 H 4.817202 4.479325 3.294675 2.174704 2.813343 17 H 4.270366 3.020603 2.139094 3.042905 4.288447 18 O 5.152276 4.327110 2.920682 2.487970 3.751454 19 O 5.177520 4.220569 3.168861 3.363190 4.508443 6 7 8 9 10 6 C 0.000000 7 H 4.803642 0.000000 8 H 2.161130 4.694305 0.000000 9 H 3.402340 2.397741 2.476006 0.000000 10 C 4.297811 1.106542 4.645434 2.684200 0.000000 11 C 3.778603 4.059447 5.401020 4.729689 3.036403 12 H 2.150717 5.521692 4.300777 4.964798 4.691137 13 H 1.088360 5.870083 2.491889 4.301683 5.386123 14 S 5.292969 2.430110 6.088617 4.360198 1.832321 15 H 4.098990 4.719145 5.854520 5.384688 3.808850 16 H 4.136466 4.858110 5.883720 5.392149 3.771948 17 H 4.784810 1.772744 5.093519 3.126225 1.109228 18 O 4.921559 3.615717 6.218668 4.980159 2.625523 19 O 5.299728 2.938889 6.085528 4.587956 2.670137 11 12 13 14 15 11 C 0.000000 12 H 2.650442 0.000000 13 H 4.633625 2.475303 0.000000 14 S 2.692068 5.015175 6.337168 0.000000 15 H 1.111268 2.673245 4.828734 3.127838 0.000000 16 H 1.112558 2.726693 4.873585 3.538560 1.809601 17 H 3.405737 5.127656 5.850577 2.413768 4.356591 18 O 1.427657 4.065919 5.875515 1.683883 2.047373 19 O 3.144650 5.055122 6.269813 1.461232 3.117125 16 17 18 19 16 H 0.000000 17 H 3.856088 0.000000 18 O 1.989193 2.861364 0.000000 19 O 4.190488 3.582761 2.596272 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 2.923069 -0.868667 -0.144842 2 6 0 1.691094 -1.438799 0.173293 3 6 0 0.544016 -0.637201 0.321595 4 6 0 0.646869 0.753294 0.139114 5 6 0 1.893194 1.316897 -0.185809 6 6 0 3.025834 0.515154 -0.323553 7 1 0 -0.775232 -2.344327 0.347451 8 1 0 3.802968 -1.500283 -0.256019 9 1 0 1.615880 -2.517069 0.303800 10 6 0 -0.741352 -1.291058 0.684958 11 6 0 -0.514042 1.705559 0.250948 12 1 0 1.977949 2.393296 -0.333719 13 1 0 3.985197 0.964673 -0.572715 14 16 0 -2.179187 -0.393466 -0.011001 15 1 0 -0.666081 2.255159 -0.702855 16 1 0 -0.358750 2.441558 1.070689 17 1 0 -0.858843 -1.314133 1.787704 18 8 0 -1.770545 1.122734 0.596955 19 8 0 -2.062976 -0.424546 -1.467273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0877336 0.7514848 0.6292337 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4746613106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002829 -0.001130 -0.000700 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778659955180E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 0.000474330 -0.000290624 -0.000107985 2 6 -0.000360377 -0.000263699 0.000255770 3 6 -0.000766316 0.000782400 0.000095156 4 6 0.000208905 0.000295454 -0.000485187 5 6 -0.000174896 -0.000215532 0.000006316 6 6 -0.000003983 0.000610498 -0.000055568 7 1 -0.000056187 0.000312853 -0.000044738 8 1 -0.000032498 0.000038225 0.000041769 9 1 0.000038797 -0.000011788 -0.000125574 10 6 0.001791960 0.001700024 0.000672266 11 6 -0.000525820 0.000237579 -0.000030842 12 1 0.000068187 0.000030592 0.000026084 13 1 0.000039433 -0.000050473 0.000022252 14 16 -0.000763410 -0.001820800 -0.001740016 15 1 0.000077299 -0.000312929 0.000506144 16 1 0.000237400 -0.000539020 0.000056543 17 1 0.000122243 0.000217589 0.000416967 18 8 -0.000131169 -0.000746434 0.000010916 19 8 -0.000243898 0.000026085 0.000479726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820800 RMS 0.000567746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007884418 RMS 0.001707327 Search for a local minimum. Step number 58 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 51 53 52 55 54 56 57 58 DE= -6.89D-05 DEPred=-7.27D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.7225D-01 3.0929D-01 Trust test= 9.48D-01 RLast= 1.03D-01 DXMaxT set to 3.09D-01 ITU= 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01001 0.01236 0.01917 0.02009 Eigenvalues --- 0.02079 0.02137 0.02159 0.02223 0.02296 Eigenvalues --- 0.02904 0.05071 0.05439 0.07817 0.09442 Eigenvalues --- 0.11083 0.13452 0.15041 0.15786 0.15958 Eigenvalues --- 0.16001 0.16002 0.16493 0.17541 0.21999 Eigenvalues --- 0.22128 0.22888 0.23980 0.25076 0.25825 Eigenvalues --- 0.28436 0.29500 0.32786 0.33628 0.33677 Eigenvalues --- 0.33686 0.33712 0.36180 0.38385 0.40288 Eigenvalues --- 0.41295 0.41751 0.42552 0.45312 0.47328 Eigenvalues --- 0.48482 0.51610 0.65593 0.95380 1.34109 Eigenvalues --- 5.61504 RFO step: Lambda=-6.23386390D-05 EMin= 1.16174222D-03 Quartic linear search produced a step of -0.04165. Iteration 1 RMS(Cart)= 0.01229763 RMS(Int)= 0.00009404 Iteration 2 RMS(Cart)= 0.00018419 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00019 -0.00001 -0.00017 -0.00018 2.63463 R2 2.64390 0.00107 0.00000 0.00025 0.00025 2.64415 R3 2.05757 -0.00001 0.00000 0.00002 0.00001 2.05758 R4 2.65931 -0.00002 0.00002 -0.00003 -0.00001 2.65930 R5 2.05742 0.00003 0.00001 -0.00007 -0.00006 2.05737 R6 2.65730 -0.00269 0.00001 -0.00076 -0.00075 2.65655 R7 2.81038 0.00148 0.00000 0.00110 0.00111 2.81148 R8 2.65676 -0.00056 -0.00006 -0.00022 -0.00028 2.65648 R9 2.84530 -0.00330 -0.00039 0.00023 -0.00016 2.84514 R10 2.63523 -0.00008 -0.00001 -0.00024 -0.00026 2.63497 R11 2.05945 -0.00001 -0.00001 -0.00008 -0.00009 2.05936 R12 2.05670 -0.00004 -0.00001 0.00004 0.00003 2.05673 R13 2.09106 -0.00030 -0.00001 0.00048 0.00047 2.09153 R14 2.09614 -0.00041 0.00002 -0.00063 -0.00061 2.09553 R15 2.09999 0.00022 0.00001 -0.00013 -0.00012 2.09987 R16 2.10243 -0.00039 -0.00006 -0.00092 -0.00098 2.10145 R17 2.69788 -0.00081 0.00024 -0.00118 -0.00093 2.69695 R18 3.18208 0.00007 -0.00034 0.00103 0.00069 3.18276 R19 2.76133 0.00050 0.00003 0.00087 0.00089 2.76222 A1 2.09265 0.00021 0.00000 -0.00004 -0.00004 2.09262 A2 2.09456 -0.00005 0.00000 0.00012 0.00013 2.09469 A3 2.09597 -0.00016 -0.00001 -0.00009 -0.00009 2.09587 A4 2.10756 -0.00088 0.00001 -0.00031 -0.00030 2.10726 A5 2.08675 0.00049 0.00000 0.00008 0.00008 2.08683 A6 2.08886 0.00038 -0.00001 0.00023 0.00021 2.08907 A7 2.08285 0.00019 -0.00005 0.00037 0.00032 2.08317 A8 2.07124 0.00314 0.00008 -0.00152 -0.00144 2.06980 A9 2.12902 -0.00333 -0.00002 0.00114 0.00112 2.13013 A10 2.08432 0.00178 0.00005 0.00004 0.00009 2.08440 A11 2.16441 -0.00680 -0.00004 -0.00045 -0.00049 2.16392 A12 2.03436 0.00502 -0.00001 0.00035 0.00033 2.03469 A13 2.10875 -0.00130 -0.00001 -0.00010 -0.00011 2.10864 A14 2.09008 0.00058 -0.00001 -0.00016 -0.00017 2.08991 A15 2.08436 0.00072 0.00002 0.00026 0.00028 2.08464 A16 2.09022 -0.00001 0.00000 0.00004 0.00004 2.09026 A17 2.09729 -0.00005 0.00000 -0.00016 -0.00016 2.09713 A18 2.09567 0.00006 0.00001 0.00011 0.00012 2.09579 A19 1.95027 0.00011 -0.00006 -0.00228 -0.00235 1.94792 A20 1.92154 0.00036 0.00010 -0.00191 -0.00181 1.91973 A21 1.85478 0.00000 -0.00004 0.00005 0.00001 1.85479 A22 1.93321 0.00064 -0.00004 -0.00160 -0.00163 1.93158 A23 1.94496 0.00256 -0.00005 0.00028 0.00023 1.94519 A24 2.02462 -0.00788 -0.00001 -0.00341 -0.00343 2.02119 A25 1.90109 -0.00004 0.00019 0.00278 0.00297 1.90406 A26 1.86451 0.00376 -0.00017 0.00405 0.00388 1.86839 A27 1.78681 0.00131 0.00010 -0.00160 -0.00150 1.78531 A28 1.93871 -0.00038 0.00007 -0.00251 -0.00244 1.93627 A29 2.08710 -0.00300 0.00055 -0.00407 -0.00352 2.08358 D1 -0.00308 -0.00015 -0.00001 0.00026 0.00025 -0.00283 D2 3.13363 -0.00032 -0.00007 -0.00034 -0.00041 3.13322 D3 3.14084 0.00007 0.00008 0.00149 0.00157 -3.14077 D4 -0.00563 -0.00010 0.00002 0.00089 0.00091 -0.00472 D5 -0.00301 0.00017 -0.00001 0.00128 0.00127 -0.00174 D6 -3.14077 0.00017 -0.00006 0.00143 0.00137 -3.13940 D7 3.13625 -0.00005 -0.00009 0.00005 -0.00005 3.13620 D8 -0.00152 -0.00005 -0.00015 0.00020 0.00005 -0.00147 D9 0.00544 -0.00017 0.00002 -0.00263 -0.00261 0.00283 D10 -3.12302 -0.00080 -0.00009 -0.00193 -0.00202 -3.12504 D11 -3.13127 0.00000 0.00008 -0.00202 -0.00194 -3.13321 D12 0.02346 -0.00063 -0.00002 -0.00133 -0.00136 0.02210 D13 -0.00173 0.00047 -0.00002 0.00343 0.00342 0.00169 D14 3.12449 0.00012 0.00006 -0.00171 -0.00166 3.12284 D15 3.12628 0.00117 0.00009 0.00270 0.00279 3.12907 D16 -0.03068 0.00083 0.00017 -0.00245 -0.00228 -0.03296 D17 -0.46854 0.00023 0.00109 -0.01322 -0.01213 -0.48067 D18 1.58827 0.00054 0.00107 -0.01582 -0.01474 1.57353 D19 2.68654 -0.00045 0.00098 -0.01250 -0.01152 2.67502 D20 -1.53983 -0.00014 0.00096 -0.01510 -0.01413 -1.55396 D21 -0.00435 -0.00045 0.00000 -0.00194 -0.00194 -0.00629 D22 3.13586 -0.00029 0.00000 -0.00175 -0.00175 3.13411 D23 -3.13170 -0.00003 -0.00006 0.00284 0.00277 -3.12892 D24 0.00851 0.00014 -0.00007 0.00303 0.00297 0.01147 D25 -2.10123 0.00222 -0.00105 0.02658 0.02553 -2.07570 D26 2.06253 0.00007 -0.00123 0.02395 0.02272 2.08526 D27 0.02750 0.00186 -0.00132 0.02816 0.02685 0.05435 D28 1.02540 0.00186 -0.00098 0.02157 0.02058 1.04598 D29 -1.09403 -0.00029 -0.00116 0.01894 0.01778 -1.07625 D30 -3.12906 0.00150 -0.00124 0.02315 0.02190 -3.10715 D31 0.00675 0.00013 0.00001 -0.00043 -0.00042 0.00633 D32 -3.13867 0.00012 0.00006 -0.00058 -0.00052 -3.13919 D33 -3.13346 -0.00004 0.00001 -0.00063 -0.00062 -3.13408 D34 0.00430 -0.00004 0.00007 -0.00078 -0.00071 0.00359 D35 -0.64285 0.00254 0.00137 -0.03026 -0.02888 -0.67173 D36 1.52190 0.00088 0.00118 -0.03151 -0.03033 1.49157 D37 -2.76445 0.00282 0.00137 -0.02757 -0.02621 -2.79066 D38 -0.93722 0.00036 -0.00001 0.01277 0.01276 -0.92446 Item Value Threshold Converged? Maximum Force 0.007884 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.038911 0.001800 NO RMS Displacement 0.012373 0.001200 NO Predicted change in Energy=-3.155087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.329320 -2.815416 0.205214 2 6 0 -1.961012 -2.834709 -0.061462 3 6 0 -1.254643 -1.638089 -0.283894 4 6 0 -1.941379 -0.412559 -0.231923 5 6 0 -3.319933 -0.404446 0.043137 6 6 0 -4.012697 -1.595518 0.256885 7 1 0 0.661259 -2.617792 -0.139955 8 1 0 -3.864119 -3.748292 0.376302 9 1 0 -1.433136 -3.786374 -0.092646 10 6 0 0.200173 -1.715644 -0.585502 11 6 0 -1.286111 0.928366 -0.430218 12 1 0 -3.856005 0.543115 0.091575 13 1 0 -5.080459 -1.575420 0.466751 14 16 0 1.100955 -0.235117 -0.005678 15 1 0 -1.397081 1.557479 0.479002 16 1 0 -1.719112 1.467821 -1.300922 17 1 0 0.356652 -1.795236 -1.680421 18 8 0 0.104061 0.899048 -0.751705 19 8 0 0.966154 -0.172871 1.448467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394186 0.000000 3 C 2.435079 1.407243 0.000000 4 C 2.809127 2.428220 1.405785 0.000000 5 C 2.416430 2.786357 2.427807 1.405751 0.000000 6 C 1.399223 2.417923 2.810892 2.434888 1.394367 7 H 4.010351 2.632397 2.156667 3.412511 4.558761 8 H 1.088824 2.155943 3.420260 3.897946 3.404180 9 H 2.151045 1.088711 2.164154 3.414723 3.875032 10 C 3.780483 2.489507 1.487774 2.531658 3.808618 11 C 4.312121 3.840860 2.570816 1.505582 2.477274 12 H 3.401477 3.876096 3.415511 2.164199 1.089768 13 H 2.161592 3.405256 3.899264 3.419680 2.156404 14 S 5.131253 4.017043 2.755826 3.055891 4.424399 15 H 4.788603 4.461102 3.288457 2.163960 2.781454 16 H 4.817400 4.484032 3.301023 2.174394 2.806155 17 H 4.264127 3.012159 2.138050 3.048096 4.292113 18 O 5.147917 4.322257 2.915817 2.484816 3.748948 19 O 5.194211 4.234805 3.174883 3.366736 4.516539 6 7 8 9 10 6 C 0.000000 7 H 4.800873 0.000000 8 H 2.161197 4.692930 0.000000 9 H 3.402375 2.398814 2.476094 0.000000 10 C 4.297943 1.106790 4.644910 2.683007 0.000000 11 C 3.778408 4.056074 5.400716 4.729096 3.037094 12 H 2.150728 5.518207 4.300850 4.964747 4.691802 13 H 1.088377 5.867022 2.491794 4.301652 5.386276 14 S 5.298025 2.426624 6.094282 4.363554 1.827448 15 H 4.102702 4.696036 5.852181 5.374462 3.794433 16 H 4.131747 4.868905 5.884044 5.398914 3.785489 17 H 4.783749 1.772687 5.085219 3.112716 1.108904 18 O 4.918110 3.612875 6.214227 4.974988 2.621731 19 O 5.313450 2.931499 6.104483 4.603154 2.665316 11 12 13 14 15 11 C 0.000000 12 H 2.650480 0.000000 13 H 4.633635 2.475527 0.000000 14 S 2.689241 5.018622 6.342672 0.000000 15 H 1.111205 2.687999 4.835543 3.112635 0.000000 16 H 1.112037 2.713013 4.866686 3.539835 1.811041 17 H 3.417557 5.133648 5.849859 2.406808 4.356534 18 O 1.427163 4.064473 5.872553 1.684246 2.049780 19 O 3.132871 5.060338 6.284301 1.461705 3.085264 16 17 18 19 16 H 0.000000 17 H 3.885918 0.000000 18 O 1.987235 2.861028 0.000000 19 O 4.178715 3.576801 2.594797 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 2.926104 -0.868157 -0.142344 2 6 0 1.693183 -1.439478 0.169511 3 6 0 0.545134 -0.638502 0.313564 4 6 0 0.648441 0.752250 0.136450 5 6 0 1.895429 1.317061 -0.183149 6 6 0 3.028751 0.516124 -0.318576 7 1 0 -0.774547 -2.344272 0.315017 8 1 0 3.806714 -1.499091 -0.251820 9 1 0 1.617906 -2.517989 0.297733 10 6 0 -0.741683 -1.295769 0.667925 11 6 0 -0.514295 1.702797 0.242675 12 1 0 1.979973 2.393781 -0.328478 13 1 0 3.988738 0.966346 -0.564114 14 16 0 -2.181239 -0.392961 -0.004520 15 1 0 -0.674738 2.235351 -0.719313 16 1 0 -0.355822 2.450530 1.050393 17 1 0 -0.856343 -1.335199 1.770181 18 8 0 -1.763106 1.118127 0.610674 19 8 0 -2.076697 -0.410632 -1.462375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0949979 0.7504238 0.6282770 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5089842038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001645 -0.000560 0.000232 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) = -0.779127497211E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389112 -0.000243235 -0.000016199 2 6 -0.000409447 -0.000292841 0.000287831 3 6 -0.000460035 0.000633365 0.000025253 4 6 0.000157841 0.000290382 -0.000157480 5 6 -0.000333310 -0.000186480 -0.000081546 6 6 -0.000064985 0.000466437 -0.000052198 7 1 -0.000002182 0.000217701 -0.000016586 8 1 -0.000036400 0.000040757 -0.000001231 9 1 0.000042236 -0.000019513 -0.000120231 10 6 0.001099282 0.000527937 0.000141448 11 6 -0.000551009 -0.000001469 -0.000055674 12 1 0.000032648 0.000049477 0.000026337 13 1 0.000041825 -0.000049561 0.000005590 14 16 -0.000181306 -0.000864311 -0.000802600 15 1 0.000151283 -0.000161290 0.000409906 16 1 0.000048723 -0.000269922 -0.000023203 17 1 0.000081517 -0.000056975 -0.000046708 18 8 0.000096147 -0.000278727 -0.000013829 19 8 -0.000101940 0.000198267 0.000491120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001099282 RMS 0.000315339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002933794 RMS 0.000634178 Search for a local minimum. Step number 59 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 53 52 55 54 56 57 58 59 DE= -4.68D-05 DEPred=-3.16D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 5.2016D-01 2.4302D-01 Trust test= 1.48D+00 RLast= 8.10D-02 DXMaxT set to 3.09D-01 ITU= 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00983 0.01291 0.01905 0.02006 Eigenvalues --- 0.02077 0.02139 0.02158 0.02238 0.02308 Eigenvalues --- 0.02860 0.04955 0.05425 0.07776 0.09429 Eigenvalues --- 0.10991 0.13212 0.14983 0.15823 0.15888 Eigenvalues --- 0.16001 0.16003 0.16447 0.17519 0.21951 Eigenvalues --- 0.21996 0.22745 0.23830 0.24883 0.25835 Eigenvalues --- 0.28680 0.29797 0.32917 0.33621 0.33680 Eigenvalues --- 0.33687 0.33712 0.36207 0.38403 0.40115 Eigenvalues --- 0.41443 0.41667 0.42422 0.45198 0.47236 Eigenvalues --- 0.48474 0.51575 0.65243 0.97492 1.30518 Eigenvalues --- 5.11913 RFO step: Lambda=-2.84693031D-04 EMin= 5.04150692D-04 Quartic linear search produced a step of 1.80936. Iteration 1 RMS(Cart)= 0.10460064 RMS(Int)= 0.00922681 Iteration 2 RMS(Cart)= 0.02194941 RMS(Int)= 0.00020824 Iteration 3 RMS(Cart)= 0.00026987 RMS(Int)= 0.00003969 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63463 -0.00002 -0.00033 -0.00030 -0.00063 2.63400 R2 2.64415 0.00055 0.00045 0.00038 0.00082 2.64497 R3 2.05758 -0.00002 0.00002 -0.00011 -0.00008 2.05750 R4 2.65930 0.00026 -0.00001 0.00177 0.00177 2.66107 R5 2.05737 0.00004 -0.00010 0.00001 -0.00010 2.05727 R6 2.65655 -0.00092 -0.00137 -0.00082 -0.00218 2.65437 R7 2.81148 0.00110 0.00200 0.00426 0.00627 2.81775 R8 2.65648 -0.00003 -0.00050 0.00134 0.00084 2.65732 R9 2.84514 -0.00146 -0.00029 0.00108 0.00079 2.84593 R10 2.63497 -0.00014 -0.00046 -0.00054 -0.00101 2.63397 R11 2.05936 0.00003 -0.00016 0.00012 -0.00004 2.05932 R12 2.05673 -0.00004 0.00006 -0.00006 0.00000 2.05673 R13 2.09153 -0.00019 0.00085 0.00165 0.00249 2.09402 R14 2.09553 0.00006 -0.00111 0.00168 0.00057 2.09610 R15 2.09987 0.00023 -0.00022 -0.00004 -0.00026 2.09961 R16 2.10145 -0.00013 -0.00178 0.00081 -0.00097 2.10048 R17 2.69695 -0.00009 -0.00169 -0.00128 -0.00298 2.69397 R18 3.18276 0.00014 0.00124 0.01190 0.01314 3.19590 R19 2.76222 0.00051 0.00162 0.00247 0.00409 2.76631 A1 2.09262 0.00012 -0.00006 -0.00013 -0.00020 2.09241 A2 2.09469 -0.00001 0.00023 0.00029 0.00052 2.09521 A3 2.09587 -0.00012 -0.00017 -0.00014 -0.00031 2.09556 A4 2.10726 -0.00030 -0.00054 0.00121 0.00067 2.10794 A5 2.08683 0.00020 0.00015 -0.00079 -0.00065 2.08619 A6 2.08907 0.00010 0.00038 -0.00040 -0.00002 2.08906 A7 2.08317 -0.00005 0.00057 -0.00159 -0.00103 2.08214 A8 2.06980 0.00110 -0.00261 -0.01041 -0.01306 2.05674 A9 2.13013 -0.00105 0.00202 0.01184 0.01381 2.14394 A10 2.08440 0.00073 0.00016 0.00056 0.00070 2.08510 A11 2.16392 -0.00261 -0.00089 0.00322 0.00229 2.16621 A12 2.03469 0.00188 0.00060 -0.00385 -0.00329 2.03140 A13 2.10864 -0.00050 -0.00020 0.00059 0.00040 2.10904 A14 2.08991 0.00020 -0.00031 -0.00050 -0.00081 2.08910 A15 2.08464 0.00030 0.00050 -0.00009 0.00041 2.08504 A16 2.09026 0.00000 0.00007 -0.00060 -0.00053 2.08974 A17 2.09713 -0.00005 -0.00029 0.00007 -0.00021 2.09692 A18 2.09579 0.00005 0.00021 0.00052 0.00074 2.09653 A19 1.94792 0.00011 -0.00425 -0.00672 -0.01104 1.93688 A20 1.91973 0.00013 -0.00327 -0.00656 -0.00989 1.90984 A21 1.85479 -0.00005 0.00001 -0.00157 -0.00169 1.85310 A22 1.93158 0.00031 -0.00295 -0.00677 -0.00967 1.92191 A23 1.94519 0.00077 0.00041 0.00457 0.00494 1.95013 A24 2.02119 -0.00293 -0.00621 -0.01123 -0.01746 2.00372 A25 1.90406 0.00010 0.00537 0.00109 0.00644 1.91050 A26 1.86839 0.00121 0.00703 0.01387 0.02085 1.88925 A27 1.78531 0.00066 -0.00272 -0.00021 -0.00297 1.78234 A28 1.93627 -0.00047 -0.00442 -0.01631 -0.02072 1.91555 A29 2.08358 -0.00118 -0.00636 -0.03244 -0.03881 2.04478 D1 -0.00283 -0.00004 0.00046 0.00387 0.00431 0.00148 D2 3.13322 -0.00002 -0.00075 0.00800 0.00721 3.14042 D3 -3.14077 -0.00001 0.00285 -0.00058 0.00227 -3.13850 D4 -0.00472 0.00000 0.00164 0.00355 0.00517 0.00044 D5 -0.00174 0.00002 0.00230 -0.00157 0.00074 -0.00099 D6 -3.13940 0.00004 0.00248 -0.00205 0.00044 -3.13896 D7 3.13620 -0.00001 -0.00009 0.00288 0.00279 3.13898 D8 -0.00147 0.00001 0.00009 0.00241 0.00249 0.00102 D9 0.00283 -0.00001 -0.00472 -0.00123 -0.00594 -0.00310 D10 -3.12504 -0.00018 -0.00366 0.01240 0.00862 -3.11642 D11 -3.13321 -0.00002 -0.00351 -0.00536 -0.00884 3.14114 D12 0.02210 -0.00020 -0.00245 0.00827 0.00572 0.02782 D13 0.00169 0.00007 0.00619 -0.00367 0.00253 0.00422 D14 3.12284 -0.00003 -0.00300 -0.00822 -0.01121 3.11163 D15 3.12907 0.00027 0.00505 -0.01797 -0.01302 3.11606 D16 -0.03296 0.00017 -0.00413 -0.02252 -0.02676 -0.05972 D17 -0.48067 -0.00002 -0.02195 -0.09701 -0.11902 -0.59969 D18 1.57353 0.00007 -0.02668 -0.10731 -0.13393 1.43959 D19 2.67502 -0.00021 -0.02085 -0.08288 -0.10377 2.57125 D20 -1.55396 -0.00013 -0.02557 -0.09318 -0.11869 -1.67265 D21 -0.00629 -0.00009 -0.00351 0.00600 0.00247 -0.00382 D22 3.13411 -0.00008 -0.00316 0.00475 0.00160 3.13571 D23 -3.12892 0.00006 0.00502 0.01014 0.01511 -3.11382 D24 0.01147 0.00006 0.00537 0.00889 0.01423 0.02571 D25 -2.07570 0.00079 0.04619 0.15893 0.20507 -1.87063 D26 2.08526 -0.00008 0.04111 0.15911 0.20022 2.28548 D27 0.05435 0.00048 0.04858 0.16365 0.21224 0.26660 D28 1.04598 0.00069 0.03725 0.15455 0.19176 1.23774 D29 -1.07625 -0.00019 0.03217 0.15473 0.18691 -0.88933 D30 -3.10715 0.00037 0.03963 0.15926 0.19893 -2.90822 D31 0.00633 0.00004 -0.00077 -0.00338 -0.00414 0.00218 D32 -3.13919 0.00002 -0.00094 -0.00291 -0.00384 3.14015 D33 -3.13408 0.00003 -0.00111 -0.00214 -0.00327 -3.13734 D34 0.00359 0.00001 -0.00129 -0.00166 -0.00297 0.00062 D35 -0.67173 0.00066 -0.05226 -0.17776 -0.22991 -0.90164 D36 1.49157 -0.00001 -0.05487 -0.18349 -0.23846 1.25311 D37 -2.79066 0.00086 -0.04742 -0.17709 -0.22452 -3.01518 D38 -0.92446 -0.00020 0.02308 0.07068 0.09376 -0.83070 Item Value Threshold Converged? Maximum Force 0.002934 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.360888 0.001800 NO RMS Displacement 0.112497 0.001200 NO Predicted change in Energy=-4.892754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.350130 -2.821533 0.165126 2 6 0 -1.975751 -2.842289 -0.066123 3 6 0 -1.258952 -1.645237 -0.256461 4 6 0 -1.944177 -0.419775 -0.215179 5 6 0 -3.330501 -0.409986 0.020181 6 6 0 -4.031764 -1.599822 0.208058 7 1 0 0.652309 -2.597777 0.015432 8 1 0 -3.892113 -3.754087 0.313588 9 1 0 -1.451210 -3.795740 -0.097248 10 6 0 0.203102 -1.745252 -0.531670 11 6 0 -1.281517 0.924019 -0.367288 12 1 0 -3.864910 0.538953 0.058455 13 1 0 -5.104484 -1.578577 0.390769 14 16 0 1.140263 -0.161107 -0.141879 15 1 0 -1.249124 1.447208 0.612353 16 1 0 -1.808541 1.561099 -1.110161 17 1 0 0.362265 -1.951663 -1.609817 18 8 0 0.042232 0.881809 -0.894744 19 8 0 1.077253 0.018103 1.309612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393852 0.000000 3 C 2.436069 1.408177 0.000000 4 C 2.808875 2.427301 1.404633 0.000000 5 C 2.415978 2.785479 2.427692 1.406195 0.000000 6 C 1.399659 2.417868 2.811819 2.435089 1.393835 7 H 4.011482 2.640670 2.152714 3.396853 4.544141 8 H 1.088781 2.155922 3.421366 3.897652 3.403602 9 H 2.150306 1.088660 2.164943 3.413805 3.874126 10 C 3.777481 2.483471 1.491089 2.543200 3.817568 11 C 4.311819 3.841580 2.571744 1.506001 2.475488 12 H 3.401359 3.875208 3.414802 2.164081 1.089745 13 H 2.161854 3.405098 3.900188 3.420166 2.156375 14 S 5.228359 4.111449 2.823473 3.096135 4.480617 15 H 4.778743 4.403192 3.212188 2.157205 2.851661 16 H 4.817708 4.528553 3.363248 2.177900 2.734814 17 H 4.205826 2.939817 2.133967 3.100221 4.320900 18 O 5.132854 4.315991 2.913151 2.470172 3.725741 19 O 5.382852 4.404012 3.267589 3.412590 4.612395 6 7 8 9 10 6 C 0.000000 7 H 4.793074 0.000000 8 H 2.161365 4.698694 0.000000 9 H 3.402136 2.423345 2.475587 0.000000 10 C 4.301446 1.108109 4.639038 2.670201 0.000000 11 C 3.776858 4.035988 5.400323 4.730523 3.058778 12 H 2.150484 5.499653 4.300701 4.963845 4.702613 13 H 1.088376 5.858354 2.491716 4.301208 5.389726 14 S 5.379797 2.490020 6.200142 4.464110 1.881415 15 H 4.146195 4.509286 5.841929 5.294608 3.689113 16 H 4.083116 4.961752 5.883837 5.463460 3.913223 17 H 4.768223 1.772857 5.004793 2.996194 1.109206 18 O 4.896132 3.648031 6.199248 4.974519 2.656907 19 O 5.471121 2.949289 6.317918 4.787251 2.695159 11 12 13 14 15 11 C 0.000000 12 H 2.646404 0.000000 13 H 4.631708 2.476067 0.000000 14 S 2.663330 5.057862 6.425714 0.000000 15 H 1.111068 2.823839 4.905943 2.977367 0.000000 16 H 1.111524 2.576644 4.793077 3.549508 1.814655 17 H 3.537717 5.182210 5.833256 2.442583 4.368860 18 O 1.425588 4.036322 5.847626 1.691199 2.063642 19 O 3.032569 5.124613 6.450390 1.463869 2.817897 16 17 18 19 16 H 0.000000 17 H 4.159513 0.000000 18 O 1.983230 2.939781 0.000000 19 O 4.069883 3.593641 2.583882 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 2.976131 -0.839772 -0.134083 2 6 0 1.743732 -1.440646 0.116846 3 6 0 0.574673 -0.664676 0.235747 4 6 0 0.659585 0.731038 0.102453 5 6 0 1.907578 1.326983 -0.152000 6 6 0 3.059469 0.550902 -0.268720 7 1 0 -0.727463 -2.369359 0.054983 8 1 0 3.872084 -1.451443 -0.226667 9 1 0 1.685416 -2.522891 0.219444 10 6 0 -0.702961 -1.371920 0.537084 11 6 0 -0.523871 1.659776 0.172569 12 1 0 1.976862 2.408990 -0.261562 13 1 0 4.019217 1.024274 -0.467127 14 16 0 -2.228825 -0.382876 0.054122 15 1 0 -0.763785 2.050147 -0.839619 16 1 0 -0.338976 2.510645 0.863452 17 1 0 -0.774918 -1.554545 1.628784 18 8 0 -1.706407 1.081420 0.719756 19 8 0 -2.225251 -0.291407 -1.406882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1501130 0.7303643 0.6119557 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 342.6982701531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.016426 -0.006410 -0.000859 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766623066587E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335890 -0.000091116 -0.000054550 2 6 -0.000751909 -0.000232278 0.000302189 3 6 0.003597628 0.001715578 -0.000589140 4 6 -0.000594155 0.000130485 0.000153444 5 6 -0.000326085 -0.000283985 0.000080177 6 6 -0.000140834 0.000162929 0.000100046 7 1 0.000878456 0.004263809 0.000156466 8 1 -0.000015369 0.000051292 0.000007151 9 1 0.000090326 -0.000001044 0.000044807 10 6 0.006378170 0.011308133 0.001291374 11 6 -0.001384192 -0.000631930 -0.000156072 12 1 -0.000043811 0.000006874 0.000013713 13 1 0.000075710 -0.000050055 -0.000087008 14 16 -0.013078027 -0.017204738 -0.002463989 15 1 0.000309962 0.000627313 0.000319564 16 1 0.000166244 0.000041216 0.000058230 17 1 0.000705988 0.001116381 0.001365516 18 8 0.002810228 -0.001164387 0.000868134 19 8 0.000985778 0.000235524 -0.001410053 ------------------------------------------------------------------- Cartesian Forces: Max 0.017204738 RMS 0.003503497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069047086 RMS 0.014022695 Search for a local minimum. Step number 60 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 53 52 55 54 56 57 58 60 59 DE= 1.25D-03 DEPred=-4.89D-05 R=-2.56D+01 Trust test=-2.56D+01 RLast= 6.85D-01 DXMaxT set to 1.55D-01 ITU= -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80636. Iteration 1 RMS(Cart)= 0.09476061 RMS(Int)= 0.00443339 Iteration 2 RMS(Cart)= 0.00725425 RMS(Int)= 0.00003477 Iteration 3 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63400 0.00389 0.00051 0.00000 0.00051 2.63451 R2 2.64497 0.00624 -0.00066 0.00000 -0.00066 2.64431 R3 2.05750 -0.00004 0.00006 0.00000 0.00006 2.05756 R4 2.66107 -0.00150 -0.00142 0.00000 -0.00142 2.65964 R5 2.05727 0.00004 0.00008 0.00000 0.00008 2.05735 R6 2.65437 -0.01666 0.00175 0.00000 0.00175 2.65613 R7 2.81775 0.00617 -0.00505 0.00000 -0.00505 2.81270 R8 2.65732 -0.00373 -0.00068 0.00000 -0.00068 2.65665 R9 2.84593 -0.02035 -0.00064 0.00000 -0.00064 2.84529 R10 2.63397 0.00192 0.00081 0.00000 0.00081 2.63478 R11 2.05932 0.00003 0.00003 0.00000 0.00003 2.05935 R12 2.05673 -0.00009 0.00000 0.00000 0.00000 2.05673 R13 2.09402 -0.00285 -0.00201 0.00000 -0.00201 2.09201 R14 2.09610 -0.00143 -0.00046 0.00000 -0.00046 2.09564 R15 2.09961 0.00059 0.00021 0.00000 0.00021 2.09982 R16 2.10048 -0.00009 0.00078 0.00000 0.00078 2.10126 R17 2.69397 -0.00697 0.00240 0.00000 0.00240 2.69637 R18 3.19590 0.00089 -0.01059 0.00000 -0.01059 3.18531 R19 2.76631 -0.00141 -0.00330 0.00000 -0.00330 2.76301 A1 2.09241 0.00222 0.00016 0.00000 0.00016 2.09258 A2 2.09521 -0.00107 -0.00042 0.00000 -0.00042 2.09479 A3 2.09556 -0.00115 0.00025 0.00000 0.00025 2.09581 A4 2.10794 -0.00608 -0.00054 0.00000 -0.00054 2.10739 A5 2.08619 0.00311 0.00052 0.00000 0.00052 2.08671 A6 2.08906 0.00297 0.00001 0.00000 0.00001 2.08907 A7 2.08214 0.00030 0.00083 0.00000 0.00083 2.08297 A8 2.05674 0.02605 0.01053 0.00000 0.01054 2.06728 A9 2.14394 -0.02629 -0.01113 0.00000 -0.01113 2.13281 A10 2.08510 0.01410 -0.00056 0.00000 -0.00056 2.08454 A11 2.16621 -0.05762 -0.00185 0.00000 -0.00184 2.16437 A12 2.03140 0.04346 0.00265 0.00000 0.00266 2.03406 A13 2.10904 -0.01051 -0.00032 0.00000 -0.00032 2.10871 A14 2.08910 0.00530 0.00065 0.00000 0.00065 2.08976 A15 2.08504 0.00522 -0.00033 0.00000 -0.00033 2.08472 A16 2.08974 -0.00003 0.00042 0.00000 0.00042 2.09016 A17 2.09692 -0.00003 0.00017 0.00000 0.00017 2.09709 A18 2.09653 0.00006 -0.00060 0.00000 -0.00060 2.09593 A19 1.93688 0.00359 0.00890 0.00000 0.00891 1.94579 A20 1.90984 0.00195 0.00798 0.00000 0.00799 1.91782 A21 1.85310 0.00016 0.00137 0.00000 0.00138 1.85448 A22 1.92191 0.00818 0.00780 0.00000 0.00779 1.92970 A23 1.95013 0.02436 -0.00398 0.00000 -0.00397 1.94615 A24 2.00372 -0.06905 0.01408 0.00000 0.01408 2.01781 A25 1.91050 -0.00437 -0.00519 0.00000 -0.00519 1.90531 A26 1.88925 0.02535 -0.01682 0.00000 -0.01681 1.87244 A27 1.78234 0.01744 0.00240 0.00000 0.00240 1.78474 A28 1.91555 0.00101 0.01671 0.00000 0.01671 1.93226 A29 2.04478 -0.03350 0.03129 0.00000 0.03129 2.07607 D1 0.00148 -0.00067 -0.00347 0.00000 -0.00347 -0.00199 D2 3.14042 -0.00111 -0.00581 0.00000 -0.00580 3.13462 D3 -3.13850 0.00002 -0.00183 0.00000 -0.00183 -3.14033 D4 0.00044 -0.00042 -0.00417 0.00000 -0.00416 -0.00372 D5 -0.00099 0.00036 -0.00060 0.00000 -0.00060 -0.00160 D6 -3.13896 0.00061 -0.00036 0.00000 -0.00036 -3.13932 D7 3.13898 -0.00033 -0.00225 0.00000 -0.00225 3.13674 D8 0.00102 -0.00008 -0.00200 0.00000 -0.00200 -0.00098 D9 -0.00310 -0.00017 0.00479 0.00000 0.00479 0.00168 D10 -3.11642 -0.00211 -0.00695 0.00000 -0.00693 -3.12336 D11 3.14114 0.00026 0.00713 0.00000 0.00712 -3.13492 D12 0.02782 -0.00168 -0.00461 0.00000 -0.00460 0.02322 D13 0.00422 0.00136 -0.00204 0.00000 -0.00204 0.00218 D14 3.11163 0.00021 0.00904 0.00000 0.00904 3.12067 D15 3.11606 0.00431 0.01050 0.00000 0.01051 3.12657 D16 -0.05972 0.00317 0.02157 0.00000 0.02159 -0.03813 D17 -0.59969 -0.00145 0.09597 0.00000 0.09598 -0.50371 D18 1.43959 0.00205 0.10800 0.00000 0.10799 1.54758 D19 2.57125 -0.00397 0.08368 0.00000 0.08369 2.65493 D20 -1.67265 -0.00047 0.09571 0.00000 0.09570 -1.57695 D21 -0.00382 -0.00166 -0.00199 0.00000 -0.00199 -0.00581 D22 3.13571 -0.00125 -0.00129 0.00000 -0.00129 3.13442 D23 -3.11382 0.00131 -0.01218 0.00000 -0.01217 -3.12599 D24 0.02571 0.00172 -0.01148 0.00000 -0.01147 0.01424 D25 -1.87063 0.01405 -0.16536 0.00000 -0.16535 -2.03598 D26 2.28548 -0.00264 -0.16145 0.00000 -0.16145 2.12403 D27 0.26660 0.00364 -0.17114 0.00000 -0.17115 0.09545 D28 1.23774 0.01249 -0.15463 0.00000 -0.15462 1.08312 D29 -0.88933 -0.00420 -0.15072 0.00000 -0.15072 -1.04006 D30 -2.90822 0.00208 -0.16041 0.00000 -0.16042 -3.06864 D31 0.00218 0.00078 0.00334 0.00000 0.00334 0.00552 D32 3.14015 0.00053 0.00310 0.00000 0.00310 -3.13994 D33 -3.13734 0.00037 0.00264 0.00000 0.00264 -3.13471 D34 0.00062 0.00012 0.00239 0.00000 0.00240 0.00302 D35 -0.90164 0.02455 0.18539 0.00000 0.18537 -0.71627 D36 1.25311 0.00642 0.19228 0.00000 0.19230 1.44541 D37 -3.01518 0.01966 0.18104 0.00000 0.18104 -2.83413 D38 -0.83070 -0.00245 -0.07560 0.00000 -0.07560 -0.90630 Item Value Threshold Converged? Maximum Force 0.069047 0.000450 NO RMS Force 0.014023 0.000300 NO Maximum Displacement 0.296860 0.001800 NO RMS Displacement 0.091559 0.001200 NO Predicted change in Energy=-8.348792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.332789 -2.816368 0.198410 2 6 0 -1.963279 -2.835634 -0.061683 3 6 0 -1.255219 -1.638793 -0.278623 4 6 0 -1.942045 -0.413466 -0.229154 5 6 0 -3.322142 -0.405344 0.038506 6 6 0 -4.016203 -1.596304 0.247953 7 1 0 0.660384 -2.613371 -0.109405 8 1 0 -3.868716 -3.749280 0.365672 9 1 0 -1.435784 -3.787510 -0.092512 10 6 0 0.201033 -1.720384 -0.575366 11 6 0 -1.285636 0.928176 -0.419274 12 1 0 -3.858195 0.542339 0.084639 13 1 0 -5.084944 -1.576226 0.452774 14 16 0 1.106958 -0.225269 -0.031256 15 1 0 -1.369225 1.538167 0.505735 16 1 0 -1.738436 1.487023 -1.267252 17 1 0 0.357979 -1.825077 -1.668163 18 8 0 0.094111 0.894022 -0.781289 19 8 0 0.986396 -0.138351 1.423295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394122 0.000000 3 C 2.435270 1.407423 0.000000 4 C 2.809078 2.428043 1.405561 0.000000 5 C 2.416344 2.786189 2.427785 1.405836 0.000000 6 C 1.399308 2.417914 2.811071 2.434927 1.394265 7 H 4.010160 2.633493 2.155915 3.409774 4.556070 8 H 1.088816 2.155939 3.420474 3.897888 3.404069 9 H 2.150902 1.088701 2.164307 3.414548 3.874862 10 C 3.779921 2.488352 1.488416 2.533906 3.810371 11 C 4.312073 3.841007 2.570999 1.505663 2.476932 12 H 3.401456 3.875927 3.415374 2.164177 1.089763 13 H 2.161643 3.405226 3.899443 3.419774 2.156399 14 S 5.145667 4.030048 2.763896 3.061209 4.433308 15 H 4.786649 4.450280 3.274338 2.162650 2.794535 16 H 4.817603 4.493252 3.313852 2.175078 2.791806 17 H 4.253060 2.998373 2.137271 3.058349 4.297866 18 O 5.144944 4.319840 2.913506 2.481997 3.745824 19 O 5.227568 4.263927 3.189465 3.373728 4.533478 6 7 8 9 10 6 C 0.000000 7 H 4.799228 0.000000 8 H 2.161230 4.693478 0.000000 9 H 3.402332 2.402666 2.475996 0.000000 10 C 4.298642 1.107045 4.643795 2.680545 0.000000 11 C 3.778119 4.052847 5.400651 4.729377 3.041286 12 H 2.150681 5.514863 4.300823 4.964579 4.693916 13 H 1.088377 5.865195 2.491779 4.301568 5.386966 14 S 5.310788 2.430755 6.110118 4.377082 1.830881 15 H 4.110700 4.661864 5.850143 5.359586 3.775267 16 H 4.122011 4.889599 5.884165 5.412237 3.811523 17 H 4.780931 1.772733 5.069911 3.090534 1.108963 18 O 4.914849 3.615785 6.211262 4.973101 2.624682 19 O 5.341633 2.929365 6.142433 4.634758 2.667258 11 12 13 14 15 11 C 0.000000 12 H 2.649690 0.000000 13 H 4.633275 2.475632 0.000000 14 S 2.684306 5.025475 6.356023 0.000000 15 H 1.111178 2.713663 4.848589 3.086996 0.000000 16 H 1.111938 2.685780 4.851917 3.543431 1.811744 17 H 3.441162 5.143257 5.846855 2.408281 4.361247 18 O 1.426858 4.061309 5.869212 1.685592 2.052487 19 O 3.113626 5.072021 6.314314 1.462124 3.033410 16 17 18 19 16 H 0.000000 17 H 3.940266 0.000000 18 O 1.986464 2.872224 0.000000 19 O 4.159999 3.577298 2.592712 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 2.934080 -0.864386 -0.140817 2 6 0 1.700499 -1.440243 0.159590 3 6 0 0.549112 -0.642924 0.298985 4 6 0 0.650409 0.748784 0.130196 5 6 0 1.898372 1.318435 -0.177151 6 6 0 3.034526 0.521124 -0.309153 7 1 0 -0.769159 -2.348500 0.265159 8 1 0 3.817072 -1.492503 -0.247178 9 1 0 1.627352 -2.519455 0.282963 10 6 0 -0.736798 -1.308610 0.643485 11 6 0 -0.515546 1.696248 0.229604 12 1 0 1.981175 2.396181 -0.315679 13 1 0 3.995063 0.974901 -0.545837 14 16 0 -2.187720 -0.391672 0.006165 15 1 0 -0.691447 2.202173 -0.743954 16 1 0 -0.350277 2.464935 1.015868 17 1 0 -0.843456 -1.375696 1.745266 18 8 0 -1.752913 1.111381 0.633059 19 8 0 -2.103429 -0.387112 -1.453520 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1053909 0.7473019 0.6256494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4119183944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003110 -0.001150 0.000028 Ang= -0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013291 0.005254 0.000890 Ang= 1.64 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) = -0.779328365189E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372054 -0.000213969 -0.000022526 2 6 -0.000465901 -0.000266960 0.000284852 3 6 0.000024374 0.000690861 -0.000064075 4 6 0.000034541 0.000231756 -0.000133095 5 6 -0.000326771 -0.000201384 -0.000050825 6 6 -0.000067778 0.000406757 -0.000022088 7 1 0.000074788 0.000556118 0.000036352 8 1 -0.000032588 0.000041660 0.000000400 9 1 0.000050675 -0.000017524 -0.000089871 10 6 0.001420121 0.001352255 0.000343797 11 6 -0.000602609 -0.000086903 -0.000069684 12 1 0.000023503 0.000046484 0.000023736 13 1 0.000043838 -0.000049397 -0.000011641 14 16 -0.001261527 -0.002141859 -0.001023996 15 1 0.000174217 -0.000032599 0.000378255 16 1 0.000081382 -0.000210749 -0.000010020 17 1 0.000124697 0.000000851 0.000023519 18 8 0.000321326 -0.000323324 0.000104072 19 8 0.000011658 0.000217926 0.000302838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141859 RMS 0.000494413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008240739 RMS 0.001670451 Search for a local minimum. Step number 61 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 53 55 56 57 58 60 59 61 ITU= 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00954 0.01308 0.01905 0.01996 Eigenvalues --- 0.02078 0.02136 0.02160 0.02213 0.02330 Eigenvalues --- 0.02879 0.05402 0.05770 0.07761 0.10119 Eigenvalues --- 0.10825 0.12709 0.15310 0.15674 0.15966 Eigenvalues --- 0.16001 0.16006 0.16698 0.17368 0.21620 Eigenvalues --- 0.22005 0.22810 0.23751 0.25593 0.26689 Eigenvalues --- 0.28746 0.31045 0.33276 0.33633 0.33686 Eigenvalues --- 0.33708 0.33762 0.36108 0.38595 0.39290 Eigenvalues --- 0.41197 0.41578 0.42270 0.46003 0.48295 Eigenvalues --- 0.48564 0.51343 0.63245 0.97649 1.24805 Eigenvalues --- 4.64613 RFO step: Lambda=-1.58241779D-04 EMin= 6.43550065D-04 Quartic linear search produced a step of 0.00758. Iteration 1 RMS(Cart)= 0.05458314 RMS(Int)= 0.00172652 Iteration 2 RMS(Cart)= 0.00282227 RMS(Int)= 0.00001652 Iteration 3 RMS(Cart)= 0.00000516 RMS(Int)= 0.00001597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 0.00028 0.00000 -0.00121 -0.00121 2.63330 R2 2.64431 0.00095 0.00000 0.00207 0.00207 2.64638 R3 2.05756 -0.00002 0.00000 0.00004 0.00004 2.05760 R4 2.65964 0.00013 0.00000 0.00116 0.00116 2.66080 R5 2.05735 0.00004 0.00000 -0.00037 -0.00037 2.05698 R6 2.65613 -0.00207 0.00000 -0.00316 -0.00316 2.65297 R7 2.81270 0.00140 0.00001 0.00679 0.00680 2.81950 R8 2.65665 -0.00030 0.00000 0.00123 0.00123 2.65788 R9 2.84529 -0.00281 0.00000 0.00223 0.00223 2.84752 R10 2.63478 0.00003 0.00000 -0.00162 -0.00162 2.63316 R11 2.05935 0.00003 0.00000 -0.00014 -0.00014 2.05921 R12 2.05673 -0.00005 0.00000 0.00013 0.00013 2.05686 R13 2.09201 -0.00040 0.00000 0.00121 0.00121 2.09322 R14 2.09564 -0.00001 0.00000 -0.00143 -0.00143 2.09420 R15 2.09982 0.00028 0.00000 -0.00027 -0.00027 2.09956 R16 2.10126 -0.00013 0.00000 -0.00144 -0.00144 2.09982 R17 2.69637 -0.00069 0.00000 -0.00377 -0.00377 2.69260 R18 3.18531 0.00021 0.00002 0.00865 0.00866 3.19397 R19 2.76301 0.00031 0.00001 0.00353 0.00353 2.76655 A1 2.09258 0.00029 0.00000 0.00032 0.00031 2.09289 A2 2.09479 -0.00009 0.00000 0.00104 0.00104 2.09583 A3 2.09581 -0.00019 0.00000 -0.00136 -0.00135 2.09446 A4 2.10739 -0.00072 0.00000 -0.00168 -0.00168 2.10571 A5 2.08671 0.00041 0.00000 0.00114 0.00114 2.08785 A6 2.08907 0.00031 0.00000 0.00055 0.00055 2.08962 A7 2.08297 -0.00006 0.00000 0.00169 0.00168 2.08465 A8 2.06728 0.00300 -0.00002 -0.00728 -0.00731 2.05997 A9 2.13281 -0.00294 0.00002 0.00549 0.00550 2.13831 A10 2.08454 0.00175 0.00000 0.00013 0.00012 2.08466 A11 2.16437 -0.00683 0.00000 -0.00261 -0.00262 2.16175 A12 2.03406 0.00507 0.00000 0.00233 0.00232 2.03638 A13 2.10871 -0.00126 0.00000 -0.00080 -0.00080 2.10791 A14 2.08976 0.00059 0.00000 -0.00076 -0.00076 2.08900 A15 2.08472 0.00067 0.00000 0.00156 0.00156 2.08627 A16 2.09016 0.00000 0.00000 0.00036 0.00036 2.09052 A17 2.09709 -0.00005 0.00000 -0.00144 -0.00144 2.09565 A18 2.09593 0.00005 0.00000 0.00107 0.00107 2.09700 A19 1.94579 0.00040 -0.00002 -0.00782 -0.00787 1.93793 A20 1.91782 0.00025 -0.00001 -0.00725 -0.00729 1.91053 A21 1.85448 -0.00003 0.00000 -0.00081 -0.00088 1.85360 A22 1.92970 0.00108 -0.00001 -0.00693 -0.00692 1.92278 A23 1.94615 0.00261 0.00001 0.00054 0.00052 1.94667 A24 2.01781 -0.00824 -0.00003 -0.01218 -0.01223 2.00558 A25 1.90531 -0.00030 0.00001 0.00924 0.00923 1.91454 A26 1.87244 0.00325 0.00003 0.01268 0.01268 1.88511 A27 1.78474 0.00188 0.00000 -0.00139 -0.00144 1.78331 A28 1.93226 -0.00034 -0.00003 -0.01319 -0.01322 1.91904 A29 2.07607 -0.00401 -0.00006 -0.01978 -0.01984 2.05623 D1 -0.00199 -0.00011 0.00001 0.00326 0.00326 0.00126 D2 3.13462 -0.00015 0.00001 0.00647 0.00647 3.14109 D3 -3.14033 -0.00001 0.00000 0.00258 0.00258 -3.13775 D4 -0.00372 -0.00005 0.00001 0.00579 0.00580 0.00208 D5 -0.00160 0.00006 0.00000 0.00251 0.00251 0.00091 D6 -3.13932 0.00009 0.00000 0.00393 0.00394 -3.13538 D7 3.13674 -0.00004 0.00000 0.00319 0.00319 3.13993 D8 -0.00098 -0.00001 0.00000 0.00461 0.00462 0.00363 D9 0.00168 -0.00002 -0.00001 -0.00775 -0.00775 -0.00607 D10 -3.12336 -0.00041 0.00001 -0.00068 -0.00069 -3.12404 D11 -3.13492 0.00002 -0.00001 -0.01096 -0.01097 3.13729 D12 0.02322 -0.00037 0.00001 -0.00390 -0.00391 0.01932 D13 0.00218 0.00019 0.00000 0.00645 0.00646 0.00864 D14 3.12067 -0.00006 -0.00002 -0.00177 -0.00177 3.11890 D15 3.12657 0.00066 -0.00002 -0.00102 -0.00107 3.12550 D16 -0.03813 0.00041 -0.00004 -0.00924 -0.00930 -0.04742 D17 -0.50371 -0.00013 -0.00017 -0.06554 -0.06574 -0.56945 D18 1.54758 0.00023 -0.00020 -0.07593 -0.07609 1.47149 D19 2.65493 -0.00056 -0.00015 -0.05822 -0.05840 2.59653 D20 -1.57695 -0.00020 -0.00017 -0.06860 -0.06875 -1.64571 D21 -0.00581 -0.00024 0.00000 -0.00077 -0.00077 -0.00658 D22 3.13442 -0.00019 0.00000 -0.00191 -0.00191 3.13251 D23 -3.12599 0.00015 0.00002 0.00691 0.00694 -3.11905 D24 0.01424 0.00020 0.00002 0.00577 0.00580 0.02003 D25 -2.03598 0.00192 0.00030 0.10250 0.10277 -1.93321 D26 2.12403 -0.00023 0.00029 0.09517 0.09548 2.21950 D27 0.09545 0.00100 0.00031 0.10481 0.10513 0.20058 D28 1.08312 0.00164 0.00028 0.09447 0.09473 1.17785 D29 -1.04006 -0.00051 0.00027 0.08714 0.08743 -0.95262 D30 -3.06864 0.00071 0.00029 0.09678 0.09709 -2.97155 D31 0.00552 0.00011 -0.00001 -0.00375 -0.00375 0.00177 D32 -3.13994 0.00008 -0.00001 -0.00518 -0.00519 3.13806 D33 -3.13471 0.00005 0.00000 -0.00262 -0.00261 -3.13732 D34 0.00302 0.00002 0.00000 -0.00405 -0.00405 -0.00103 D35 -0.71627 0.00233 -0.00034 -0.10678 -0.10707 -0.82334 D36 1.44541 0.00057 -0.00035 -0.11437 -0.11477 1.33064 D37 -2.83413 0.00230 -0.00033 -0.09982 -0.10015 -2.93428 D38 -0.90630 -0.00042 0.00014 0.03148 0.03162 -0.87469 Item Value Threshold Converged? Maximum Force 0.008241 0.000450 NO RMS Force 0.001670 0.000300 NO Maximum Displacement 0.167511 0.001800 NO RMS Displacement 0.055715 0.001200 NO Predicted change in Energy=-8.833735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340844 -2.819378 0.176222 2 6 0 -1.968981 -2.837335 -0.067625 3 6 0 -1.259201 -1.637342 -0.264594 4 6 0 -1.946503 -0.413973 -0.221085 5 6 0 -3.330577 -0.407087 0.028914 6 6 0 -4.025509 -1.598742 0.225413 7 1 0 0.656855 -2.590647 -0.020809 8 1 0 -3.879958 -3.752666 0.330793 9 1 0 -1.441419 -3.788743 -0.104396 10 6 0 0.203725 -1.725878 -0.544081 11 6 0 -1.282888 0.928291 -0.389969 12 1 0 -3.866557 0.540692 0.072013 13 1 0 -5.096014 -1.581370 0.421446 14 16 0 1.116393 -0.209761 -0.102615 15 1 0 -1.294323 1.484921 0.571507 16 1 0 -1.780170 1.532828 -1.178609 17 1 0 0.362915 -1.901413 -1.626654 18 8 0 0.063383 0.878078 -0.853932 19 8 0 1.043921 -0.052128 1.351064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393482 0.000000 3 C 2.434085 1.408037 0.000000 4 C 2.808561 2.428321 1.403891 0.000000 5 C 2.416807 2.787359 2.426988 1.406487 0.000000 6 C 1.400406 2.418531 2.809636 2.434195 1.393407 7 H 4.009082 2.637813 2.153947 3.399337 4.546429 8 H 1.088836 2.156015 3.420154 3.897396 3.403800 9 H 2.150867 1.088508 2.165039 3.414352 3.875859 10 C 3.778697 2.486563 1.492013 2.539468 3.815602 11 C 4.312862 3.841167 2.568803 1.506844 2.480267 12 H 3.402544 3.877030 3.414007 2.164232 1.089687 13 H 2.161809 3.405139 3.898066 3.419807 2.156338 14 S 5.172506 4.052765 2.776270 3.071982 4.453289 15 H 4.782414 4.421035 3.232464 2.158550 2.832036 16 H 4.817984 4.513121 3.340181 2.175903 2.761366 17 H 4.220291 2.957069 2.134526 3.085695 4.314602 18 O 5.130415 4.307328 2.902393 2.471747 3.734974 19 O 5.316399 4.341387 3.229183 3.397826 4.583700 6 7 8 9 10 6 C 0.000000 7 H 4.792601 0.000000 8 H 2.161407 4.696443 0.000000 9 H 3.403292 2.417679 2.477329 0.000000 10 C 4.300547 1.107685 4.642170 2.674927 0.000000 11 C 3.779756 4.035071 5.401447 4.728328 3.046043 12 H 2.150808 5.502286 4.301171 4.965523 4.699373 13 H 1.088444 5.857450 2.490289 4.301751 5.388910 14 S 5.336294 2.426208 6.140321 4.399036 1.823860 15 H 4.133779 4.557213 5.846005 5.318835 3.714554 16 H 4.101165 4.927742 5.884204 5.439467 3.867509 17 H 4.772842 1.772056 5.026003 3.022400 1.108205 18 O 4.900884 3.616401 6.196556 4.960388 2.626078 19 O 5.418323 2.911346 6.243358 4.717793 2.664384 11 12 13 14 15 11 C 0.000000 12 H 2.653113 0.000000 13 H 4.636456 2.477259 0.000000 14 S 2.671008 5.042170 6.383569 0.000000 15 H 1.111037 2.785220 4.886462 3.022903 0.000000 16 H 1.111174 2.627052 4.822160 3.547458 1.816933 17 H 3.499325 5.170859 5.839267 2.398356 4.364127 18 O 1.424861 4.051621 5.856181 1.690178 2.059976 19 O 3.066994 5.108836 6.395434 1.463995 2.904757 16 17 18 19 16 H 0.000000 17 H 4.072784 0.000000 18 O 1.983129 2.900411 0.000000 19 O 4.109358 3.570774 2.586260 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 2.951006 -0.858742 -0.132750 2 6 0 1.715143 -1.442759 0.138100 3 6 0 0.557777 -0.650046 0.259254 4 6 0 0.656705 0.742594 0.112031 5 6 0 1.908426 1.321391 -0.164369 6 6 0 3.048800 0.529882 -0.285386 7 1 0 -0.763170 -2.345984 0.123658 8 1 0 3.839488 -1.480892 -0.228104 9 1 0 1.644448 -2.522618 0.255388 10 6 0 -0.730738 -1.333883 0.572620 11 6 0 -0.519346 1.681104 0.193755 12 1 0 1.988374 2.401102 -0.287858 13 1 0 4.011826 0.988201 -0.502723 14 16 0 -2.197490 -0.391036 0.037697 15 1 0 -0.733186 2.115223 -0.806353 16 1 0 -0.339563 2.497555 0.925736 17 1 0 -0.815098 -1.478669 1.668083 18 8 0 -1.721440 1.095509 0.685973 19 8 0 -2.178549 -0.327332 -1.424788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1346616 0.7406170 0.6196776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2874682056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007327 -0.003062 0.000478 Ang= -0.91 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) = -0.779712127392E-01 A.U. after 15 cycles NFock= 14 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 -0.000099500 0.000124385 0.000022036 2 6 -0.000704524 0.000029487 0.000154922 3 6 0.002159997 0.000089885 -0.000661945 4 6 -0.000457397 0.000705897 0.000255270 5 6 0.000123026 0.000001805 -0.000084858 6 6 -0.000055959 -0.000323962 0.000200658 7 1 0.000244047 0.000600084 0.000178883 8 1 0.000019549 0.000034138 -0.000009685 9 1 0.000083941 -0.000046108 0.000129710 10 6 -0.000984546 -0.000022092 0.000316588 11 6 -0.001762139 -0.001199132 -0.000007781 12 1 -0.000027302 0.000037983 -0.000010548 13 1 0.000047025 -0.000010383 -0.000157441 14 16 -0.000702663 -0.000396862 0.000249249 15 1 0.000272836 0.000597699 0.000108281 16 1 -0.000082148 0.000332587 0.000168656 17 1 0.000261710 -0.000317582 -0.000765405 18 8 0.001588707 -0.000315382 0.000367138 19 8 0.000075340 0.000077553 -0.000453727 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159997 RMS 0.000558156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002588729 RMS 0.000556651 Search for a local minimum. Step number 62 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 58 60 59 61 62 DE= -3.84D-05 DEPred=-8.83D-05 R= 4.34D-01 Trust test= 4.34D-01 RLast= 3.36D-01 DXMaxT set to 1.55D-01 ITU= 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00986 0.01326 0.01945 0.01998 Eigenvalues --- 0.02063 0.02135 0.02161 0.02230 0.02321 Eigenvalues --- 0.02695 0.05461 0.05961 0.07868 0.10635 Eigenvalues --- 0.11120 0.13256 0.15331 0.15665 0.15996 Eigenvalues --- 0.16001 0.16034 0.17022 0.17542 0.21845 Eigenvalues --- 0.22009 0.22823 0.23820 0.25587 0.26598 Eigenvalues --- 0.28773 0.31052 0.33205 0.33637 0.33686 Eigenvalues --- 0.33707 0.33771 0.36080 0.38740 0.39391 Eigenvalues --- 0.41542 0.41781 0.42222 0.45765 0.48338 Eigenvalues --- 0.48871 0.51288 0.62901 0.96147 1.25336 Eigenvalues --- 3.10414 RFO step: Lambda=-5.75730391D-05 EMin= 1.15867446D-03 Quartic linear search produced a step of -0.34009. Iteration 1 RMS(Cart)= 0.02295814 RMS(Int)= 0.00026576 Iteration 2 RMS(Cart)= 0.00042416 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63330 0.00012 0.00041 0.00003 0.00044 2.63374 R2 2.64638 -0.00009 -0.00071 -0.00064 -0.00135 2.64504 R3 2.05760 -0.00004 -0.00001 -0.00005 -0.00006 2.05754 R4 2.66080 0.00040 -0.00039 0.00058 0.00019 2.66099 R5 2.05698 0.00008 0.00012 0.00031 0.00043 2.05741 R6 2.65297 0.00016 0.00107 0.00125 0.00232 2.65529 R7 2.81950 -0.00043 -0.00231 -0.00182 -0.00413 2.81536 R8 2.65788 -0.00014 -0.00042 -0.00020 -0.00062 2.65726 R9 2.84752 -0.00112 -0.00076 -0.00126 -0.00202 2.84550 R10 2.63316 0.00017 0.00055 0.00033 0.00088 2.63404 R11 2.05921 0.00005 0.00005 0.00011 0.00016 2.05937 R12 2.05686 -0.00007 -0.00004 -0.00019 -0.00023 2.05663 R13 2.09322 -0.00028 -0.00041 -0.00031 -0.00072 2.09250 R14 2.09420 0.00084 0.00049 0.00195 0.00244 2.09664 R15 2.09956 0.00039 0.00009 0.00089 0.00098 2.10054 R16 2.09982 0.00010 0.00049 -0.00028 0.00021 2.10003 R17 2.69260 0.00088 0.00128 0.00362 0.00490 2.69750 R18 3.19397 -0.00028 -0.00295 -0.00258 -0.00553 3.18845 R19 2.76655 -0.00045 -0.00120 -0.00023 -0.00143 2.76512 A1 2.09289 0.00015 -0.00011 -0.00002 -0.00013 2.09276 A2 2.09583 -0.00007 -0.00035 -0.00018 -0.00053 2.09530 A3 2.09446 -0.00007 0.00046 0.00020 0.00066 2.09512 A4 2.10571 0.00011 0.00057 0.00121 0.00178 2.10749 A5 2.08785 -0.00003 -0.00039 -0.00049 -0.00088 2.08697 A6 2.08962 -0.00008 -0.00019 -0.00072 -0.00091 2.08871 A7 2.08465 -0.00060 -0.00057 -0.00171 -0.00229 2.08236 A8 2.05997 0.00097 0.00248 0.00090 0.00339 2.06336 A9 2.13831 -0.00037 -0.00187 0.00092 -0.00096 2.13736 A10 2.08466 0.00063 -0.00004 0.00052 0.00047 2.08513 A11 2.16175 -0.00207 0.00089 -0.00047 0.00043 2.16218 A12 2.03638 0.00144 -0.00079 -0.00012 -0.00091 2.03547 A13 2.10791 -0.00026 0.00027 0.00042 0.00069 2.10860 A14 2.08900 0.00013 0.00026 -0.00011 0.00015 2.08914 A15 2.08627 0.00013 -0.00053 -0.00031 -0.00084 2.08544 A16 2.09052 -0.00002 -0.00012 -0.00038 -0.00051 2.09001 A17 2.09565 0.00001 0.00049 0.00035 0.00084 2.09649 A18 2.09700 0.00001 -0.00037 0.00004 -0.00033 2.09668 A19 1.93793 0.00057 0.00268 0.00174 0.00441 1.94234 A20 1.91053 0.00027 0.00248 0.00232 0.00480 1.91533 A21 1.85360 -0.00008 0.00030 -0.00086 -0.00056 1.85304 A22 1.92278 0.00086 0.00235 0.00468 0.00703 1.92980 A23 1.94667 0.00094 -0.00018 0.00050 0.00033 1.94700 A24 2.00558 -0.00259 0.00416 -0.00061 0.00355 2.00913 A25 1.91454 -0.00049 -0.00314 -0.00201 -0.00516 1.90939 A26 1.88511 0.00031 -0.00431 -0.00248 -0.00679 1.87832 A27 1.78331 0.00096 0.00049 -0.00072 -0.00022 1.78309 A28 1.91904 -0.00015 0.00450 -0.00179 0.00271 1.92174 A29 2.05623 -0.00140 0.00675 -0.00094 0.00580 2.06203 D1 0.00126 -0.00004 -0.00111 -0.00125 -0.00236 -0.00110 D2 3.14109 0.00002 -0.00220 -0.00248 -0.00468 3.13641 D3 -3.13775 -0.00008 -0.00088 -0.00088 -0.00176 -3.13951 D4 0.00208 -0.00002 -0.00197 -0.00211 -0.00408 -0.00200 D5 0.00091 -0.00010 -0.00085 -0.00268 -0.00353 -0.00262 D6 -3.13538 -0.00008 -0.00134 -0.00362 -0.00496 -3.14034 D7 3.13993 -0.00005 -0.00108 -0.00305 -0.00413 3.13579 D8 0.00363 -0.00004 -0.00157 -0.00399 -0.00556 -0.00193 D9 -0.00607 0.00021 0.00264 0.00554 0.00817 0.00210 D10 -3.12404 0.00015 0.00023 0.00035 0.00058 -3.12346 D11 3.13729 0.00015 0.00373 0.00676 0.01049 -3.13541 D12 0.01932 0.00009 0.00133 0.00157 0.00290 0.02222 D13 0.00864 -0.00024 -0.00220 -0.00585 -0.00804 0.00060 D14 3.11890 -0.00034 0.00060 -0.00867 -0.00807 3.11083 D15 3.12550 -0.00016 0.00036 -0.00042 -0.00005 3.12545 D16 -0.04742 -0.00026 0.00316 -0.00324 -0.00009 -0.04751 D17 -0.56945 -0.00053 0.02236 0.00003 0.02239 -0.54707 D18 1.47149 -0.00012 0.02588 0.00141 0.02729 1.49878 D19 2.59653 -0.00058 0.01986 -0.00529 0.01456 2.61110 D20 -1.64571 -0.00018 0.02338 -0.00391 0.01947 -1.62624 D21 -0.00658 0.00011 0.00026 0.00197 0.00223 -0.00434 D22 3.13251 0.00005 0.00065 0.00230 0.00296 3.13547 D23 -3.11905 0.00026 -0.00236 0.00460 0.00224 -3.11681 D24 0.02003 0.00020 -0.00197 0.00494 0.00296 0.02300 D25 -1.93321 0.00046 -0.03495 -0.00301 -0.03796 -1.97117 D26 2.21950 -0.00016 -0.03247 -0.00405 -0.03652 2.18298 D27 0.20058 -0.00035 -0.03575 -0.00308 -0.03883 0.16175 D28 1.17785 0.00035 -0.03222 -0.00576 -0.03797 1.13988 D29 -0.95262 -0.00027 -0.02973 -0.00680 -0.03653 -0.98916 D30 -2.97155 -0.00046 -0.03302 -0.00582 -0.03884 -3.01039 D31 0.00177 0.00006 0.00128 0.00232 0.00360 0.00537 D32 3.13806 0.00004 0.00177 0.00327 0.00503 -3.14010 D33 -3.13732 0.00012 0.00089 0.00198 0.00288 -3.13445 D34 -0.00103 0.00010 0.00138 0.00293 0.00431 0.00328 D35 -0.82334 0.00067 0.03641 0.01148 0.04789 -0.77545 D36 1.33064 0.00023 0.03903 0.01524 0.05427 1.38491 D37 -2.93428 0.00025 0.03406 0.01167 0.04574 -2.88855 D38 -0.87469 -0.00032 -0.01075 -0.01035 -0.02111 -0.89579 Item Value Threshold Converged? Maximum Force 0.002589 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.084428 0.001800 NO RMS Displacement 0.022752 0.001200 NO Predicted change in Energy=-3.328821D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336211 -2.817419 0.187183 2 6 0 -1.965324 -2.834637 -0.063450 3 6 0 -1.256769 -1.636086 -0.273853 4 6 0 -1.945716 -0.412371 -0.226647 5 6 0 -3.328210 -0.406300 0.030183 6 6 0 -4.022035 -1.598115 0.232849 7 1 0 0.661581 -2.592686 -0.053851 8 1 0 -3.872467 -3.750881 0.350185 9 1 0 -1.436363 -3.785782 -0.092967 10 6 0 0.202734 -1.721513 -0.560445 11 6 0 -1.285387 0.929950 -0.398384 12 1 0 -3.865200 0.541001 0.073319 13 1 0 -5.092307 -1.580549 0.429447 14 16 0 1.105859 -0.225915 -0.078041 15 1 0 -1.323904 1.508337 0.550057 16 1 0 -1.763779 1.519454 -1.209915 17 1 0 0.362761 -1.876506 -1.647344 18 8 0 0.076978 0.885172 -0.822161 19 8 0 1.018006 -0.096805 1.376838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393716 0.000000 3 C 2.435608 1.408136 0.000000 4 C 2.808735 2.427837 1.405118 0.000000 5 C 2.416238 2.786224 2.428102 1.406161 0.000000 6 C 1.399694 2.418024 2.811563 2.434794 1.393875 7 H 4.011352 2.638042 2.154890 3.403180 4.550360 8 H 1.088803 2.155874 3.421062 3.897532 3.403651 9 H 2.150729 1.088736 2.164756 3.414266 3.874938 10 C 3.779430 2.487273 1.489826 2.537935 3.813947 11 C 4.311791 3.840132 2.569215 1.505773 2.478378 12 H 3.401732 3.875973 3.415281 2.164097 1.089770 13 H 2.161576 3.404953 3.899880 3.419961 2.156457 14 S 5.149585 4.029616 2.758429 3.060876 4.439056 15 H 4.784687 4.432746 3.251266 2.163109 2.820168 16 H 4.820051 4.507007 3.330270 2.175284 2.773773 17 H 4.234761 2.974343 2.137091 3.080769 4.312641 18 O 5.135934 4.310873 2.904525 2.475792 3.740280 19 O 5.270316 4.297722 3.204491 3.384435 4.560577 6 7 8 9 10 6 C 0.000000 7 H 4.796627 0.000000 8 H 2.161144 4.697048 0.000000 9 H 3.402608 2.413789 2.476329 0.000000 10 C 4.300374 1.107303 4.642720 2.677010 0.000000 11 C 3.778730 4.039598 5.400326 4.728022 3.044836 12 H 2.150782 5.507078 4.300809 4.964670 4.697735 13 H 1.088321 5.862186 2.490910 4.301383 5.388619 14 S 5.317412 2.408230 6.114940 4.374445 1.812501 15 H 4.126812 4.596221 5.847607 5.334212 3.741092 16 H 4.111024 4.912082 5.887012 5.431418 3.846148 17 H 4.779023 1.772407 5.043864 3.049307 1.109496 18 O 4.907307 3.609371 6.202057 4.963843 2.622808 19 O 5.381882 2.898850 6.190559 4.668277 2.656579 11 12 13 14 15 11 C 0.000000 12 H 2.651268 0.000000 13 H 4.634711 2.476609 0.000000 14 S 2.675201 5.032146 6.364733 0.000000 15 H 1.111556 2.760653 4.874077 3.050555 0.000000 16 H 1.111286 2.649534 4.834937 3.544330 1.814143 17 H 3.486042 5.165334 5.844520 2.395695 4.373851 18 O 1.427456 4.057229 5.862406 1.687254 2.057616 19 O 3.084033 5.094277 6.358850 1.463236 2.957125 16 17 18 19 16 H 0.000000 17 H 4.030640 0.000000 18 O 1.985208 2.896458 0.000000 19 O 4.128185 3.569644 2.585616 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 2.939565 -0.864376 -0.136505 2 6 0 1.702968 -1.442114 0.145437 3 6 0 0.549520 -0.645369 0.278108 4 6 0 0.653469 0.747026 0.120670 5 6 0 1.905388 1.319145 -0.166846 6 6 0 3.042542 0.522837 -0.291998 7 1 0 -0.777273 -2.340293 0.176109 8 1 0 3.823783 -1.491450 -0.238620 9 1 0 1.628174 -2.522165 0.260510 10 6 0 -0.738741 -1.319386 0.603173 11 6 0 -0.516956 1.690822 0.202567 12 1 0 1.989256 2.398054 -0.295377 13 1 0 4.006231 0.977531 -0.513356 14 16 0 -2.185771 -0.392637 0.026631 15 1 0 -0.715934 2.153148 -0.788503 16 1 0 -0.344866 2.490332 0.954979 17 1 0 -0.831473 -1.440447 1.702139 18 8 0 -1.736320 1.105658 0.659034 19 8 0 -2.142692 -0.354913 -1.435484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1227734 0.7457092 0.6234058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4823610883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003622 0.001543 0.000148 Ang= 0.45 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) = -0.779391039745E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172653 -0.000108214 0.000001249 2 6 -0.000221897 -0.000005203 0.000016560 3 6 -0.000408526 -0.000092751 0.000017365 4 6 0.000000446 0.000212645 0.000354223 5 6 -0.000104303 -0.000113825 -0.000143518 6 6 -0.000023991 0.000177186 -0.000022521 7 1 -0.000100232 -0.000695495 0.000042967 8 1 -0.000012802 0.000007218 -0.000012541 9 1 0.000027936 -0.000002396 -0.000054691 10 6 -0.001613277 -0.002482307 -0.000668150 11 6 -0.000212691 -0.000208677 -0.000640798 12 1 0.000011712 0.000037477 0.000024342 13 1 0.000007812 -0.000008699 -0.000001617 14 16 0.003110285 0.003537506 0.000497726 15 1 0.000155233 -0.000100959 0.000061624 16 1 -0.000091479 0.000148321 0.000040029 17 1 -0.000029901 -0.000191301 -0.000332789 18 8 -0.000514959 -0.000161955 0.000354613 19 8 -0.000152020 0.000051428 0.000465929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537506 RMS 0.000772790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014610999 RMS 0.002922627 Search for a local minimum. Step number 63 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 58 60 59 61 63 62 DE= 3.21D-05 DEPred=-3.33D-05 R=-9.65D-01 Trust test=-9.65D-01 RLast= 1.38D-01 DXMaxT set to 7.73D-02 ITU= -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67899. Iteration 1 RMS(Cart)= 0.01529988 RMS(Int)= 0.00012277 Iteration 2 RMS(Cart)= 0.00020023 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63374 -0.00092 -0.00030 0.00000 -0.00030 2.63344 R2 2.64504 -0.00111 0.00091 0.00000 0.00091 2.64595 R3 2.05754 0.00000 0.00004 0.00000 0.00004 2.05758 R4 2.66099 0.00044 -0.00013 0.00000 -0.00013 2.66086 R5 2.05741 0.00002 -0.00029 0.00000 -0.00029 2.05712 R6 2.65529 0.00318 -0.00157 0.00000 -0.00157 2.65371 R7 2.81536 -0.00133 0.00281 0.00000 0.00281 2.81817 R8 2.65726 0.00083 0.00042 0.00000 0.00042 2.65768 R9 2.84550 0.00383 0.00137 0.00000 0.00137 2.84687 R10 2.63404 -0.00049 -0.00060 0.00000 -0.00060 2.63344 R11 2.05937 0.00003 -0.00011 0.00000 -0.00011 2.05926 R12 2.05663 -0.00001 0.00016 0.00000 0.00016 2.05679 R13 2.09250 0.00053 0.00049 0.00000 0.00049 2.09299 R14 2.09664 0.00035 -0.00166 0.00000 -0.00166 2.09499 R15 2.10054 -0.00001 -0.00067 0.00000 -0.00067 2.09987 R16 2.10003 0.00009 -0.00014 0.00000 -0.00014 2.09988 R17 2.69750 0.00183 -0.00333 0.00000 -0.00333 2.69417 R18 3.18845 -0.00013 0.00375 0.00000 0.00375 3.19220 R19 2.76512 0.00048 0.00097 0.00000 0.00097 2.76609 A1 2.09276 -0.00043 0.00009 0.00000 0.00009 2.09285 A2 2.09530 0.00023 0.00036 0.00000 0.00036 2.09566 A3 2.09512 0.00020 -0.00045 0.00000 -0.00045 2.09467 A4 2.10749 0.00125 -0.00121 0.00000 -0.00121 2.10628 A5 2.08697 -0.00059 0.00060 0.00000 0.00059 2.08757 A6 2.08871 -0.00066 0.00062 0.00000 0.00062 2.08933 A7 2.08236 -0.00014 0.00156 0.00000 0.00156 2.08391 A8 2.06336 -0.00504 -0.00230 0.00000 -0.00230 2.06106 A9 2.13736 0.00517 0.00065 0.00000 0.00065 2.13801 A10 2.08513 -0.00273 -0.00032 0.00000 -0.00032 2.08481 A11 2.16218 0.01121 -0.00029 0.00000 -0.00029 2.16189 A12 2.03547 -0.00847 0.00061 0.00000 0.00061 2.03609 A13 2.10860 0.00207 -0.00047 0.00000 -0.00047 2.10813 A14 2.08914 -0.00106 -0.00010 0.00000 -0.00010 2.08904 A15 2.08544 -0.00101 0.00057 0.00000 0.00057 2.08601 A16 2.09001 -0.00001 0.00034 0.00000 0.00035 2.09036 A17 2.09649 0.00000 -0.00057 0.00000 -0.00057 2.09592 A18 2.09668 0.00002 0.00022 0.00000 0.00022 2.09690 A19 1.94234 -0.00059 -0.00300 0.00000 -0.00299 1.93935 A20 1.91533 -0.00017 -0.00326 0.00000 -0.00326 1.91207 A21 1.85304 -0.00002 0.00038 0.00000 0.00039 1.85343 A22 1.92980 -0.00176 -0.00477 0.00000 -0.00477 1.92503 A23 1.94700 -0.00494 -0.00023 0.00000 -0.00023 1.94678 A24 2.00913 0.01461 -0.00241 0.00000 -0.00241 2.00672 A25 1.90939 0.00090 0.00350 0.00000 0.00350 1.91289 A26 1.87832 -0.00589 0.00461 0.00000 0.00461 1.88294 A27 1.78309 -0.00334 0.00015 0.00000 0.00015 1.78324 A28 1.92174 -0.00025 -0.00184 0.00000 -0.00184 1.91991 A29 2.06203 0.00878 -0.00394 0.00000 -0.00394 2.05809 D1 -0.00110 0.00018 0.00160 0.00000 0.00161 0.00051 D2 3.13641 0.00036 0.00318 0.00000 0.00318 3.13959 D3 -3.13951 -0.00004 0.00120 0.00000 0.00120 -3.13831 D4 -0.00200 0.00014 0.00277 0.00000 0.00277 0.00077 D5 -0.00262 -0.00012 0.00240 0.00000 0.00240 -0.00022 D6 -3.14034 -0.00018 0.00337 0.00000 0.00337 -3.13698 D7 3.13579 0.00009 0.00281 0.00000 0.00281 3.13860 D8 -0.00193 0.00004 0.00378 0.00000 0.00378 0.00185 D9 0.00210 0.00009 -0.00555 0.00000 -0.00555 -0.00345 D10 -3.12346 0.00068 -0.00040 0.00000 -0.00039 -3.12386 D11 -3.13541 -0.00009 -0.00712 0.00000 -0.00712 3.14065 D12 0.02222 0.00050 -0.00197 0.00000 -0.00197 0.02025 D13 0.00060 -0.00042 0.00546 0.00000 0.00546 0.00606 D14 3.11083 0.00000 0.00548 0.00000 0.00548 3.11631 D15 3.12545 -0.00113 0.00004 0.00000 0.00004 3.12549 D16 -0.04751 -0.00071 0.00006 0.00000 0.00006 -0.04745 D17 -0.54707 0.00003 -0.01520 0.00000 -0.01520 -0.56227 D18 1.49878 -0.00046 -0.01853 0.00000 -0.01854 1.48025 D19 2.61110 0.00069 -0.00989 0.00000 -0.00989 2.60121 D20 -1.62624 0.00020 -0.01322 0.00000 -0.01322 -1.63946 D21 -0.00434 0.00047 -0.00152 0.00000 -0.00152 -0.00586 D22 3.13547 0.00032 -0.00201 0.00000 -0.00201 3.13346 D23 -3.11681 -0.00026 -0.00152 0.00000 -0.00152 -3.11833 D24 0.02300 -0.00041 -0.00201 0.00000 -0.00201 0.02099 D25 -1.97117 -0.00308 0.02578 0.00000 0.02578 -1.94539 D26 2.18298 0.00040 0.02480 0.00000 0.02480 2.20778 D27 0.16175 -0.00150 0.02637 0.00000 0.02637 0.18811 D28 1.13988 -0.00259 0.02578 0.00000 0.02578 1.16566 D29 -0.98916 0.00089 0.02481 0.00000 0.02481 -0.96435 D30 -3.01039 -0.00101 0.02637 0.00000 0.02637 -2.98402 D31 0.00537 -0.00020 -0.00244 0.00000 -0.00244 0.00292 D32 -3.14010 -0.00014 -0.00342 0.00000 -0.00342 3.13967 D33 -3.13445 -0.00005 -0.00195 0.00000 -0.00195 -3.13640 D34 0.00328 0.00001 -0.00293 0.00000 -0.00293 0.00035 D35 -0.77545 -0.00486 -0.03251 0.00000 -0.03252 -0.80797 D36 1.38491 -0.00156 -0.03685 0.00000 -0.03685 1.34807 D37 -2.88855 -0.00434 -0.03105 0.00000 -0.03106 -2.91960 D38 -0.89579 0.00022 0.01433 0.00000 0.01433 -0.88146 Item Value Threshold Converged? Maximum Force 0.014611 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.057114 0.001800 NO RMS Displacement 0.015401 0.001200 NO Predicted change in Energy=-5.115024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339336 -2.818745 0.179763 2 6 0 -1.967785 -2.836451 -0.066283 3 6 0 -1.258401 -1.636905 -0.267584 4 6 0 -1.946250 -0.413434 -0.222889 5 6 0 -3.329817 -0.406826 0.029324 6 6 0 -4.024381 -1.598539 0.227823 7 1 0 0.658427 -2.591270 -0.031444 8 1 0 -3.877527 -3.752098 0.337056 9 1 0 -1.439774 -3.787779 -0.100727 10 6 0 0.203427 -1.724426 -0.549373 11 6 0 -1.283709 0.928856 -0.392711 12 1 0 -3.866131 0.540794 0.072435 13 1 0 -5.094808 -1.581113 0.424052 14 16 0 1.112922 -0.215170 -0.094635 15 1 0 -1.303856 1.492530 0.564701 16 1 0 -1.775022 1.528581 -1.188783 17 1 0 0.362880 -1.893380 -1.633378 18 8 0 0.067857 0.880303 -0.843839 19 8 0 1.035533 -0.066582 1.359498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393558 0.000000 3 C 2.434574 1.408069 0.000000 4 C 2.808618 2.428168 1.404285 0.000000 5 C 2.416625 2.786996 2.427347 1.406383 0.000000 6 C 1.400178 2.418369 2.810257 2.434388 1.393558 7 H 4.009796 2.637863 2.154253 3.400583 4.547700 8 H 1.088825 2.155970 3.420446 3.897441 3.403753 9 H 2.150823 1.088581 2.164948 3.414330 3.875568 10 C 3.778934 2.486793 1.491311 2.538977 3.815072 11 C 4.312521 3.840840 2.568935 1.506500 2.479660 12 H 3.402284 3.876692 3.414417 2.164188 1.089713 13 H 2.161734 3.405081 3.898653 3.419858 2.156376 14 S 5.164929 4.045080 2.770273 3.068272 4.448598 15 H 4.783142 4.424818 3.238538 2.160016 2.828197 16 H 4.818634 4.511171 3.337035 2.175705 2.765315 17 H 4.224948 2.962629 2.135352 3.084121 4.313981 18 O 5.132219 4.308444 2.902992 2.473046 3.736750 19 O 5.301476 4.327233 3.221093 3.393417 4.576177 6 7 8 9 10 6 C 0.000000 7 H 4.793895 0.000000 8 H 2.161323 4.696615 0.000000 9 H 3.403074 2.416379 2.477007 0.000000 10 C 4.300493 1.107562 4.642348 2.675598 0.000000 11 C 3.779427 4.036545 5.401091 4.728241 3.045656 12 H 2.150799 5.503839 4.301056 4.965254 4.698848 13 H 1.088405 5.858977 2.490486 4.301633 5.388822 14 S 5.330063 2.420001 6.131948 4.390880 1.819840 15 H 4.131519 4.569832 5.846514 5.323809 3.723153 16 H 4.104298 4.922832 5.885090 5.436906 3.860720 17 H 4.774836 1.772171 5.031749 3.031061 1.108619 18 O 4.903012 3.613942 6.198363 4.961467 2.624824 19 O 5.406506 2.907056 6.226281 4.701778 2.661697 11 12 13 14 15 11 C 0.000000 12 H 2.652519 0.000000 13 H 4.635895 2.477049 0.000000 14 S 2.672356 5.038885 6.377362 0.000000 15 H 1.111204 2.777297 4.882456 3.031795 0.000000 16 H 1.111210 2.634223 4.826221 3.546555 1.816040 17 H 3.495071 5.169095 5.840967 2.397223 4.367373 18 O 1.425694 4.053527 5.858261 1.689239 2.059224 19 O 3.072461 5.104091 6.383568 1.463751 2.921519 16 17 18 19 16 H 0.000000 17 H 4.059323 0.000000 18 O 1.983798 2.898918 0.000000 19 O 4.115519 3.570288 2.586054 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 2.947260 -0.860626 -0.133975 2 6 0 1.711131 -1.442578 0.140469 3 6 0 0.555041 -0.648525 0.265341 4 6 0 0.655650 0.744041 0.114828 5 6 0 1.907465 1.320641 -0.165175 6 6 0 3.046773 0.527542 -0.287540 7 1 0 -0.767883 -2.344140 0.140559 8 1 0 3.834355 -1.484395 -0.231518 9 1 0 1.639087 -2.522498 0.257056 10 6 0 -0.733431 -1.329155 0.582501 11 6 0 -0.518552 1.684307 0.196632 12 1 0 1.988720 2.400094 -0.290291 13 1 0 4.010029 0.984656 -0.506193 14 16 0 -2.193581 -0.391589 0.034094 15 1 0 -0.727639 2.127531 -0.800668 16 1 0 -0.341124 2.495350 0.935223 17 1 0 -0.820482 -1.466327 1.679152 18 8 0 -1.726275 1.098796 0.677450 19 8 0 -2.166948 -0.336137 -1.428364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1308124 0.7422864 0.6209018 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3529378553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001162 0.000498 0.000056 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002460 -0.001045 -0.000092 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) = -0.779828132565E-01 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 -0.000012623 0.000050067 0.000015367 2 6 -0.000548557 0.000019541 0.000110524 3 6 0.001321497 0.000022868 -0.000443520 4 6 -0.000307479 0.000545225 0.000285326 5 6 0.000050649 -0.000035294 -0.000103922 6 6 -0.000044452 -0.000163164 0.000129528 7 1 0.000127310 0.000161074 0.000138822 8 1 0.000009126 0.000025407 -0.000010602 9 1 0.000066065 -0.000031735 0.000070535 10 6 -0.001227786 -0.000883149 0.000014032 11 6 -0.001258939 -0.000881386 -0.000216117 12 1 -0.000014646 0.000038114 0.000000590 13 1 0.000034163 -0.000009949 -0.000107364 14 16 0.000599053 0.000968007 0.000318122 15 1 0.000233982 0.000372120 0.000090255 16 1 -0.000084972 0.000273666 0.000126861 17 1 0.000163982 -0.000283090 -0.000638525 18 8 0.000896140 -0.000259299 0.000369988 19 8 -0.000002512 0.000070978 -0.000149899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321497 RMS 0.000435739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003332382 RMS 0.000741099 Search for a local minimum. Step number 64 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 58 60 59 61 63 62 64 ITU= 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 -1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.00977 0.01338 0.01898 0.01999 Eigenvalues --- 0.02066 0.02138 0.02161 0.02214 0.02334 Eigenvalues --- 0.02659 0.05475 0.05955 0.07837 0.10578 Eigenvalues --- 0.10761 0.12623 0.15351 0.15656 0.15906 Eigenvalues --- 0.16000 0.16002 0.16633 0.17329 0.21756 Eigenvalues --- 0.22006 0.22819 0.23821 0.25297 0.26524 Eigenvalues --- 0.28799 0.30573 0.33039 0.33631 0.33686 Eigenvalues --- 0.33695 0.33745 0.36167 0.38359 0.39597 Eigenvalues --- 0.41241 0.41646 0.42265 0.45218 0.48328 Eigenvalues --- 0.48670 0.51443 0.62997 0.98177 1.23865 Eigenvalues --- 8.84032 RFO step: Lambda=-4.74742714D-05 EMin= 1.19011941D-03 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.02043575 RMS(Int)= 0.00021711 Iteration 2 RMS(Cart)= 0.00033475 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63344 -0.00024 0.00000 -0.00007 -0.00007 2.63338 R2 2.64595 -0.00046 0.00000 -0.00094 -0.00094 2.64501 R3 2.05758 -0.00003 0.00000 -0.00011 -0.00011 2.05747 R4 2.66086 0.00043 0.00000 0.00140 0.00140 2.66226 R5 2.05712 0.00006 0.00000 0.00049 0.00049 2.05761 R6 2.65371 0.00123 0.00000 0.00176 0.00176 2.65547 R7 2.81817 -0.00077 0.00000 -0.00199 -0.00199 2.81618 R8 2.65768 0.00020 0.00000 -0.00007 -0.00007 2.65761 R9 2.84687 0.00059 0.00000 -0.00256 -0.00256 2.84432 R10 2.63344 -0.00006 0.00000 0.00034 0.00034 2.63378 R11 2.05926 0.00004 0.00000 0.00019 0.00019 2.05945 R12 2.05679 -0.00005 0.00000 -0.00032 -0.00032 2.05646 R13 2.09299 -0.00001 0.00000 -0.00002 -0.00002 2.09297 R14 2.09499 0.00069 0.00000 0.00318 0.00318 2.09817 R15 2.09987 0.00026 0.00000 0.00150 0.00150 2.10137 R16 2.09988 0.00009 0.00000 -0.00012 -0.00012 2.09976 R17 2.69417 0.00122 0.00000 0.00540 0.00540 2.69957 R18 3.19220 -0.00023 0.00000 -0.00205 -0.00205 3.19015 R19 2.76609 -0.00014 0.00000 0.00004 0.00004 2.76613 A1 2.09285 -0.00005 0.00000 -0.00012 -0.00012 2.09273 A2 2.09566 0.00003 0.00000 -0.00020 -0.00020 2.09546 A3 2.09467 0.00002 0.00000 0.00032 0.00032 2.09499 A4 2.10628 0.00051 0.00000 0.00236 0.00235 2.10864 A5 2.08757 -0.00023 0.00000 -0.00102 -0.00102 2.08655 A6 2.08933 -0.00029 0.00000 -0.00134 -0.00134 2.08799 A7 2.08391 -0.00046 0.00000 -0.00332 -0.00333 2.08059 A8 2.06106 -0.00112 0.00000 -0.00145 -0.00145 2.05961 A9 2.13801 0.00157 0.00000 0.00483 0.00484 2.14284 A10 2.08481 -0.00054 0.00000 0.00106 0.00105 2.08586 A11 2.16189 0.00255 0.00000 0.00029 0.00030 2.16219 A12 2.03609 -0.00201 0.00000 -0.00144 -0.00143 2.03465 A13 2.10813 0.00055 0.00000 0.00084 0.00083 2.10897 A14 2.08904 -0.00028 0.00000 -0.00033 -0.00032 2.08872 A15 2.08601 -0.00027 0.00000 -0.00051 -0.00051 2.08550 A16 2.09036 -0.00002 0.00000 -0.00079 -0.00079 2.08957 A17 2.09592 0.00001 0.00000 0.00062 0.00062 2.09653 A18 2.09690 0.00001 0.00000 0.00018 0.00018 2.09708 A19 1.93935 0.00018 0.00000 0.00067 0.00067 1.94002 A20 1.91207 0.00012 0.00000 0.00215 0.00215 1.91422 A21 1.85343 -0.00006 0.00000 -0.00099 -0.00099 1.85243 A22 1.92503 -0.00001 0.00000 0.00477 0.00476 1.92980 A23 1.94678 -0.00110 0.00000 0.00276 0.00276 1.94953 A24 2.00672 0.00333 0.00000 -0.00307 -0.00306 2.00366 A25 1.91289 -0.00002 0.00000 -0.00356 -0.00356 1.90933 A26 1.88294 -0.00180 0.00000 -0.00110 -0.00110 1.88184 A27 1.78324 -0.00053 0.00000 -0.00049 -0.00049 1.78275 A28 1.91991 -0.00019 0.00000 -0.00569 -0.00569 1.91422 A29 2.05809 0.00203 0.00000 -0.00730 -0.00730 2.05079 D1 0.00051 0.00003 0.00000 -0.00079 -0.00080 -0.00029 D2 3.13959 0.00013 0.00000 -0.00189 -0.00190 3.13769 D3 -3.13831 -0.00006 0.00000 -0.00138 -0.00138 -3.13969 D4 0.00077 0.00003 0.00000 -0.00248 -0.00248 -0.00171 D5 -0.00022 -0.00010 0.00000 -0.00424 -0.00424 -0.00446 D6 -3.13698 -0.00011 0.00000 -0.00625 -0.00625 3.13996 D7 3.13860 -0.00001 0.00000 -0.00366 -0.00366 3.13494 D8 0.00185 -0.00001 0.00000 -0.00567 -0.00567 -0.00383 D9 -0.00345 0.00017 0.00000 0.00783 0.00783 0.00438 D10 -3.12386 0.00031 0.00000 0.00445 0.00446 -3.11939 D11 3.14065 0.00008 0.00000 0.00893 0.00893 -3.13360 D12 0.02025 0.00022 0.00000 0.00556 0.00556 0.02581 D13 0.00606 -0.00030 0.00000 -0.00976 -0.00975 -0.00370 D14 3.11631 -0.00023 0.00000 -0.01296 -0.01295 3.10335 D15 3.12549 -0.00048 0.00000 -0.00631 -0.00631 3.11918 D16 -0.04745 -0.00042 0.00000 -0.00951 -0.00950 -0.05695 D17 -0.56227 -0.00034 0.00001 -0.02512 -0.02511 -0.58738 D18 1.48025 -0.00024 0.00001 -0.02461 -0.02461 1.45564 D19 2.60121 -0.00016 0.00000 -0.02850 -0.02850 2.57271 D20 -1.63946 -0.00006 0.00000 -0.02799 -0.02799 -1.66745 D21 -0.00586 0.00023 0.00000 0.00483 0.00484 -0.00102 D22 3.13346 0.00014 0.00000 0.00506 0.00507 3.13853 D23 -3.11833 0.00009 0.00000 0.00777 0.00778 -3.11055 D24 0.02099 0.00000 0.00000 0.00801 0.00801 0.02900 D25 -1.94539 -0.00074 -0.00001 0.03601 0.03600 -1.90939 D26 2.20778 0.00004 -0.00001 0.03533 0.03532 2.24309 D27 0.18811 -0.00070 -0.00001 0.03604 0.03603 0.22415 D28 1.16566 -0.00066 -0.00001 0.03293 0.03293 1.19859 D29 -0.96435 0.00013 -0.00001 0.03226 0.03224 -0.93211 D30 -2.98402 -0.00061 -0.00001 0.03297 0.03296 -2.95106 D31 0.00292 -0.00003 0.00000 0.00221 0.00222 0.00514 D32 3.13967 -0.00002 0.00000 0.00423 0.00423 -3.13928 D33 -3.13640 0.00006 0.00000 0.00198 0.00198 -3.13442 D34 0.00035 0.00007 0.00000 0.00400 0.00400 0.00435 D35 -0.80797 -0.00128 0.00001 -0.02953 -0.02952 -0.83749 D36 1.34807 -0.00037 0.00001 -0.02630 -0.02629 1.32178 D37 -2.91960 -0.00135 0.00001 -0.03095 -0.03094 -2.95054 D38 -0.88146 -0.00013 -0.00001 0.00601 0.00601 -0.87545 Item Value Threshold Converged? Maximum Force 0.003332 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.077220 0.001800 NO RMS Displacement 0.020517 0.001200 NO Predicted change in Energy=-2.406822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342145 -2.818904 0.176157 2 6 0 -1.969481 -2.835851 -0.063448 3 6 0 -1.257578 -1.637346 -0.267207 4 6 0 -1.947210 -0.413853 -0.221363 5 6 0 -3.332343 -0.408061 0.021912 6 6 0 -4.028458 -1.599708 0.216597 7 1 0 0.660593 -2.581408 -0.006001 8 1 0 -3.879839 -3.752427 0.333738 9 1 0 -1.440705 -3.787306 -0.090054 10 6 0 0.203240 -1.730044 -0.546998 11 6 0 -1.285165 0.928915 -0.376727 12 1 0 -3.869342 0.539468 0.060881 13 1 0 -5.100656 -1.582442 0.401923 14 16 0 1.115497 -0.206900 -0.122543 15 1 0 -1.279169 1.475911 0.591416 16 1 0 -1.790246 1.549236 -1.147920 17 1 0 0.365120 -1.928190 -1.627419 18 8 0 0.058025 0.882337 -0.860904 19 8 0 1.054110 -0.045082 1.330962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393522 0.000000 3 C 2.436816 1.408807 0.000000 4 C 2.808583 2.427243 1.405215 0.000000 5 C 2.415792 2.785470 2.428865 1.406347 0.000000 6 C 1.399679 2.417822 2.813052 2.435089 1.393736 7 H 4.013913 2.642978 2.153802 3.397840 4.546181 8 H 1.088766 2.155768 3.422127 3.897341 3.403200 9 H 2.150382 1.088842 2.165005 3.413792 3.874291 10 C 3.778667 2.485427 1.490256 2.542210 3.817283 11 C 4.310800 3.839257 2.568746 1.505147 2.477369 12 H 3.401454 3.875269 3.415768 2.164041 1.089815 13 H 2.161520 3.404682 3.901281 3.420279 2.156503 14 S 5.175167 4.053636 2.774633 3.071281 4.454730 15 H 4.782651 4.415504 3.229562 2.162891 2.844154 16 H 4.821018 4.520751 3.348685 2.176433 2.752741 17 H 4.217828 2.953001 2.137268 3.101142 4.324618 18 O 5.131845 4.309482 2.903806 2.471859 3.733509 19 O 5.324915 4.344522 3.230070 3.399062 4.591986 6 7 8 9 10 6 C 0.000000 7 H 4.795883 0.000000 8 H 2.161020 4.701301 0.000000 9 H 3.402365 2.424192 2.475922 0.000000 10 C 4.302015 1.107552 4.640825 2.672766 0.000000 11 C 3.777781 4.030606 5.399265 4.727485 3.051951 12 H 2.150730 5.501332 4.300572 4.964074 4.701715 13 H 1.088233 5.861427 2.490759 4.301012 5.390134 14 S 5.339963 2.420498 6.142665 4.399378 1.825470 15 H 4.142284 4.536676 5.845118 5.309609 3.711020 16 H 4.097237 4.936882 5.888067 5.451599 3.884426 17 H 4.776173 1.772849 5.019328 3.013438 1.110305 18 O 4.901112 3.618215 6.197982 4.964470 2.635177 19 O 5.430577 2.894008 6.251617 4.716739 2.662670 11 12 13 14 15 11 C 0.000000 12 H 2.649744 0.000000 13 H 4.633701 2.476882 0.000000 14 S 2.667932 5.043742 6.388093 0.000000 15 H 1.111999 2.804887 4.898285 3.012642 0.000000 16 H 1.111144 2.608347 4.813339 3.546653 1.814350 17 H 3.528558 5.183663 5.840589 2.406357 4.383471 18 O 1.428550 4.048636 5.855071 1.688153 2.061467 19 O 3.055663 5.118123 6.411531 1.463773 2.881759 16 17 18 19 16 H 0.000000 17 H 4.119224 0.000000 18 O 1.985758 2.929320 0.000000 19 O 4.095981 3.573908 2.580032 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 2.953043 -0.857599 -0.134606 2 6 0 1.715845 -1.442603 0.128106 3 6 0 0.556458 -0.652499 0.255760 4 6 0 0.657084 0.741474 0.109674 5 6 0 1.910382 1.321495 -0.156090 6 6 0 3.052419 0.531477 -0.274936 7 1 0 -0.768964 -2.342598 0.095490 8 1 0 3.840884 -1.480125 -0.232637 9 1 0 1.644536 -2.524074 0.232567 10 6 0 -0.728661 -1.340534 0.565506 11 6 0 -0.518165 1.679357 0.177752 12 1 0 1.991004 2.402047 -0.272729 13 1 0 4.017050 0.992190 -0.478609 14 16 0 -2.197723 -0.389384 0.046362 15 1 0 -0.741755 2.099131 -0.827405 16 1 0 -0.339656 2.510434 0.893354 17 1 0 -0.807849 -1.509649 1.659995 18 8 0 -1.720046 1.098069 0.686025 19 8 0 -2.187718 -0.323146 -1.415877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1396197 0.7402539 0.6186290 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2572548336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001847 -0.000837 0.000043 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779922952381E-01 A.U. after 15 cycles NFock= 14 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 0.000195701 -0.000123783 -0.000035594 2 6 0.000036274 0.000108832 -0.000101985 3 6 -0.000109729 0.000047272 0.000153308 4 6 -0.000058997 -0.000218816 0.000370302 5 6 -0.000054526 -0.000143904 -0.000060226 6 6 -0.000022463 0.000219856 -0.000070634 7 1 0.000005560 0.000100531 0.000095555 8 1 -0.000008565 -0.000017176 -0.000001434 9 1 0.000006902 0.000028025 -0.000065807 10 6 0.000159570 0.000737580 -0.000231280 11 6 0.000428067 0.000186648 -0.000894710 12 1 0.000001977 0.000007317 0.000037250 13 1 -0.000013325 0.000009233 0.000045025 14 16 -0.000099766 -0.000732186 -0.000495068 15 1 0.000089564 -0.000154619 -0.000082749 16 1 0.000044324 0.000133907 0.000036917 17 1 0.000001754 0.000259821 0.000462198 18 8 -0.000762141 -0.000432737 0.000635325 19 8 0.000159820 -0.000015801 0.000203604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894710 RMS 0.000278696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003179191 RMS 0.000707322 Search for a local minimum. Step number 65 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 DE= -9.48D-06 DEPred=-2.41D-05 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.17D-01 DXMaxT set to 7.73D-02 ITU= 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 0 ITU= -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Eigenvalues --- 0.00098 0.01012 0.01328 0.01949 0.02000 Eigenvalues --- 0.02052 0.02137 0.02161 0.02223 0.02335 Eigenvalues --- 0.02725 0.05617 0.06126 0.07761 0.10209 Eigenvalues --- 0.10731 0.12547 0.15349 0.15641 0.15938 Eigenvalues --- 0.16001 0.16002 0.16818 0.17415 0.21739 Eigenvalues --- 0.22014 0.23156 0.23879 0.25385 0.26624 Eigenvalues --- 0.28785 0.31708 0.33086 0.33632 0.33686 Eigenvalues --- 0.33712 0.33743 0.36410 0.38372 0.39697 Eigenvalues --- 0.41303 0.41825 0.42327 0.45030 0.48338 Eigenvalues --- 0.48768 0.51576 0.63331 1.01806 1.23173 Eigenvalues --- 10.09717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 RFO step: Lambda=-1.99452924D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59123 0.40877 Iteration 1 RMS(Cart)= 0.00561342 RMS(Int)= 0.00001933 Iteration 2 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00010 0.00003 -0.00019 -0.00016 2.63321 R2 2.64501 0.00050 0.00039 0.00008 0.00046 2.64547 R3 2.05747 0.00002 0.00005 0.00000 0.00004 2.05751 R4 2.66226 -0.00034 -0.00057 0.00031 -0.00026 2.66200 R5 2.05761 -0.00002 -0.00020 0.00003 -0.00017 2.05744 R6 2.65547 -0.00136 -0.00072 0.00024 -0.00048 2.65499 R7 2.81618 0.00003 0.00081 -0.00018 0.00064 2.81681 R8 2.65761 -0.00021 0.00003 0.00018 0.00021 2.65782 R9 2.84432 -0.00091 0.00104 -0.00044 0.00061 2.84492 R10 2.63378 0.00002 -0.00014 -0.00015 -0.00028 2.63350 R11 2.05945 0.00001 -0.00008 0.00003 -0.00005 2.05940 R12 2.05646 0.00002 0.00013 -0.00003 0.00010 2.05656 R13 2.09297 -0.00003 0.00001 0.00001 0.00002 2.09299 R14 2.09817 -0.00050 -0.00130 0.00002 -0.00129 2.09689 R15 2.10137 -0.00015 -0.00061 0.00033 -0.00029 2.10109 R16 2.09976 0.00003 0.00005 0.00043 0.00048 2.10024 R17 2.69957 -0.00074 -0.00221 0.00037 -0.00183 2.69773 R18 3.19015 0.00039 0.00084 -0.00052 0.00032 3.19047 R19 2.76613 0.00019 -0.00002 -0.00025 -0.00026 2.76587 A1 2.09273 0.00006 0.00005 0.00003 0.00008 2.09281 A2 2.09546 -0.00003 0.00008 0.00009 0.00017 2.09563 A3 2.09499 -0.00003 -0.00013 -0.00012 -0.00025 2.09475 A4 2.10864 -0.00040 -0.00096 0.00034 -0.00061 2.10802 A5 2.08655 0.00023 0.00042 0.00001 0.00042 2.08697 A6 2.08799 0.00017 0.00055 -0.00035 0.00019 2.08819 A7 2.08059 0.00026 0.00136 -0.00055 0.00081 2.08140 A8 2.05961 0.00148 0.00059 -0.00068 -0.00009 2.05952 A9 2.14284 -0.00173 -0.00198 0.00121 -0.00077 2.14207 A10 2.08586 0.00071 -0.00043 0.00024 -0.00019 2.08567 A11 2.16219 -0.00318 -0.00012 -0.00065 -0.00078 2.16141 A12 2.03465 0.00247 0.00059 0.00052 0.00110 2.03576 A13 2.10897 -0.00059 -0.00034 0.00003 -0.00031 2.10866 A14 2.08872 0.00030 0.00013 -0.00011 0.00002 2.08874 A15 2.08550 0.00029 0.00021 0.00007 0.00028 2.08578 A16 2.08957 -0.00004 0.00032 -0.00009 0.00023 2.08980 A17 2.09653 0.00002 -0.00025 -0.00003 -0.00029 2.09625 A18 2.09708 0.00001 -0.00007 0.00012 0.00005 2.09713 A19 1.94002 0.00002 -0.00028 -0.00044 -0.00071 1.93931 A20 1.91422 0.00019 -0.00088 0.00035 -0.00053 1.91369 A21 1.85243 0.00009 0.00041 0.00090 0.00130 1.85373 A22 1.92980 0.00029 -0.00195 0.00048 -0.00147 1.92833 A23 1.94953 0.00118 -0.00113 0.00160 0.00047 1.95000 A24 2.00366 -0.00300 0.00125 -0.00030 0.00095 2.00460 A25 1.90933 -0.00019 0.00146 -0.00184 -0.00038 1.90895 A26 1.88184 0.00117 0.00045 -0.00144 -0.00099 1.88085 A27 1.78275 0.00062 0.00020 0.00135 0.00155 1.78430 A28 1.91422 0.00039 0.00233 0.00073 0.00305 1.91727 A29 2.05079 0.00032 0.00298 0.00243 0.00541 2.05620 D1 -0.00029 -0.00003 0.00033 0.00027 0.00060 0.00031 D2 3.13769 -0.00008 0.00078 0.00048 0.00126 3.13895 D3 -3.13969 0.00003 0.00056 -0.00044 0.00012 -3.13957 D4 -0.00171 -0.00002 0.00101 -0.00023 0.00078 -0.00093 D5 -0.00446 0.00007 0.00173 -0.00023 0.00151 -0.00295 D6 3.13996 0.00007 0.00256 -0.00074 0.00181 -3.14142 D7 3.13494 0.00001 0.00150 0.00049 0.00198 3.13692 D8 -0.00383 0.00001 0.00232 -0.00003 0.00229 -0.00154 D9 0.00438 -0.00010 -0.00320 0.00043 -0.00277 0.00161 D10 -3.11939 -0.00020 -0.00182 0.00173 -0.00010 -3.11949 D11 -3.13360 -0.00005 -0.00365 0.00022 -0.00343 -3.13703 D12 0.02581 -0.00016 -0.00227 0.00151 -0.00076 0.02505 D13 -0.00370 0.00019 0.00399 -0.00117 0.00282 -0.00088 D14 3.10335 0.00024 0.00529 0.00276 0.00805 3.11141 D15 3.11918 0.00033 0.00258 -0.00255 0.00003 3.11921 D16 -0.05695 0.00039 0.00389 0.00138 0.00526 -0.05169 D17 -0.58738 -0.00003 0.01026 -0.00703 0.00324 -0.58414 D18 1.45564 0.00020 0.01006 -0.00597 0.00408 1.45973 D19 2.57271 -0.00016 0.01165 -0.00566 0.00598 2.57870 D20 -1.66745 0.00007 0.01144 -0.00461 0.00683 -1.66062 D21 -0.00102 -0.00015 -0.00198 0.00123 -0.00075 -0.00177 D22 3.13853 -0.00010 -0.00207 0.00121 -0.00087 3.13766 D23 -3.11055 -0.00009 -0.00318 -0.00239 -0.00558 -3.11613 D24 0.02900 -0.00004 -0.00327 -0.00242 -0.00570 0.02330 D25 -1.90939 0.00070 -0.01472 0.00275 -0.01196 -1.92136 D26 2.24309 -0.00008 -0.01444 0.00367 -0.01077 2.23233 D27 0.22415 0.00028 -0.01473 0.00100 -0.01373 0.21042 D28 1.19859 0.00072 -0.01346 0.00657 -0.00689 1.19170 D29 -0.93211 -0.00005 -0.01318 0.00749 -0.00569 -0.93780 D30 -2.95106 0.00030 -0.01347 0.00482 -0.00865 -2.95971 D31 0.00514 0.00002 -0.00091 -0.00053 -0.00144 0.00370 D32 -3.13928 0.00003 -0.00173 -0.00001 -0.00174 -3.14102 D33 -3.13442 -0.00003 -0.00081 -0.00050 -0.00132 -3.13573 D34 0.00435 -0.00003 -0.00163 0.00002 -0.00162 0.00273 D35 -0.83749 0.00106 0.01207 -0.00018 0.01189 -0.82560 D36 1.32178 0.00025 0.01075 -0.00087 0.00988 1.33165 D37 -2.95054 0.00078 0.01265 -0.00287 0.00977 -2.94077 D38 -0.87545 -0.00025 -0.00246 -0.00310 -0.00555 -0.88100 Item Value Threshold Converged? Maximum Force 0.003179 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.022772 0.001800 NO RMS Displacement 0.005608 0.001200 NO Predicted change in Energy=-1.069641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.341753 -2.819165 0.175971 2 6 0 -1.969286 -2.835735 -0.064284 3 6 0 -1.258054 -1.636497 -0.265088 4 6 0 -1.947669 -0.413290 -0.219105 5 6 0 -3.332781 -0.407869 0.024948 6 6 0 -4.028156 -1.599837 0.219244 7 1 0 0.659553 -2.582780 -0.009541 8 1 0 -3.879701 -3.752917 0.331477 9 1 0 -1.440457 -3.786951 -0.094329 10 6 0 0.203015 -1.727958 -0.545772 11 6 0 -1.285628 0.928984 -0.381704 12 1 0 -3.869905 0.539520 0.064882 13 1 0 -5.100027 -1.583145 0.406808 14 16 0 1.116533 -0.209971 -0.117327 15 1 0 -1.286242 1.482507 0.582565 16 1 0 -1.787362 1.543617 -1.159970 17 1 0 0.363978 -1.918836 -1.626939 18 8 0 0.060200 0.880813 -0.855425 19 8 0 1.057991 -0.052141 1.336594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393436 0.000000 3 C 2.436194 1.408668 0.000000 4 C 2.808521 2.427483 1.404962 0.000000 5 C 2.416037 2.785967 2.428609 1.406459 0.000000 6 C 1.399923 2.418011 2.812363 2.434844 1.393586 7 H 4.012573 2.641548 2.153595 3.398266 4.546444 8 H 1.088789 2.155815 3.421719 3.897306 3.403296 9 H 2.150489 1.088750 2.164922 3.413858 3.874702 10 C 3.778495 2.485536 1.490594 2.541752 3.817094 11 C 4.311296 3.839433 2.568277 1.505469 2.478584 12 H 3.401771 3.875742 3.415508 2.164136 1.089790 13 H 2.161610 3.404769 3.900648 3.420189 2.156444 14 S 5.173996 4.052126 2.774071 3.072627 4.455985 15 H 4.784854 4.419521 3.232258 2.161991 2.841264 16 H 4.820243 4.518003 3.345760 2.177249 2.756928 17 H 4.218236 2.954101 2.136666 3.097157 4.321779 18 O 5.130975 4.307835 2.902264 2.472073 3.734713 19 O 5.325525 4.344566 3.231042 3.403619 4.596285 6 7 8 9 10 6 C 0.000000 7 H 4.795115 0.000000 8 H 2.161109 4.700036 0.000000 9 H 3.402644 2.422242 2.476364 0.000000 10 C 4.301682 1.107561 4.640969 2.672873 0.000000 11 C 3.778562 4.031714 5.399818 4.727219 3.049970 12 H 2.150748 5.501843 4.300719 4.964466 4.701385 13 H 1.088286 5.860493 2.490538 4.301204 5.389864 14 S 5.339741 2.418815 6.141355 4.396989 1.822736 15 H 4.141368 4.545686 5.847968 5.314994 3.714581 16 H 4.099352 4.933359 5.886898 5.447100 3.878408 17 H 4.775038 1.773179 5.020762 3.015748 1.109624 18 O 4.901346 3.615413 6.197016 4.961780 2.630963 19 O 5.432561 2.893953 6.251944 4.715781 2.661325 11 12 13 14 15 11 C 0.000000 12 H 2.651341 0.000000 13 H 4.634888 2.477059 0.000000 14 S 2.671608 5.045741 6.387954 0.000000 15 H 1.111847 2.798666 4.896332 3.021202 0.000000 16 H 1.111400 2.616382 4.817176 3.548914 1.814190 17 H 3.518791 5.179916 5.839877 2.401143 4.378844 18 O 1.427580 4.050823 5.855960 1.688324 2.059796 19 O 3.067198 5.123619 6.413241 1.463634 2.901574 16 17 18 19 16 H 0.000000 17 H 4.103037 0.000000 18 O 1.986340 2.919854 0.000000 19 O 4.107957 3.570538 2.582815 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 2.951690 -0.860618 -0.133103 2 6 0 1.713932 -1.443191 0.131904 3 6 0 0.555973 -0.650702 0.256151 4 6 0 0.658379 0.742651 0.107830 5 6 0 1.912387 1.320286 -0.160364 6 6 0 3.052803 0.528070 -0.278378 7 1 0 -0.770328 -2.340691 0.105040 8 1 0 3.838970 -1.484358 -0.228722 9 1 0 1.641117 -2.523969 0.241416 10 6 0 -0.730580 -1.335575 0.568563 11 6 0 -0.515532 1.682217 0.182554 12 1 0 1.994489 2.400418 -0.279600 13 1 0 4.017867 0.986435 -0.485550 14 16 0 -2.197656 -0.388808 0.045415 15 1 0 -0.736123 2.109787 -0.819806 16 1 0 -0.336204 2.508091 0.904347 17 1 0 -0.811540 -1.495981 1.663543 18 8 0 -1.719355 1.099866 0.682217 19 8 0 -2.189402 -0.329572 -1.416997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1383042 0.7401175 0.6185793 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2446548081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000959 -0.000019 0.000338 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) = -0.780032951758E-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 0.000063084 -0.000038561 -0.000029928 2 6 -0.000082687 0.000101105 0.000005968 3 6 0.000204022 0.000059011 -0.000080679 4 6 -0.000120255 -0.000037054 -0.000029502 5 6 0.000114728 -0.000045131 0.000004138 6 6 -0.000022914 0.000036497 0.000013731 7 1 0.000036294 0.000008309 0.000077337 8 1 0.000006010 -0.000006103 0.000010332 9 1 0.000019988 -0.000008826 -0.000010694 10 6 -0.000317806 0.000066704 -0.000114506 11 6 0.000021985 -0.000051945 -0.000252520 12 1 0.000004898 0.000012947 0.000026291 13 1 0.000000615 0.000006474 -0.000006924 14 16 -0.000009206 0.000178018 -0.000159729 15 1 0.000063427 -0.000009706 0.000003192 16 1 0.000156484 -0.000043368 0.000071643 17 1 -0.000003405 -0.000068403 0.000005158 18 8 -0.000223245 -0.000220115 0.000302676 19 8 0.000087984 0.000060147 0.000164013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317806 RMS 0.000105086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536729 RMS 0.000106633 Search for a local minimum. Step number 66 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 60 59 61 63 62 64 65 66 DE= -1.10D-05 DEPred=-1.07D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-02 DXNew= 1.3004D-01 1.1016D-01 Trust test= 1.03D+00 RLast= 3.67D-02 DXMaxT set to 1.10D-01 ITU= 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 1 ITU= 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Eigenvalues --- 0.00103 0.00945 0.01329 0.01943 0.02004 Eigenvalues --- 0.02047 0.02138 0.02160 0.02226 0.02345 Eigenvalues --- 0.02804 0.05554 0.05929 0.07723 0.10084 Eigenvalues --- 0.10472 0.12553 0.15337 0.15626 0.15937 Eigenvalues --- 0.16001 0.16003 0.16809 0.16987 0.21651 Eigenvalues --- 0.22015 0.22587 0.23806 0.25398 0.26710 Eigenvalues --- 0.29048 0.30461 0.33080 0.33636 0.33685 Eigenvalues --- 0.33702 0.33741 0.35626 0.38336 0.39559 Eigenvalues --- 0.41267 0.41680 0.42207 0.45336 0.48387 Eigenvalues --- 0.48595 0.51120 0.64132 0.96684 1.19276 Eigenvalues --- 11.13293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 RFO step: Lambda=-1.33241279D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17440 -0.09421 -0.08019 Iteration 1 RMS(Cart)= 0.00955186 RMS(Int)= 0.00004109 Iteration 2 RMS(Cart)= 0.00005084 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 -0.00006 -0.00003 -0.00025 -0.00029 2.63293 R2 2.64547 0.00001 0.00000 0.00024 0.00024 2.64571 R3 2.05751 0.00000 0.00000 0.00003 0.00003 2.05754 R4 2.66200 -0.00005 0.00007 0.00020 0.00026 2.66226 R5 2.05744 0.00002 0.00001 0.00007 0.00008 2.05752 R6 2.65499 -0.00014 0.00006 -0.00045 -0.00039 2.65460 R7 2.81681 -0.00027 -0.00005 -0.00004 -0.00009 2.81673 R8 2.65782 -0.00010 0.00003 -0.00008 -0.00004 2.65778 R9 2.84492 -0.00005 -0.00010 0.00000 -0.00010 2.84483 R10 2.63350 -0.00002 -0.00002 -0.00018 -0.00020 2.63330 R11 2.05940 0.00001 0.00001 0.00004 0.00005 2.05945 R12 2.05656 0.00000 -0.00001 0.00000 0.00000 2.05656 R13 2.09299 0.00005 0.00000 0.00041 0.00041 2.09340 R14 2.09689 0.00001 0.00003 -0.00041 -0.00038 2.09650 R15 2.10109 0.00000 0.00007 0.00030 0.00037 2.10146 R16 2.10024 -0.00014 0.00007 -0.00049 -0.00041 2.09983 R17 2.69773 -0.00024 0.00011 -0.00103 -0.00092 2.69682 R18 3.19047 -0.00010 -0.00011 -0.00089 -0.00100 3.18947 R19 2.76587 0.00017 -0.00004 0.00035 0.00031 2.76617 A1 2.09281 -0.00004 0.00000 -0.00011 -0.00010 2.09270 A2 2.09563 0.00001 0.00001 0.00012 0.00013 2.09576 A3 2.09475 0.00002 -0.00002 -0.00001 -0.00003 2.09472 A4 2.10802 0.00004 0.00008 0.00025 0.00033 2.10835 A5 2.08697 0.00000 -0.00001 0.00002 0.00001 2.08699 A6 2.08819 -0.00003 -0.00007 -0.00027 -0.00034 2.08784 A7 2.08140 -0.00001 -0.00013 -0.00028 -0.00041 2.08099 A8 2.05952 -0.00001 -0.00013 -0.00121 -0.00134 2.05818 A9 2.14207 0.00002 0.00025 0.00149 0.00175 2.14382 A10 2.08567 0.00002 0.00005 0.00020 0.00025 2.08592 A11 2.16141 0.00001 -0.00011 -0.00065 -0.00076 2.16065 A12 2.03576 -0.00003 0.00008 0.00043 0.00051 2.03627 A13 2.10866 0.00002 0.00001 0.00010 0.00011 2.10878 A14 2.08874 -0.00002 -0.00002 -0.00022 -0.00024 2.08850 A15 2.08578 -0.00001 0.00001 0.00012 0.00013 2.08590 A16 2.08980 -0.00004 -0.00002 -0.00016 -0.00018 2.08962 A17 2.09625 0.00003 0.00000 0.00002 0.00002 2.09626 A18 2.09713 0.00001 0.00002 0.00014 0.00017 2.09730 A19 1.93931 0.00001 -0.00007 -0.00140 -0.00147 1.93783 A20 1.91369 0.00000 0.00008 -0.00066 -0.00058 1.91311 A21 1.85373 0.00000 0.00015 0.00076 0.00091 1.85464 A22 1.92833 0.00005 0.00013 -0.00040 -0.00027 1.92805 A23 1.95000 -0.00008 0.00030 0.00141 0.00171 1.95172 A24 2.00460 0.00029 -0.00008 -0.00125 -0.00133 2.00327 A25 1.90895 0.00002 -0.00035 0.00024 -0.00011 1.90883 A26 1.88085 -0.00022 -0.00026 0.00053 0.00027 1.88112 A27 1.78430 -0.00009 0.00023 -0.00050 -0.00027 1.78403 A28 1.91727 0.00009 0.00008 -0.00031 -0.00023 1.91704 A29 2.05620 0.00054 0.00036 -0.00003 0.00033 2.05654 D1 0.00031 0.00000 0.00004 -0.00013 -0.00009 0.00022 D2 3.13895 0.00002 0.00007 -0.00017 -0.00011 3.13885 D3 -3.13957 0.00000 -0.00009 0.00032 0.00023 -3.13934 D4 -0.00093 0.00002 -0.00006 0.00027 0.00021 -0.00071 D5 -0.00295 -0.00001 -0.00008 0.00084 0.00076 -0.00219 D6 -3.14142 0.00000 -0.00019 0.00070 0.00051 -3.14090 D7 3.13692 -0.00001 0.00005 0.00039 0.00045 3.13737 D8 -0.00154 0.00000 -0.00006 0.00025 0.00020 -0.00134 D9 0.00161 0.00002 0.00015 -0.00122 -0.00107 0.00054 D10 -3.11949 0.00004 0.00034 -0.00116 -0.00082 -3.12032 D11 -3.13703 0.00000 0.00012 -0.00118 -0.00106 -3.13809 D12 0.02505 0.00002 0.00031 -0.00112 -0.00081 0.02424 D13 -0.00088 -0.00003 -0.00029 0.00185 0.00156 0.00067 D14 3.11141 -0.00004 0.00037 0.00110 0.00147 3.11287 D15 3.11921 -0.00005 -0.00050 0.00175 0.00125 3.12046 D16 -0.05169 -0.00006 0.00016 0.00101 0.00116 -0.05053 D17 -0.58414 -0.00008 -0.00145 -0.01277 -0.01422 -0.59836 D18 1.45973 -0.00008 -0.00126 -0.01308 -0.01434 1.44539 D19 2.57870 -0.00006 -0.00124 -0.01269 -0.01393 2.56477 D20 -1.66062 -0.00006 -0.00105 -0.01300 -0.01405 -1.67467 D21 -0.00177 0.00002 0.00026 -0.00116 -0.00090 -0.00267 D22 3.13766 -0.00001 0.00026 -0.00126 -0.00100 3.13666 D23 -3.11613 0.00003 -0.00035 -0.00045 -0.00080 -3.11693 D24 0.02330 0.00000 -0.00035 -0.00055 -0.00090 0.02240 D25 -1.92136 -0.00007 0.00080 0.01188 0.01268 -1.90868 D26 2.23233 -0.00008 0.00095 0.01088 0.01183 2.24416 D27 0.21042 -0.00011 0.00050 0.01136 0.01186 0.22227 D28 1.19170 -0.00008 0.00144 0.01115 0.01259 1.20429 D29 -0.93780 -0.00009 0.00159 0.01015 0.01174 -0.92606 D30 -2.95971 -0.00011 0.00113 0.01063 0.01177 -2.94794 D31 0.00370 0.00000 -0.00007 -0.00019 -0.00027 0.00343 D32 -3.14102 -0.00001 0.00004 -0.00005 -0.00002 -3.14104 D33 -3.13573 0.00002 -0.00007 -0.00010 -0.00017 -3.13590 D34 0.00273 0.00002 0.00004 0.00004 0.00008 0.00281 D35 -0.82560 -0.00025 -0.00029 -0.01089 -0.01118 -0.83678 D36 1.33165 -0.00015 -0.00039 -0.01186 -0.01225 1.31941 D37 -2.94077 -0.00025 -0.00078 -0.01161 -0.01239 -2.95316 D38 -0.88100 -0.00026 -0.00049 -0.00054 -0.00102 -0.88203 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.034022 0.001800 NO RMS Displacement 0.009571 0.001200 NO Predicted change in Energy=-2.511118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343590 -2.819908 0.171172 2 6 0 -1.970796 -2.835723 -0.066377 3 6 0 -1.258910 -1.636056 -0.263238 4 6 0 -1.949042 -0.413378 -0.217242 5 6 0 -3.334508 -0.408442 0.024665 6 6 0 -4.030207 -1.600602 0.215826 7 1 0 0.658019 -2.577091 0.008463 8 1 0 -3.881775 -3.754012 0.323813 9 1 0 -1.441709 -3.786814 -0.097434 10 6 0 0.202758 -1.729094 -0.540006 11 6 0 -1.286345 0.928777 -0.377652 12 1 0 -3.871511 0.539008 0.065448 13 1 0 -5.102364 -1.584341 0.401773 14 16 0 1.118891 -0.206156 -0.130602 15 1 0 -1.276850 1.475981 0.590398 16 1 0 -1.792649 1.550149 -1.147246 17 1 0 0.365341 -1.933339 -1.618276 18 8 0 0.054575 0.879500 -0.863561 19 8 0 1.074922 -0.040112 1.323082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.436413 1.408807 0.000000 4 C 2.808383 2.427135 1.404755 0.000000 5 C 2.415930 2.785623 2.428586 1.406436 0.000000 6 C 1.400051 2.417920 2.812623 2.434810 1.393480 7 H 4.012269 2.642567 2.152669 3.395491 4.543520 8 H 1.088804 2.155770 3.421956 3.897182 3.403209 9 H 2.150397 1.088793 2.164871 3.413474 3.874402 10 C 3.777861 2.484611 1.490548 2.542740 3.817752 11 C 4.311160 3.838857 2.567530 1.505417 2.478908 12 H 3.401793 3.875423 3.415351 2.163988 1.089815 13 H 2.161733 3.404679 3.900904 3.420201 2.156448 14 S 5.180396 4.057698 2.777795 3.076143 4.460694 15 H 4.785585 4.416300 3.227040 2.161898 2.846938 16 H 4.820896 4.520607 3.349365 2.178258 2.754412 17 H 4.212398 2.946222 2.136047 3.103151 4.325905 18 O 5.128725 4.305870 2.900630 2.470576 3.732777 19 O 5.345784 4.361472 3.241947 3.414130 4.611359 6 7 8 9 10 6 C 0.000000 7 H 4.793328 0.000000 8 H 2.161219 4.700459 0.000000 9 H 3.402642 2.425593 2.476377 0.000000 10 C 4.301836 1.107780 4.640031 2.671021 0.000000 11 C 3.778724 4.027498 5.399706 4.726463 3.050912 12 H 2.150751 5.498178 4.300800 4.964192 4.702184 13 H 1.088284 5.858520 2.490660 4.301219 5.390012 14 S 5.345812 2.419312 6.148206 4.402145 1.823801 15 H 4.145678 4.528770 5.848891 5.310113 3.706691 16 H 4.097788 4.937159 5.887494 5.450545 3.886364 17 H 4.774462 1.773797 5.012440 3.002293 1.109422 18 O 4.899126 3.615604 6.194687 4.959869 2.632757 19 O 5.451926 2.887610 6.273790 4.731710 2.661658 11 12 13 14 15 11 C 0.000000 12 H 2.651668 0.000000 13 H 4.635221 2.477242 0.000000 14 S 2.671004 5.049536 6.394281 0.000000 15 H 1.112044 2.808159 4.902623 3.014797 0.000000 16 H 1.111181 2.610499 4.814427 3.548976 1.814099 17 H 3.529720 5.186361 5.839367 2.400869 4.381608 18 O 1.427096 4.048845 5.853683 1.687794 2.059728 19 O 3.067054 5.136558 6.433687 1.463796 2.892438 16 17 18 19 16 H 0.000000 17 H 4.124739 0.000000 18 O 1.985568 2.928862 0.000000 19 O 4.105412 3.569229 2.582286 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 2.955158 -0.860463 -0.131074 2 6 0 1.716749 -1.443386 0.129284 3 6 0 0.557808 -0.651530 0.249935 4 6 0 0.660716 0.741823 0.103935 5 6 0 1.915298 1.320032 -0.160184 6 6 0 3.056305 0.528447 -0.275433 7 1 0 -0.769364 -2.337721 0.078586 8 1 0 3.842969 -1.483863 -0.224114 9 1 0 1.643784 -2.524277 0.238019 10 6 0 -0.728644 -1.339145 0.556463 11 6 0 -0.513968 1.680465 0.177074 12 1 0 1.997134 2.400312 -0.278482 13 1 0 4.021845 0.987206 -0.479478 14 16 0 -2.200307 -0.387135 0.052348 15 1 0 -0.740249 2.099300 -0.827921 16 1 0 -0.333991 2.512619 0.891113 17 1 0 -0.806139 -1.514267 1.649232 18 8 0 -1.713343 1.099037 0.687018 19 8 0 -2.207607 -0.324363 -1.410084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436414 0.7383525 0.6169979 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1766418242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000703 -0.000691 0.000216 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) = -0.780063539513E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021104 0.000016381 0.000006940 2 6 -0.000021370 0.000028429 0.000013474 3 6 0.000186852 0.000012808 -0.000056874 4 6 -0.000066836 0.000059729 -0.000079388 5 6 0.000061065 0.000025881 0.000010166 6 6 -0.000013857 -0.000041212 0.000009808 7 1 0.000062610 0.000078472 0.000022560 8 1 0.000007862 0.000002226 0.000000560 9 1 0.000002401 -0.000012223 -0.000001271 10 6 -0.000078682 0.000334126 -0.000000232 11 6 -0.000071638 -0.000009624 0.000111339 12 1 -0.000006746 0.000003363 0.000010436 13 1 0.000006613 0.000005446 -0.000008151 14 16 -0.000258266 -0.000237527 -0.000049499 15 1 -0.000015939 -0.000003440 -0.000030236 16 1 0.000045689 -0.000067279 0.000016646 17 1 0.000039340 -0.000128293 -0.000064545 18 8 0.000079674 -0.000108124 0.000041250 19 8 0.000062331 0.000040859 0.000047018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334126 RMS 0.000082848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117315 RMS 0.000227487 Search for a local minimum. Step number 67 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 DE= -3.06D-06 DEPred=-2.51D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.8526D-01 1.3873D-01 Trust test= 1.22D+00 RLast= 4.62D-02 DXMaxT set to 1.39D-01 ITU= 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 -1 ITU= 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Eigenvalues --- 0.00101 0.00754 0.01287 0.01929 0.01968 Eigenvalues --- 0.02006 0.02133 0.02159 0.02216 0.02344 Eigenvalues --- 0.02536 0.05742 0.05979 0.07775 0.09754 Eigenvalues --- 0.11038 0.12629 0.15109 0.15642 0.15930 Eigenvalues --- 0.16001 0.16006 0.16633 0.17377 0.21468 Eigenvalues --- 0.22013 0.22534 0.23864 0.25394 0.27046 Eigenvalues --- 0.29097 0.31190 0.33093 0.33627 0.33685 Eigenvalues --- 0.33715 0.33740 0.35322 0.38430 0.39899 Eigenvalues --- 0.41112 0.42004 0.42171 0.45436 0.48296 Eigenvalues --- 0.48566 0.51022 0.64420 0.95567 1.18128 Eigenvalues --- 11.25136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 RFO step: Lambda=-1.78769085D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10805 0.14659 -0.13430 -0.12035 Iteration 1 RMS(Cart)= 0.00407194 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 0.00008 -0.00008 -0.00006 -0.00014 2.63279 R2 2.64571 0.00008 0.00003 0.00002 0.00005 2.64576 R3 2.05754 -0.00001 0.00000 0.00000 0.00000 2.05754 R4 2.66226 -0.00003 0.00013 0.00010 0.00023 2.66249 R5 2.05752 0.00001 0.00002 0.00009 0.00011 2.05763 R6 2.65460 -0.00028 0.00005 -0.00010 -0.00005 2.65455 R7 2.81673 0.00001 -0.00009 -0.00038 -0.00047 2.81626 R8 2.65778 -0.00010 0.00004 -0.00011 -0.00007 2.65771 R9 2.84483 -0.00043 -0.00016 -0.00032 -0.00048 2.84435 R10 2.63330 0.00005 -0.00005 0.00000 -0.00005 2.63324 R11 2.05945 0.00001 0.00002 0.00004 0.00006 2.05951 R12 2.05656 -0.00001 -0.00001 -0.00003 -0.00004 2.05652 R13 2.09340 -0.00002 0.00005 0.00024 0.00029 2.09369 R14 2.09650 0.00009 0.00001 0.00008 0.00009 2.09659 R15 2.10146 -0.00003 0.00015 0.00004 0.00019 2.10165 R16 2.09983 -0.00007 0.00006 -0.00033 -0.00026 2.09956 R17 2.69682 -0.00011 0.00008 -0.00004 0.00005 2.69687 R18 3.18947 0.00000 -0.00027 -0.00122 -0.00149 3.18798 R19 2.76617 0.00005 -0.00003 0.00015 0.00013 2.76630 A1 2.09270 0.00004 -0.00001 -0.00004 -0.00005 2.09265 A2 2.09576 -0.00002 0.00003 -0.00002 0.00002 2.09578 A3 2.09472 -0.00001 -0.00003 0.00006 0.00003 2.09475 A4 2.10835 -0.00009 0.00016 0.00020 0.00036 2.10871 A5 2.08699 0.00004 -0.00001 -0.00006 -0.00008 2.08691 A6 2.08784 0.00005 -0.00015 -0.00014 -0.00029 2.08756 A7 2.08099 -0.00002 -0.00024 -0.00027 -0.00051 2.08048 A8 2.05818 0.00045 -0.00034 -0.00013 -0.00047 2.05771 A9 2.14382 -0.00043 0.00057 0.00042 0.00100 2.14481 A10 2.08592 0.00026 0.00011 0.00016 0.00027 2.08619 A11 2.16065 -0.00095 -0.00025 -0.00016 -0.00040 2.16024 A12 2.03627 0.00069 0.00016 -0.00002 0.00015 2.03641 A13 2.10878 -0.00017 0.00003 0.00007 0.00010 2.10888 A14 2.08850 0.00009 -0.00006 -0.00004 -0.00010 2.08840 A15 2.08590 0.00008 0.00002 -0.00002 0.00000 2.08591 A16 2.08962 -0.00001 -0.00006 -0.00011 -0.00017 2.08945 A17 2.09626 0.00001 0.00000 0.00009 0.00010 2.09636 A18 2.09730 0.00000 0.00005 0.00002 0.00007 2.09737 A19 1.93783 0.00011 -0.00026 -0.00031 -0.00057 1.93727 A20 1.91311 0.00003 0.00006 0.00033 0.00039 1.91350 A21 1.85464 -0.00006 0.00031 -0.00022 0.00009 1.85474 A22 1.92805 0.00019 0.00017 0.00040 0.00057 1.92862 A23 1.95172 0.00031 0.00064 0.00002 0.00066 1.95238 A24 2.00327 -0.00112 -0.00027 0.00001 -0.00027 2.00301 A25 1.90883 -0.00006 -0.00054 0.00010 -0.00044 1.90839 A26 1.88112 0.00037 -0.00035 -0.00006 -0.00041 1.88071 A27 1.78403 0.00034 0.00031 -0.00053 -0.00022 1.78381 A28 1.91704 0.00005 0.00007 0.00011 0.00018 1.91721 A29 2.05654 -0.00056 0.00054 0.00043 0.00097 2.05750 D1 0.00022 -0.00001 0.00005 -0.00027 -0.00022 -0.00001 D2 3.13885 0.00001 0.00008 -0.00039 -0.00031 3.13854 D3 -3.13934 -0.00001 -0.00011 0.00001 -0.00010 -3.13944 D4 -0.00071 0.00001 -0.00008 -0.00010 -0.00018 -0.00089 D5 -0.00219 -0.00001 -0.00004 0.00017 0.00012 -0.00207 D6 -3.14090 0.00000 -0.00024 0.00013 -0.00011 -3.14101 D7 3.13737 -0.00001 0.00011 -0.00011 0.00000 3.13737 D8 -0.00134 0.00000 -0.00008 -0.00015 -0.00023 -0.00158 D9 0.00054 0.00003 0.00012 -0.00011 0.00001 0.00055 D10 -3.12032 0.00001 0.00042 -0.00124 -0.00082 -3.12114 D11 -3.13809 0.00001 0.00009 0.00000 0.00009 -3.13800 D12 0.02424 0.00000 0.00039 -0.00113 -0.00074 0.02350 D13 0.00067 -0.00002 -0.00029 0.00059 0.00030 0.00097 D14 3.11287 -0.00007 0.00065 -0.00004 0.00061 3.11348 D15 3.12046 0.00000 -0.00062 0.00177 0.00115 3.12161 D16 -0.05053 -0.00004 0.00032 0.00114 0.00146 -0.04907 D17 -0.59836 -0.00009 -0.00373 -0.00404 -0.00778 -0.60614 D18 1.44539 -0.00008 -0.00347 -0.00429 -0.00776 1.43763 D19 2.56477 -0.00011 -0.00341 -0.00521 -0.00862 2.55615 D20 -1.67467 -0.00010 -0.00315 -0.00546 -0.00860 -1.68327 D21 -0.00267 0.00000 0.00029 -0.00070 -0.00041 -0.00308 D22 3.13666 -0.00002 0.00028 -0.00076 -0.00048 3.13618 D23 -3.11693 0.00007 -0.00057 -0.00011 -0.00068 -3.11761 D24 0.02240 0.00005 -0.00058 -0.00016 -0.00075 0.02165 D25 -1.90868 0.00017 0.00266 0.00031 0.00297 -1.90570 D26 2.24416 -0.00011 0.00279 -0.00011 0.00268 2.24684 D27 0.22227 -0.00001 0.00212 0.00055 0.00267 0.22495 D28 1.20429 0.00012 0.00357 -0.00030 0.00327 1.20756 D29 -0.92606 -0.00016 0.00370 -0.00073 0.00297 -0.92308 D30 -2.94794 -0.00006 0.00304 -0.00006 0.00297 -2.94497 D31 0.00343 0.00001 -0.00013 0.00032 0.00019 0.00363 D32 -3.14104 0.00000 0.00006 0.00036 0.00042 -3.14062 D33 -3.13590 0.00003 -0.00011 0.00038 0.00026 -3.13564 D34 0.00281 0.00002 0.00008 0.00041 0.00049 0.00330 D35 -0.83678 0.00023 -0.00173 0.00011 -0.00162 -0.83840 D36 1.31941 -0.00001 -0.00197 0.00059 -0.00138 1.31803 D37 -2.95316 0.00022 -0.00257 0.00044 -0.00214 -2.95530 D38 -0.88203 -0.00018 -0.00080 -0.00235 -0.00315 -0.88518 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.016565 0.001800 NO RMS Displacement 0.004073 0.001200 NO Predicted change in Energy=-1.335034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344307 -2.820119 0.169039 2 6 0 -1.971452 -2.835438 -0.067759 3 6 0 -1.259212 -1.635609 -0.263225 4 6 0 -1.949783 -0.413241 -0.216458 5 6 0 -3.335284 -0.408621 0.025054 6 6 0 -4.031105 -1.600923 0.214672 7 1 0 0.657638 -2.573072 0.017228 8 1 0 -3.882417 -3.754464 0.320453 9 1 0 -1.442182 -3.786479 -0.099295 10 6 0 0.202522 -1.729269 -0.538093 11 6 0 -1.287156 0.928762 -0.376054 12 1 0 -3.872237 0.538851 0.066808 13 1 0 -5.103363 -1.584897 0.399934 14 16 0 1.119378 -0.205226 -0.136369 15 1 0 -1.274634 1.474676 0.592805 16 1 0 -1.794536 1.552101 -1.143143 17 1 0 0.366597 -1.941209 -1.614700 18 8 0 0.052601 0.879542 -0.865239 19 8 0 1.083181 -0.037016 1.317347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393212 0.000000 3 C 2.436706 1.408930 0.000000 4 C 2.808267 2.426853 1.404727 0.000000 5 C 2.415809 2.785335 2.428719 1.406400 0.000000 6 C 1.400075 2.417843 2.813002 2.434823 1.393451 7 H 4.012436 2.643516 2.152163 3.393836 4.541842 8 H 1.088802 2.155714 3.422197 3.897066 3.403128 9 H 2.150334 1.088853 2.164854 3.413227 3.874173 10 C 3.777563 2.484147 1.490298 2.543185 3.818024 11 C 4.310812 3.838295 2.567004 1.505163 2.478771 12 H 3.401740 3.875167 3.415420 2.163920 1.089847 13 H 2.161796 3.404622 3.901262 3.420202 2.156447 14 S 5.182222 4.059058 2.778449 3.077244 4.462223 15 H 4.786270 4.415765 3.225972 2.162166 2.848759 16 H 4.820780 4.520868 3.349974 2.178398 2.753728 17 H 4.210109 2.942643 2.136149 3.107311 4.329150 18 O 5.127983 4.305095 2.899872 2.470172 3.732258 19 O 5.354149 4.368119 3.246615 3.419498 4.618543 6 7 8 9 10 6 C 0.000000 7 H 4.792533 0.000000 8 H 2.161258 4.701036 0.000000 9 H 3.402609 2.427999 2.476280 0.000000 10 C 4.301944 1.107933 4.639531 2.670151 0.000000 11 C 3.778560 4.024889 5.399362 4.725899 3.051315 12 H 2.150753 5.496025 4.300814 4.963994 4.702545 13 H 1.088263 5.857652 2.490793 4.301213 5.390097 14 S 5.347773 2.417331 6.150100 4.403219 1.823380 15 H 4.147340 4.522082 5.849668 5.309126 3.704886 16 H 4.097251 4.937274 5.887359 5.451074 3.888665 17 H 4.775163 1.774020 5.008676 2.995523 1.109470 18 O 4.898527 3.614604 6.193888 4.959113 2.633514 19 O 5.460551 2.881488 6.282546 4.737384 2.661190 11 12 13 14 15 11 C 0.000000 12 H 2.651565 0.000000 13 H 4.635091 2.477287 0.000000 14 S 2.671101 5.050856 6.396375 0.000000 15 H 1.112146 2.810690 4.904829 3.014143 0.000000 16 H 1.111041 2.609118 4.813541 3.548617 1.813783 17 H 3.536365 5.190942 5.840049 2.401204 4.385771 18 O 1.427121 4.048349 5.853040 1.687005 2.059521 19 O 3.069012 5.143115 6.442895 1.463863 2.893003 16 17 18 19 16 H 0.000000 17 H 4.134740 0.000000 18 O 1.985316 2.935460 0.000000 19 O 4.106161 3.568801 2.581832 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 2.956233 -0.860903 -0.130198 2 6 0 1.717399 -1.443463 0.128554 3 6 0 0.558175 -0.651626 0.248033 4 6 0 0.661884 0.741672 0.102350 5 6 0 1.916796 1.319644 -0.160527 6 6 0 3.057864 0.528007 -0.274461 7 1 0 -0.770507 -2.334862 0.066023 8 1 0 3.843993 -1.484530 -0.222182 9 1 0 1.644040 -2.524422 0.236937 10 6 0 -0.728240 -1.339997 0.551795 11 6 0 -0.512537 1.680273 0.175019 12 1 0 1.998796 2.399929 -0.278964 13 1 0 4.023718 0.986651 -0.477162 14 16 0 -2.200853 -0.386147 0.055518 15 1 0 -0.740613 2.097379 -0.830403 16 1 0 -0.332482 2.513920 0.887076 17 1 0 -0.804144 -1.523616 1.643330 18 8 0 -1.711190 1.099433 0.687395 19 8 0 -2.215635 -0.323651 -1.406936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1458075 0.7377118 0.6163609 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1510525143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000138 -0.000288 0.000157 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780076315758E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042994 0.000029531 0.000013249 2 6 0.000066319 -0.000010929 -0.000006081 3 6 -0.000071960 -0.000049882 0.000025523 4 6 0.000004235 0.000008966 -0.000105514 5 6 -0.000002750 0.000045672 0.000017116 6 6 0.000003734 -0.000041249 -0.000004630 7 1 0.000021123 -0.000030615 -0.000026374 8 1 0.000004297 0.000001824 -0.000001306 9 1 -0.000013935 -0.000002215 -0.000005588 10 6 0.000048400 0.000197642 0.000040716 11 6 0.000058268 0.000150756 0.000228730 12 1 -0.000007118 -0.000006514 -0.000000729 13 1 0.000002364 0.000003227 0.000004884 14 16 -0.000032945 -0.000122520 0.000009286 15 1 -0.000056755 -0.000048945 -0.000037005 16 1 -0.000015047 -0.000060192 -0.000038799 17 1 0.000029102 -0.000080720 -0.000022963 18 8 -0.000010858 0.000011128 -0.000120085 19 8 0.000016520 0.000005033 0.000029571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228730 RMS 0.000060312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348760 RMS 0.000067885 Search for a local minimum. Step number 68 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 68 DE= -1.28D-06 DEPred=-1.34D-06 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.3332D-01 5.6495D-02 Trust test= 9.57D-01 RLast= 1.88D-02 DXMaxT set to 1.39D-01 ITU= 1 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 0 ITU= -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00062 0.00771 0.01375 0.01906 0.01977 Eigenvalues --- 0.02007 0.02134 0.02159 0.02223 0.02338 Eigenvalues --- 0.02492 0.05824 0.06133 0.08160 0.10719 Eigenvalues --- 0.11087 0.12890 0.15307 0.15853 0.15992 Eigenvalues --- 0.16001 0.16052 0.16601 0.17289 0.21544 Eigenvalues --- 0.22014 0.22423 0.23920 0.25700 0.27020 Eigenvalues --- 0.29149 0.31627 0.33261 0.33637 0.33687 Eigenvalues --- 0.33714 0.33773 0.35447 0.38469 0.40011 Eigenvalues --- 0.41215 0.41913 0.42164 0.45440 0.48274 Eigenvalues --- 0.48526 0.51137 0.64557 0.96326 1.16517 Eigenvalues --- 10.34447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.44932257D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12600 -0.05994 -0.17251 0.05694 0.04951 Iteration 1 RMS(Cart)= 0.00269492 RMS(Int)= 0.00000353 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00005 -0.00002 -0.00001 -0.00003 2.63276 R2 2.64576 0.00001 0.00002 0.00000 0.00002 2.64578 R3 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R4 2.66249 -0.00002 0.00001 0.00006 0.00006 2.66255 R5 2.05763 0.00000 0.00001 -0.00002 -0.00001 2.05763 R6 2.65455 -0.00004 -0.00007 0.00005 -0.00002 2.65453 R7 2.81626 0.00009 -0.00003 0.00018 0.00014 2.81640 R8 2.65771 0.00000 -0.00003 0.00011 0.00008 2.65779 R9 2.84435 -0.00008 0.00000 0.00005 0.00005 2.84439 R10 2.63324 0.00003 -0.00001 -0.00004 -0.00004 2.63320 R11 2.05951 0.00000 0.00001 0.00000 0.00000 2.05951 R12 2.05652 0.00000 0.00000 -0.00001 -0.00001 2.05651 R13 2.09369 0.00002 0.00006 0.00012 0.00018 2.09387 R14 2.09659 0.00004 -0.00003 0.00017 0.00013 2.09673 R15 2.10165 -0.00006 0.00001 -0.00019 -0.00019 2.10146 R16 2.09956 0.00000 -0.00011 0.00012 0.00002 2.09958 R17 2.69687 0.00001 -0.00013 0.00014 0.00001 2.69688 R18 3.18798 0.00008 -0.00019 0.00034 0.00016 3.18813 R19 2.76630 0.00003 0.00006 0.00011 0.00017 2.76647 A1 2.09265 0.00002 -0.00002 0.00006 0.00005 2.09270 A2 2.09578 -0.00001 0.00000 0.00000 0.00000 2.09578 A3 2.09475 -0.00001 0.00001 -0.00006 -0.00005 2.09470 A4 2.10871 -0.00004 0.00002 -0.00003 -0.00001 2.10870 A5 2.08691 0.00001 0.00000 -0.00001 -0.00001 2.08690 A6 2.08756 0.00003 -0.00001 0.00004 0.00003 2.08758 A7 2.08048 0.00001 -0.00001 -0.00003 -0.00004 2.08044 A8 2.05771 0.00011 -0.00007 -0.00028 -0.00034 2.05736 A9 2.14481 -0.00012 0.00008 0.00031 0.00039 2.14520 A10 2.08619 0.00006 0.00002 0.00004 0.00006 2.08625 A11 2.16024 -0.00022 -0.00003 -0.00002 -0.00005 2.16019 A12 2.03641 0.00016 0.00001 -0.00002 -0.00002 2.03640 A13 2.10888 -0.00006 0.00001 -0.00005 -0.00004 2.10883 A14 2.08840 0.00004 -0.00002 0.00004 0.00003 2.08843 A15 2.08591 0.00002 0.00000 0.00001 0.00001 2.08592 A16 2.08945 0.00001 -0.00002 0.00001 0.00000 2.08945 A17 2.09636 0.00000 0.00001 -0.00003 -0.00002 2.09634 A18 2.09737 -0.00001 0.00001 0.00002 0.00003 2.09739 A19 1.93727 0.00002 -0.00013 -0.00031 -0.00043 1.93684 A20 1.91350 0.00002 -0.00004 0.00010 0.00006 1.91356 A21 1.85474 -0.00006 -0.00002 -0.00059 -0.00061 1.85413 A22 1.92862 0.00003 -0.00003 0.00014 0.00011 1.92874 A23 1.95238 0.00004 0.00001 -0.00034 -0.00033 1.95205 A24 2.00301 -0.00035 -0.00007 -0.00053 -0.00060 2.00240 A25 1.90839 0.00001 0.00015 0.00016 0.00032 1.90871 A26 1.88071 0.00019 0.00013 0.00061 0.00073 1.88144 A27 1.78381 0.00010 -0.00019 0.00000 -0.00019 1.78362 A28 1.91721 0.00003 -0.00004 -0.00025 -0.00028 1.91693 A29 2.05750 -0.00020 -0.00007 -0.00014 -0.00021 2.05730 D1 -0.00001 0.00000 -0.00006 0.00020 0.00014 0.00013 D2 3.13854 0.00000 -0.00009 0.00029 0.00021 3.13875 D3 -3.13944 0.00000 0.00006 0.00002 0.00008 -3.13936 D4 -0.00089 0.00000 0.00003 0.00012 0.00015 -0.00074 D5 -0.00207 0.00000 0.00012 -0.00001 0.00011 -0.00196 D6 -3.14101 0.00000 0.00014 -0.00002 0.00012 -3.14089 D7 3.13737 0.00000 0.00000 0.00016 0.00016 3.13753 D8 -0.00158 0.00000 0.00002 0.00016 0.00018 -0.00140 D9 0.00055 0.00000 -0.00016 -0.00024 -0.00040 0.00015 D10 -3.12114 -0.00001 -0.00037 -0.00010 -0.00047 -3.12161 D11 -3.13800 0.00000 -0.00014 -0.00033 -0.00047 -3.13847 D12 0.02350 -0.00001 -0.00034 -0.00020 -0.00054 0.02296 D13 0.00097 0.00000 0.00032 0.00009 0.00041 0.00139 D14 3.11348 -0.00002 -0.00004 0.00018 0.00014 3.11362 D15 3.12161 0.00002 0.00054 -0.00006 0.00048 3.12209 D16 -0.04907 -0.00001 0.00017 0.00004 0.00021 -0.04886 D17 -0.60614 0.00001 -0.00102 -0.00294 -0.00396 -0.61010 D18 1.43763 -0.00004 -0.00114 -0.00379 -0.00493 1.43269 D19 2.55615 0.00000 -0.00123 -0.00280 -0.00403 2.55212 D20 -1.68327 -0.00005 -0.00135 -0.00365 -0.00500 -1.68827 D21 -0.00308 -0.00001 -0.00027 0.00010 -0.00017 -0.00325 D22 3.13618 -0.00001 -0.00028 0.00010 -0.00019 3.13599 D23 -3.11761 0.00002 0.00007 0.00001 0.00008 -3.11753 D24 0.02165 0.00002 0.00006 0.00001 0.00007 0.02172 D25 -1.90570 0.00004 0.00070 0.00247 0.00317 -1.90253 D26 2.24684 -0.00003 0.00052 0.00239 0.00291 2.24975 D27 0.22495 0.00005 0.00080 0.00299 0.00379 0.22873 D28 1.20756 0.00001 0.00035 0.00256 0.00291 1.21047 D29 -0.92308 -0.00005 0.00016 0.00249 0.00265 -0.92043 D30 -2.94497 0.00003 0.00044 0.00308 0.00352 -2.94145 D31 0.00363 0.00000 0.00005 -0.00014 -0.00009 0.00354 D32 -3.14062 0.00000 0.00003 -0.00013 -0.00010 -3.14072 D33 -3.13564 0.00001 0.00006 -0.00014 -0.00008 -3.13571 D34 0.00330 0.00000 0.00004 -0.00013 -0.00009 0.00321 D35 -0.83840 0.00005 -0.00075 -0.00267 -0.00341 -0.84181 D36 1.31803 -0.00001 -0.00073 -0.00239 -0.00312 1.31491 D37 -2.95530 0.00012 -0.00060 -0.00197 -0.00256 -2.95786 D38 -0.88518 -0.00004 -0.00017 -0.00002 -0.00019 -0.88537 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009463 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-2.722112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344750 -2.820202 0.167726 2 6 0 -1.971811 -2.835439 -0.068505 3 6 0 -1.259415 -1.635479 -0.262832 4 6 0 -1.950081 -0.413179 -0.215964 5 6 0 -3.335720 -0.408641 0.025001 6 6 0 -4.031582 -1.601027 0.213772 7 1 0 0.657339 -2.571354 0.022236 8 1 0 -3.882966 -3.754609 0.318334 9 1 0 -1.442610 -3.786498 -0.100547 10 6 0 0.202593 -1.729498 -0.536528 11 6 0 -1.287353 0.928921 -0.374561 12 1 0 -3.872693 0.538811 0.067001 13 1 0 -5.103891 -1.585131 0.398712 14 16 0 1.119912 -0.204397 -0.140105 15 1 0 -1.272471 1.473106 0.595123 16 1 0 -1.796291 1.553461 -1.139650 17 1 0 0.367441 -1.946130 -1.612154 18 8 0 0.050998 0.879346 -0.867557 19 8 0 1.087601 -0.033714 1.313504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393198 0.000000 3 C 2.436713 1.408962 0.000000 4 C 2.808216 2.426842 1.404718 0.000000 5 C 2.415797 2.785380 2.428790 1.406442 0.000000 6 C 1.400088 2.417874 2.813049 2.434811 1.393429 7 H 4.012457 2.643937 2.151993 3.393096 4.541130 8 H 1.088796 2.155698 3.422205 3.897008 3.403091 9 H 2.150311 1.088849 2.164897 3.413229 3.874216 10 C 3.777466 2.483985 1.490375 2.543514 3.818329 11 C 4.310786 3.838301 2.566984 1.505189 2.478816 12 H 3.401740 3.875213 3.415486 2.163975 1.089848 13 H 2.161789 3.404628 3.901303 3.420207 2.156436 14 S 5.183667 4.060327 2.779254 3.078019 4.463365 15 H 4.786387 4.415092 3.224834 2.162195 2.850089 16 H 4.820362 4.521129 3.350580 2.178192 2.752471 17 H 4.208603 2.940378 2.136314 3.109694 4.330999 18 O 5.127336 4.304633 2.899521 2.469719 3.731679 19 O 5.359390 4.372598 3.249458 3.422102 4.622401 6 7 8 9 10 6 C 0.000000 7 H 4.792098 0.000000 8 H 2.161235 4.701291 0.000000 9 H 3.402625 2.429287 2.476250 0.000000 10 C 4.302057 1.108031 4.639359 2.669835 0.000000 11 C 3.778567 4.023829 5.399330 4.725924 3.051781 12 H 2.150742 5.495118 4.300782 4.964037 4.702917 13 H 1.088256 5.857145 2.490734 4.301192 5.390203 14 S 5.349177 2.417191 6.151663 4.404489 1.823337 15 H 4.148302 4.517746 5.849812 5.308138 3.703123 16 H 4.096227 4.938055 5.886896 5.451605 3.890645 17 H 4.775407 1.773747 5.006330 2.991354 1.109539 18 O 4.897855 3.614791 6.193218 4.958757 2.634128 19 O 5.465521 2.879604 6.288240 4.741824 2.661117 11 12 13 14 15 11 C 0.000000 12 H 2.651630 0.000000 13 H 4.635124 2.477299 0.000000 14 S 2.671011 5.051866 6.397849 0.000000 15 H 1.112046 2.813000 4.906238 3.012984 0.000000 16 H 1.111049 2.607099 4.812228 3.548717 1.813913 17 H 3.540607 5.193576 5.840324 2.401411 4.387774 18 O 1.427125 4.047803 5.852347 1.687087 2.059989 19 O 3.068655 5.146462 6.448125 1.463952 2.890765 16 17 18 19 16 H 0.000000 17 H 4.141514 0.000000 18 O 1.985181 2.939027 0.000000 19 O 4.105354 3.568675 2.581716 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 2.957057 -0.860855 -0.129705 2 6 0 1.718081 -1.443609 0.127853 3 6 0 0.558622 -0.651912 0.246352 4 6 0 0.662429 0.741444 0.101376 5 6 0 1.917533 1.319634 -0.160327 6 6 0 3.058717 0.528106 -0.273579 7 1 0 -0.770465 -2.333953 0.058364 8 1 0 3.844972 -1.484350 -0.221017 9 1 0 1.644799 -2.524582 0.236118 10 6 0 -0.727915 -1.341027 0.548282 11 6 0 -0.512162 1.679932 0.173285 12 1 0 1.999551 2.399959 -0.278384 13 1 0 4.024699 0.986826 -0.475461 14 16 0 -2.201405 -0.385820 0.057400 15 1 0 -0.741393 2.094966 -0.832621 16 1 0 -0.331379 2.514792 0.883746 17 1 0 -0.802755 -1.529888 1.639065 18 8 0 -1.709557 1.099311 0.688854 19 8 0 -2.220409 -0.321928 -1.405033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1470641 0.7372913 0.6159574 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1312420016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000180 0.000064 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) = -0.780080386869E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045159 0.000026163 0.000005883 2 6 0.000055495 0.000001236 -0.000009795 3 6 -0.000036463 -0.000024690 0.000008741 4 6 -0.000005615 -0.000002305 -0.000048701 5 6 0.000028439 0.000035778 0.000007436 6 6 0.000004444 -0.000046422 0.000000621 7 1 0.000015756 -0.000009301 -0.000013724 8 1 0.000003153 -0.000003473 0.000000554 9 1 -0.000011042 -0.000001143 0.000001850 10 6 0.000038771 0.000137987 0.000030355 11 6 0.000050973 0.000066817 0.000131598 12 1 -0.000002861 -0.000007197 -0.000003931 13 1 -0.000001940 0.000003645 0.000003090 14 16 -0.000078833 -0.000095377 0.000033355 15 1 -0.000026921 -0.000030749 -0.000024792 16 1 -0.000013646 -0.000023465 -0.000022434 17 1 0.000011173 -0.000031257 0.000004752 18 8 0.000008928 0.000014518 -0.000076193 19 8 0.000005346 -0.000010763 -0.000028665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137987 RMS 0.000039611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381478 RMS 0.000077518 Search for a local minimum. Step number 69 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 68 69 DE= -4.07D-07 DEPred=-2.72D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.32D-02 DXMaxT set to 1.39D-01 ITU= 0 1 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 1 ITU= 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 ITU= -1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00067 0.00762 0.01372 0.01884 0.01961 Eigenvalues --- 0.02005 0.02135 0.02160 0.02219 0.02314 Eigenvalues --- 0.02468 0.05364 0.05977 0.07214 0.10044 Eigenvalues --- 0.11171 0.12489 0.15300 0.15502 0.15954 Eigenvalues --- 0.16001 0.16007 0.16695 0.17355 0.21573 Eigenvalues --- 0.22014 0.22588 0.23772 0.25260 0.26940 Eigenvalues --- 0.29186 0.30638 0.32926 0.33635 0.33686 Eigenvalues --- 0.33710 0.33737 0.35475 0.38476 0.39095 Eigenvalues --- 0.41235 0.41878 0.42161 0.45991 0.48349 Eigenvalues --- 0.48806 0.51072 0.64967 0.97078 1.16452 Eigenvalues --- 8.22631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-2.30998940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76419 -0.71664 -0.14809 0.09972 0.00081 Iteration 1 RMS(Cart)= 0.00183878 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63276 0.00005 0.00000 0.00005 0.00005 2.63281 R2 2.64578 0.00001 0.00000 -0.00004 -0.00005 2.64573 R3 2.05753 0.00000 -0.00001 0.00002 0.00000 2.05753 R4 2.66255 -0.00002 0.00003 -0.00002 0.00001 2.66256 R5 2.05763 0.00000 -0.00001 -0.00001 -0.00002 2.05761 R6 2.65453 -0.00008 0.00002 -0.00005 -0.00003 2.65450 R7 2.81640 0.00005 0.00010 0.00001 0.00011 2.81651 R8 2.65779 -0.00003 0.00006 -0.00008 -0.00002 2.65777 R9 2.84439 -0.00010 0.00002 0.00007 0.00009 2.84448 R10 2.63320 0.00004 -0.00001 0.00006 0.00004 2.63324 R11 2.05951 0.00000 0.00000 -0.00001 -0.00002 2.05950 R12 2.05651 0.00000 -0.00001 0.00002 0.00001 2.05651 R13 2.09387 0.00001 0.00011 0.00007 0.00018 2.09406 R14 2.09673 0.00000 0.00014 -0.00005 0.00009 2.09682 R15 2.10146 -0.00004 -0.00017 -0.00007 -0.00024 2.10122 R16 2.09958 0.00001 0.00004 0.00000 0.00004 2.09962 R17 2.69688 -0.00003 0.00010 -0.00008 0.00002 2.69690 R18 3.18813 0.00002 0.00015 0.00001 0.00016 3.18830 R19 2.76647 -0.00003 0.00010 -0.00008 0.00002 2.76649 A1 2.09270 0.00001 0.00004 -0.00003 0.00002 2.09271 A2 2.09578 -0.00001 -0.00001 -0.00002 -0.00003 2.09575 A3 2.09470 0.00000 -0.00003 0.00005 0.00002 2.09472 A4 2.10870 -0.00004 -0.00003 0.00000 -0.00003 2.10867 A5 2.08690 0.00001 -0.00002 -0.00005 -0.00007 2.08683 A6 2.08758 0.00003 0.00004 0.00006 0.00010 2.08768 A7 2.08044 0.00001 -0.00002 0.00003 0.00001 2.08044 A8 2.05736 0.00013 -0.00015 0.00000 -0.00015 2.05721 A9 2.14520 -0.00015 0.00017 -0.00002 0.00015 2.14535 A10 2.08625 0.00007 0.00003 -0.00001 0.00002 2.08627 A11 2.16019 -0.00027 0.00002 -0.00008 -0.00006 2.16013 A12 2.03640 0.00021 -0.00006 0.00009 0.00003 2.03643 A13 2.10883 -0.00005 -0.00004 0.00002 -0.00002 2.10881 A14 2.08843 0.00003 0.00004 0.00000 0.00004 2.08847 A15 2.08592 0.00002 0.00000 -0.00002 -0.00002 2.08590 A16 2.08945 0.00000 0.00001 0.00000 0.00000 2.08946 A17 2.09634 0.00000 -0.00001 0.00003 0.00001 2.09635 A18 2.09739 -0.00001 0.00001 -0.00002 -0.00002 2.09737 A19 1.93684 0.00002 -0.00021 -0.00004 -0.00025 1.93659 A20 1.91356 0.00001 0.00013 -0.00010 0.00002 1.91358 A21 1.85413 -0.00003 -0.00055 -0.00010 -0.00066 1.85347 A22 1.92874 0.00003 0.00014 -0.00017 -0.00002 1.92871 A23 1.95205 0.00010 -0.00039 0.00003 -0.00037 1.95168 A24 2.00240 -0.00038 -0.00034 -0.00009 -0.00044 2.00197 A25 1.90871 -0.00001 0.00023 0.00020 0.00043 1.90914 A26 1.88144 0.00018 0.00051 0.00007 0.00059 1.88203 A27 1.78362 0.00010 -0.00013 -0.00001 -0.00014 1.78348 A28 1.91693 0.00002 -0.00019 -0.00004 -0.00023 1.91670 A29 2.05730 -0.00027 -0.00015 -0.00036 -0.00051 2.05679 D1 0.00013 0.00000 0.00010 -0.00003 0.00008 0.00021 D2 3.13875 -0.00001 0.00015 -0.00010 0.00005 3.13880 D3 -3.13936 0.00000 0.00004 0.00008 0.00011 -3.13925 D4 -0.00074 0.00000 0.00008 0.00000 0.00008 -0.00066 D5 -0.00196 0.00000 0.00001 0.00008 0.00009 -0.00187 D6 -3.14089 0.00001 0.00003 0.00006 0.00009 -3.14080 D7 3.13753 0.00000 0.00008 -0.00002 0.00005 3.13759 D8 -0.00140 0.00000 0.00010 -0.00004 0.00006 -0.00134 D9 0.00015 0.00000 -0.00020 -0.00006 -0.00026 -0.00011 D10 -3.12161 -0.00002 -0.00032 -0.00015 -0.00046 -3.12207 D11 -3.13847 0.00000 -0.00024 0.00001 -0.00023 -3.13870 D12 0.02296 -0.00001 -0.00036 -0.00007 -0.00044 0.02253 D13 0.00139 0.00001 0.00017 0.00010 0.00027 0.00166 D14 3.11362 -0.00001 -0.00002 -0.00008 -0.00009 3.11352 D15 3.12209 0.00003 0.00030 0.00019 0.00049 3.12258 D16 -0.04886 0.00001 0.00011 0.00001 0.00012 -0.04874 D17 -0.61010 0.00001 -0.00197 -0.00069 -0.00267 -0.61277 D18 1.43269 -0.00001 -0.00270 -0.00091 -0.00361 1.42908 D19 2.55212 -0.00001 -0.00210 -0.00078 -0.00288 2.54924 D20 -1.68827 -0.00003 -0.00282 -0.00100 -0.00382 -1.69209 D21 -0.00325 -0.00001 -0.00006 -0.00005 -0.00011 -0.00336 D22 3.13599 -0.00001 -0.00006 0.00002 -0.00004 3.13595 D23 -3.11753 0.00001 0.00011 0.00012 0.00023 -3.11730 D24 0.02172 0.00002 0.00011 0.00019 0.00030 0.02202 D25 -1.90253 0.00007 0.00130 0.00119 0.00249 -1.90004 D26 2.24975 -0.00001 0.00117 0.00103 0.00220 2.25195 D27 0.22873 0.00005 0.00184 0.00109 0.00293 0.23166 D28 1.21047 0.00005 0.00112 0.00102 0.00213 1.21260 D29 -0.92043 -0.00003 0.00099 0.00086 0.00185 -0.91859 D30 -2.94145 0.00003 0.00166 0.00092 0.00257 -2.93888 D31 0.00354 0.00000 -0.00003 -0.00004 -0.00007 0.00347 D32 -3.14072 0.00000 -0.00006 -0.00002 -0.00008 -3.14080 D33 -3.13571 0.00000 -0.00003 -0.00011 -0.00014 -3.13585 D34 0.00321 0.00000 -0.00005 -0.00009 -0.00014 0.00307 D35 -0.84181 0.00012 -0.00157 -0.00121 -0.00278 -0.84460 D36 1.31491 0.00003 -0.00123 -0.00144 -0.00267 1.31224 D37 -2.95786 0.00013 -0.00082 -0.00119 -0.00201 -2.95988 D38 -0.88537 0.00000 -0.00019 0.00057 0.00038 -0.88499 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.006645 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy=-1.625685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345047 -2.820240 0.166852 2 6 0 -1.972030 -2.835432 -0.069087 3 6 0 -1.259571 -1.635389 -0.262708 4 6 0 -1.950266 -0.413126 -0.215744 5 6 0 -3.335943 -0.408630 0.024936 6 6 0 -4.031855 -1.601093 0.213209 7 1 0 0.657268 -2.569964 0.025639 8 1 0 -3.883290 -3.754706 0.317016 9 1 0 -1.442930 -3.786529 -0.101404 10 6 0 0.202655 -1.729504 -0.535523 11 6 0 -1.287362 0.929038 -0.373511 12 1 0 -3.872952 0.538787 0.067053 13 1 0 -5.104192 -1.585230 0.398005 14 16 0 1.120077 -0.203866 -0.142556 15 1 0 -1.270678 1.471720 0.596839 16 1 0 -1.797499 1.554457 -1.137112 17 1 0 0.368081 -1.949646 -1.610397 18 8 0 0.049915 0.879178 -0.869413 19 8 0 1.089868 -0.031477 1.310910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393224 0.000000 3 C 2.436719 1.408968 0.000000 4 C 2.808201 2.426840 1.404704 0.000000 5 C 2.415799 2.785403 2.428785 1.406431 0.000000 6 C 1.400062 2.417885 2.813047 2.434806 1.393452 7 H 4.012618 2.644362 2.151940 3.392558 4.540605 8 H 1.088798 2.155703 3.422204 3.896995 3.403105 9 H 2.150284 1.088841 2.164958 3.413255 3.874230 10 C 3.777463 2.483927 1.490433 2.543655 3.818442 11 C 4.310817 3.838318 2.566970 1.505236 2.478871 12 H 3.401720 3.875228 3.415485 2.163985 1.089839 13 H 2.161776 3.404647 3.901303 3.420200 2.156449 14 S 5.184446 4.060993 2.779644 3.078336 4.463866 15 H 4.786315 4.414398 3.223828 2.162123 2.850984 16 H 4.820082 4.521312 3.350979 2.177989 2.751522 17 H 4.207596 2.938771 2.136417 3.111380 4.332302 18 O 5.126919 4.304313 2.899292 2.469424 3.731266 19 O 5.362325 4.375131 3.250949 3.423265 4.624259 6 7 8 9 10 6 C 0.000000 7 H 4.791844 0.000000 8 H 2.161226 4.701614 0.000000 9 H 3.402594 2.430432 2.476175 0.000000 10 C 4.302112 1.108129 4.639312 2.669787 0.000000 11 C 3.778630 4.022925 5.399364 4.725973 3.051925 12 H 2.150743 5.494446 4.300775 4.964044 4.703064 13 H 1.088259 5.856857 2.490741 4.301158 5.390261 14 S 5.349880 2.416796 6.152508 4.405244 1.823090 15 H 4.148909 4.514250 5.849749 5.307202 3.701457 16 H 4.095510 4.938493 5.886613 5.452021 3.891904 17 H 4.775612 1.773425 5.004730 2.988471 1.109587 18 O 4.897414 3.614772 6.192786 4.958553 2.634394 19 O 5.468152 2.878017 6.291467 4.744482 2.660781 11 12 13 14 15 11 C 0.000000 12 H 2.651729 0.000000 13 H 4.635188 2.477282 0.000000 14 S 2.670689 5.052307 6.398586 0.000000 15 H 1.111917 2.814759 4.907169 3.011645 0.000000 16 H 1.111069 2.605591 4.811282 3.548675 1.814104 17 H 3.543615 5.195431 5.840570 2.401626 4.388983 18 O 1.427135 4.047434 5.851878 1.687173 2.060332 19 O 3.067749 5.148005 6.450885 1.463965 2.888195 16 17 18 19 16 H 0.000000 17 H 4.146381 0.000000 18 O 1.985095 2.941519 0.000000 19 O 4.104251 3.568527 2.581589 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 2.957586 -0.860696 -0.129353 2 6 0 1.718522 -1.443660 0.127447 3 6 0 0.558899 -0.652099 0.245332 4 6 0 0.662671 0.741293 0.100835 5 6 0 1.917829 1.319681 -0.160117 6 6 0 3.059164 0.528272 -0.272965 7 1 0 -0.770600 -2.333264 0.053067 8 1 0 3.845607 -1.484097 -0.220298 9 1 0 1.645404 -2.524652 0.235547 10 6 0 -0.727783 -1.341673 0.545879 11 6 0 -0.512176 1.679588 0.172063 12 1 0 1.999836 2.400035 -0.277845 13 1 0 4.025185 0.987138 -0.474338 14 16 0 -2.201635 -0.385699 0.058509 15 1 0 -0.742226 2.092831 -0.834251 16 1 0 -0.330855 2.515378 0.881325 17 1 0 -0.801826 -1.534437 1.636083 18 8 0 -1.708580 1.099080 0.690081 19 8 0 -2.222999 -0.320577 -1.403851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1479493 0.7370812 0.6157540 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1246689233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000100 0.000022 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082155303E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022498 0.000012597 0.000001902 2 6 0.000032210 0.000011855 -0.000010192 3 6 0.000003642 -0.000028641 0.000006050 4 6 -0.000004118 0.000005817 -0.000002238 5 6 0.000018131 0.000012395 -0.000003272 6 6 0.000002019 -0.000022415 -0.000000130 7 1 -0.000002730 -0.000001079 -0.000002560 8 1 0.000002564 -0.000002462 -0.000000642 9 1 -0.000003386 0.000001948 0.000003000 10 6 0.000010807 0.000005860 0.000014107 11 6 0.000018031 -0.000009487 0.000017028 12 1 -0.000001743 -0.000003384 -0.000001833 13 1 -0.000001192 0.000003623 0.000001552 14 16 -0.000048761 -0.000033009 -0.000004149 15 1 -0.000005127 0.000005678 -0.000000686 16 1 -0.000008023 0.000010398 0.000001317 17 1 0.000001154 0.000019508 0.000016786 18 8 0.000008438 0.000016201 -0.000027034 19 8 0.000000582 -0.000005403 -0.000009006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048761 RMS 0.000013621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146932 RMS 0.000030367 Search for a local minimum. Step number 70 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 68 69 70 DE= -1.77D-07 DEPred=-1.63D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 9.97D-03 DXMaxT set to 1.39D-01 ITU= 0 0 1 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 1 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00049 0.00867 0.01340 0.01912 0.01964 Eigenvalues --- 0.02003 0.02134 0.02158 0.02214 0.02321 Eigenvalues --- 0.02484 0.05449 0.05954 0.07066 0.09780 Eigenvalues --- 0.11188 0.12582 0.15308 0.15398 0.15939 Eigenvalues --- 0.16001 0.16010 0.16652 0.17327 0.21609 Eigenvalues --- 0.22014 0.22545 0.23768 0.25007 0.26767 Eigenvalues --- 0.29172 0.30792 0.32905 0.33637 0.33686 Eigenvalues --- 0.33711 0.33728 0.35532 0.38347 0.38821 Eigenvalues --- 0.41632 0.41854 0.42235 0.45864 0.48370 Eigenvalues --- 0.48758 0.51049 0.65834 0.97152 1.21186 Eigenvalues --- 6.51155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-3.95834091D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02864 0.09397 -0.12224 -0.00716 0.00679 Iteration 1 RMS(Cart)= 0.00084367 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 0.00002 0.00000 0.00003 0.00003 2.63284 R2 2.64573 0.00000 0.00000 -0.00003 -0.00003 2.64570 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66256 -0.00002 0.00001 -0.00004 -0.00003 2.66253 R5 2.05761 0.00000 0.00000 0.00000 -0.00001 2.05760 R6 2.65450 -0.00001 0.00000 0.00004 0.00004 2.65454 R7 2.81651 0.00000 0.00002 -0.00002 0.00000 2.81651 R8 2.65777 -0.00002 0.00001 -0.00003 -0.00002 2.65775 R9 2.84448 -0.00003 0.00001 0.00000 0.00001 2.84449 R10 2.63324 0.00001 0.00000 0.00003 0.00002 2.63327 R11 2.05950 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R13 2.09406 0.00000 0.00003 0.00001 0.00004 2.09410 R14 2.09682 -0.00002 0.00002 0.00000 0.00002 2.09684 R15 2.10122 0.00000 -0.00003 0.00002 -0.00001 2.10121 R16 2.09962 0.00001 0.00001 0.00000 0.00001 2.09963 R17 2.69690 -0.00002 0.00001 0.00000 0.00001 2.69690 R18 3.18830 -0.00001 0.00003 0.00001 0.00004 3.18833 R19 2.76649 -0.00001 0.00002 0.00003 0.00005 2.76654 A1 2.09271 0.00000 0.00001 -0.00001 0.00000 2.09272 A2 2.09575 -0.00001 0.00000 -0.00002 -0.00003 2.09572 A3 2.09472 0.00000 -0.00001 0.00003 0.00002 2.09474 A4 2.10867 -0.00001 0.00000 0.00002 0.00001 2.10868 A5 2.08683 0.00000 0.00000 -0.00003 -0.00003 2.08680 A6 2.08768 0.00001 0.00001 0.00001 0.00002 2.08770 A7 2.08044 0.00000 0.00000 -0.00001 -0.00002 2.08043 A8 2.05721 0.00003 -0.00004 -0.00006 -0.00010 2.05711 A9 2.14535 -0.00004 0.00004 0.00008 0.00012 2.14547 A10 2.08627 0.00002 0.00001 0.00000 0.00000 2.08627 A11 2.16013 -0.00009 0.00000 0.00000 0.00000 2.16013 A12 2.03643 0.00007 0.00000 0.00000 0.00000 2.03642 A13 2.10881 -0.00002 -0.00001 0.00001 0.00001 2.10882 A14 2.08847 0.00001 0.00001 0.00001 0.00002 2.08849 A15 2.08590 0.00000 0.00000 -0.00002 -0.00002 2.08587 A16 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A17 2.09635 0.00000 0.00000 0.00003 0.00003 2.09638 A18 2.09737 0.00000 0.00000 -0.00002 -0.00002 2.09735 A19 1.93659 0.00000 -0.00005 -0.00003 -0.00008 1.93650 A20 1.91358 0.00001 0.00001 -0.00001 0.00000 1.91359 A21 1.85347 0.00000 -0.00010 0.00001 -0.00009 1.85338 A22 1.92871 0.00001 0.00002 0.00001 0.00003 1.92874 A23 1.95168 0.00006 -0.00006 0.00008 0.00002 1.95170 A24 2.00197 -0.00015 -0.00008 -0.00015 -0.00023 2.00174 A25 1.90914 -0.00002 0.00005 -0.00006 0.00000 1.90914 A26 1.88203 0.00007 0.00010 0.00008 0.00019 1.88222 A27 1.78348 0.00003 -0.00003 0.00003 0.00001 1.78349 A28 1.91670 0.00001 -0.00004 -0.00007 -0.00011 1.91658 A29 2.05679 -0.00012 -0.00004 -0.00019 -0.00023 2.05655 D1 0.00021 0.00000 0.00002 -0.00001 0.00001 0.00022 D2 3.13880 -0.00001 0.00003 -0.00002 0.00001 3.13880 D3 -3.13925 0.00000 0.00001 0.00000 0.00001 -3.13923 D4 -0.00066 0.00000 0.00002 -0.00001 0.00000 -0.00066 D5 -0.00187 0.00000 0.00001 -0.00001 0.00000 -0.00187 D6 -3.14080 0.00000 0.00001 -0.00001 0.00001 -3.14079 D7 3.13759 0.00000 0.00002 -0.00001 0.00001 3.13759 D8 -0.00134 0.00000 0.00002 -0.00001 0.00001 -0.00133 D9 -0.00011 -0.00001 -0.00005 0.00004 -0.00001 -0.00013 D10 -3.12207 -0.00002 -0.00007 0.00009 0.00002 -3.12205 D11 -3.13870 0.00000 -0.00006 0.00005 -0.00001 -3.13870 D12 0.02253 -0.00001 -0.00007 0.00010 0.00003 0.02255 D13 0.00166 0.00001 0.00005 -0.00005 -0.00001 0.00165 D14 3.11352 0.00001 0.00000 -0.00009 -0.00009 3.11344 D15 3.12258 0.00002 0.00006 -0.00011 -0.00004 3.12254 D16 -0.04874 0.00002 0.00002 -0.00015 -0.00013 -0.04887 D17 -0.61277 0.00001 -0.00047 -0.00058 -0.00104 -0.61381 D18 1.42908 0.00002 -0.00061 -0.00058 -0.00120 1.42789 D19 2.54924 0.00000 -0.00049 -0.00052 -0.00101 2.54823 D20 -1.69209 0.00001 -0.00063 -0.00053 -0.00116 -1.69325 D21 -0.00336 -0.00001 -0.00002 0.00004 0.00002 -0.00334 D22 3.13595 0.00000 -0.00002 0.00005 0.00004 3.13599 D23 -3.11730 -0.00001 0.00002 0.00008 0.00010 -3.11720 D24 0.02202 0.00000 0.00002 0.00009 0.00011 0.02213 D25 -1.90004 0.00004 0.00038 0.00095 0.00133 -1.89872 D26 2.25195 0.00001 0.00034 0.00096 0.00130 2.25325 D27 0.23166 0.00003 0.00047 0.00096 0.00143 0.23309 D28 1.21260 0.00003 0.00033 0.00091 0.00125 1.21385 D29 -0.91859 0.00001 0.00030 0.00092 0.00122 -0.91737 D30 -2.93888 0.00003 0.00043 0.00092 0.00135 -2.93753 D31 0.00347 0.00000 -0.00001 -0.00001 -0.00002 0.00344 D32 -3.14080 0.00000 -0.00001 -0.00001 -0.00002 -3.14082 D33 -3.13585 0.00000 -0.00001 -0.00002 -0.00003 -3.13589 D34 0.00307 0.00000 -0.00002 -0.00002 -0.00004 0.00303 D35 -0.84460 0.00006 -0.00042 -0.00083 -0.00125 -0.84585 D36 1.31224 0.00003 -0.00038 -0.00085 -0.00123 1.31101 D37 -2.95988 0.00005 -0.00029 -0.00087 -0.00116 -2.96103 D38 -0.88499 0.00001 -0.00001 0.00006 0.00005 -0.88494 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000844 0.001200 YES Predicted change in Energy=-2.269093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345176 -2.820265 0.166510 2 6 0 -1.972098 -2.835427 -0.069162 3 6 0 -1.259602 -1.635385 -0.262525 4 6 0 -1.950330 -0.413115 -0.215594 5 6 0 -3.336045 -0.408651 0.024790 6 6 0 -4.031998 -1.601142 0.212833 7 1 0 0.657205 -2.569570 0.026974 8 1 0 -3.883417 -3.754763 0.316485 9 1 0 -1.443015 -3.786529 -0.101454 10 6 0 0.202664 -1.729637 -0.535077 11 6 0 -1.287388 0.929078 -0.372991 12 1 0 -3.873092 0.538744 0.066851 13 1 0 -5.104371 -1.585274 0.397422 14 16 0 1.120111 -0.203661 -0.143754 15 1 0 -1.269746 1.471080 0.597715 16 1 0 -1.798097 1.555121 -1.135704 17 1 0 0.368239 -1.950934 -1.609703 18 8 0 0.049378 0.879079 -0.870269 19 8 0 1.091027 -0.030402 1.309657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393238 0.000000 3 C 2.436725 1.408950 0.000000 4 C 2.808197 2.426831 1.404725 0.000000 5 C 2.415792 2.785394 2.428795 1.406418 0.000000 6 C 1.400047 2.417884 2.813061 2.434810 1.393465 7 H 4.012652 2.644458 2.151897 3.392399 4.540443 8 H 1.088799 2.155700 3.422195 3.896992 3.403111 9 H 2.150276 1.088838 2.164948 3.413256 3.874218 10 C 3.777415 2.483836 1.490433 2.543753 3.818497 11 C 4.310815 3.838311 2.566992 1.505240 2.478860 12 H 3.401701 3.875217 3.415503 2.163984 1.089838 13 H 2.161779 3.404660 3.901318 3.420193 2.156448 14 S 5.184754 4.061221 2.779744 3.078415 4.464052 15 H 4.786334 4.414071 3.223390 2.162142 2.851531 16 H 4.820085 4.521582 3.351380 2.178011 2.751078 17 H 4.207151 2.938158 2.136428 3.111943 4.332658 18 O 5.126700 4.304148 2.899192 2.469250 3.731015 19 O 5.363769 4.376305 3.251644 3.423845 4.625249 6 7 8 9 10 6 C 0.000000 7 H 4.791766 0.000000 8 H 2.161227 4.701675 0.000000 9 H 3.402576 2.430721 2.476136 0.000000 10 C 4.302120 1.108149 4.639219 2.669661 0.000000 11 C 3.778635 4.022679 5.399362 4.725981 3.052096 12 H 2.150738 5.494251 4.300771 4.964030 4.703154 13 H 1.088259 5.856776 2.490775 4.301154 5.390270 14 S 5.350172 2.416807 6.152840 4.405490 1.823032 15 H 4.149303 4.512841 5.849769 5.306723 3.700784 16 H 4.095224 4.938968 5.886619 5.452429 3.892742 17 H 4.775571 1.773392 5.004056 2.987451 1.109598 18 O 4.897166 3.614924 6.192556 4.958448 2.634626 19 O 5.469518 2.877647 6.293040 4.745639 2.660758 11 12 13 14 15 11 C 0.000000 12 H 2.651733 0.000000 13 H 4.635176 2.477252 0.000000 14 S 2.670524 5.052485 6.398898 0.000000 15 H 1.111912 2.815755 4.907725 3.010972 0.000000 16 H 1.111074 2.604758 4.810821 3.548693 1.814101 17 H 3.544718 5.195981 5.840523 2.401516 4.389290 18 O 1.427140 4.047196 5.851598 1.687193 2.060469 19 O 3.067371 5.148881 6.452345 1.463991 2.886964 16 17 18 19 16 H 0.000000 17 H 4.148507 0.000000 18 O 1.985108 2.942347 0.000000 19 O 4.103744 3.568407 2.581525 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 2.957821 -0.860625 -0.129212 2 6 0 1.718691 -1.443687 0.127124 3 6 0 0.559001 -0.652220 0.244762 4 6 0 0.662763 0.741220 0.100507 5 6 0 1.917968 1.319699 -0.159949 6 6 0 3.059385 0.528354 -0.272578 7 1 0 -0.770540 -2.333118 0.050955 8 1 0 3.845881 -1.483998 -0.219976 9 1 0 1.645618 -2.524697 0.235035 10 6 0 -0.727658 -1.342041 0.544840 11 6 0 -0.512163 1.679447 0.171395 12 1 0 1.999991 2.400074 -0.277456 13 1 0 4.025436 0.987318 -0.473591 14 16 0 -2.201694 -0.385637 0.059090 15 1 0 -0.742706 2.091782 -0.835172 16 1 0 -0.330670 2.515886 0.879856 17 1 0 -0.801431 -1.536088 1.634845 18 8 0 -1.708097 1.099013 0.690594 19 8 0 -2.224317 -0.319996 -1.403254 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483500 0.7369922 0.6156576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1213877529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000051 0.000010 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) = -0.780082437738E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.000016609 0.000007946 0.000001682 2 6 0.000016842 0.000004292 -0.000007430 3 6 -0.000002164 -0.000011777 0.000002586 4 6 -0.000004315 -0.000000871 0.000006057 5 6 0.000013769 0.000005242 -0.000002819 6 6 0.000001737 -0.000015993 0.000000025 7 1 -0.000001146 0.000007190 0.000000723 8 1 0.000001180 -0.000001743 -0.000000494 9 1 -0.000001948 -0.000000041 0.000002470 10 6 0.000006183 0.000001735 0.000005421 11 6 0.000016898 -0.000018629 -0.000002138 12 1 -0.000001028 -0.000001814 -0.000001344 13 1 -0.000001119 0.000001984 0.000001007 14 16 -0.000017694 -0.000016153 0.000011120 15 1 0.000000262 0.000005367 -0.000001494 16 1 -0.000004889 0.000010571 0.000004770 17 1 -0.000003661 0.000018807 0.000016457 18 8 0.000003123 0.000013412 -0.000014483 19 8 -0.000005422 -0.000009525 -0.000022116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022116 RMS 0.000009091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076627 RMS 0.000020420 Search for a local minimum. Step number 71 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 68 69 70 71 DE= -2.82D-08 DEPred=-2.27D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.46D-03 DXMaxT set to 1.39D-01 ITU= 0 0 0 1 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 1 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00039 0.00826 0.01356 0.01932 0.01960 Eigenvalues --- 0.02005 0.02133 0.02157 0.02207 0.02332 Eigenvalues --- 0.02519 0.05765 0.05854 0.07682 0.09781 Eigenvalues --- 0.11485 0.12520 0.14965 0.15497 0.15979 Eigenvalues --- 0.16001 0.16027 0.16954 0.18770 0.21630 Eigenvalues --- 0.22013 0.22637 0.23885 0.24663 0.26021 Eigenvalues --- 0.29196 0.32080 0.33214 0.33642 0.33686 Eigenvalues --- 0.33716 0.33808 0.35628 0.37569 0.38786 Eigenvalues --- 0.40710 0.41840 0.42309 0.45843 0.48405 Eigenvalues --- 0.49234 0.50630 0.65340 1.01458 1.19580 Eigenvalues --- 4.60372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-2.16996569D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62128 -0.41895 -0.37613 0.15164 0.02217 Iteration 1 RMS(Cart)= 0.00102143 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00001 0.00003 0.00001 0.00005 2.63288 R2 2.64570 0.00000 -0.00003 -0.00001 -0.00004 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66253 -0.00001 -0.00003 0.00001 -0.00003 2.66250 R5 2.05760 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65454 -0.00002 0.00002 0.00001 0.00003 2.65457 R7 2.81651 0.00000 0.00001 0.00002 0.00003 2.81654 R8 2.65775 -0.00001 -0.00003 -0.00001 -0.00004 2.65770 R9 2.84449 -0.00001 0.00002 0.00002 0.00005 2.84454 R10 2.63327 0.00001 0.00003 0.00001 0.00004 2.63331 R11 2.05949 0.00000 -0.00001 0.00000 0.00000 2.05949 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 -0.00001 0.00002 0.00001 0.00003 2.09413 R14 2.09684 -0.00002 0.00001 -0.00003 -0.00002 2.09681 R15 2.10121 0.00000 -0.00003 0.00002 -0.00001 2.10120 R16 2.09963 0.00000 0.00002 -0.00002 0.00000 2.09962 R17 2.69690 -0.00001 0.00001 -0.00001 -0.00001 2.69690 R18 3.18833 0.00000 0.00006 0.00005 0.00012 3.18845 R19 2.76654 -0.00002 0.00000 0.00001 0.00001 2.76656 A1 2.09272 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09572 0.00000 -0.00002 -0.00001 -0.00003 2.09569 A3 2.09474 0.00000 0.00003 0.00001 0.00003 2.09478 A4 2.10868 -0.00001 0.00000 -0.00001 -0.00001 2.10867 A5 2.08680 0.00000 -0.00003 -0.00001 -0.00004 2.08676 A6 2.08770 0.00001 0.00003 0.00001 0.00004 2.08774 A7 2.08043 0.00001 0.00001 0.00000 0.00001 2.08044 A8 2.05711 0.00004 -0.00002 -0.00004 -0.00007 2.05705 A9 2.14547 -0.00005 0.00001 0.00004 0.00005 2.14552 A10 2.08627 0.00001 -0.00001 0.00000 -0.00001 2.08627 A11 2.16013 -0.00007 0.00000 -0.00008 -0.00008 2.16005 A12 2.03642 0.00006 0.00000 0.00008 0.00008 2.03651 A13 2.10882 -0.00001 0.00000 0.00000 0.00000 2.10882 A14 2.08849 0.00001 0.00002 0.00001 0.00002 2.08852 A15 2.08587 0.00000 -0.00002 -0.00001 -0.00003 2.08585 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09638 0.00000 0.00002 0.00001 0.00003 2.09641 A18 2.09735 0.00000 -0.00002 -0.00001 -0.00003 2.09732 A19 1.93650 0.00000 -0.00001 -0.00006 -0.00007 1.93643 A20 1.91359 0.00000 -0.00001 -0.00004 -0.00005 1.91354 A21 1.85338 0.00001 -0.00008 0.00007 -0.00002 1.85337 A22 1.92874 0.00000 -0.00002 0.00000 -0.00002 1.92872 A23 1.95170 0.00004 -0.00002 0.00008 0.00006 1.95177 A24 2.00174 -0.00008 -0.00012 -0.00008 -0.00020 2.00154 A25 1.90914 -0.00001 0.00004 -0.00009 -0.00005 1.90909 A26 1.88222 0.00004 0.00012 0.00006 0.00018 1.88240 A27 1.78349 0.00001 0.00001 0.00003 0.00004 1.78353 A28 1.91658 0.00000 -0.00007 -0.00012 -0.00019 1.91639 A29 2.05655 -0.00006 -0.00023 -0.00022 -0.00045 2.05610 D1 0.00022 0.00000 0.00001 0.00002 0.00003 0.00025 D2 3.13880 -0.00001 -0.00001 0.00002 0.00001 3.13881 D3 -3.13923 0.00000 0.00002 0.00000 0.00001 -3.13922 D4 -0.00066 0.00000 0.00000 0.00000 -0.00001 -0.00066 D5 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00186 D6 -3.14079 0.00000 0.00000 0.00002 0.00002 -3.14077 D7 3.13759 0.00000 -0.00001 0.00004 0.00003 3.13762 D8 -0.00133 0.00000 -0.00001 0.00005 0.00004 -0.00129 D9 -0.00013 0.00000 0.00001 -0.00005 -0.00004 -0.00016 D10 -3.12205 -0.00001 0.00002 0.00003 0.00005 -3.12200 D11 -3.13870 0.00000 0.00003 -0.00005 -0.00002 -3.13872 D12 0.02255 -0.00001 0.00004 0.00003 0.00007 0.02263 D13 0.00165 0.00001 -0.00003 0.00003 0.00000 0.00166 D14 3.11344 0.00001 -0.00011 0.00003 -0.00008 3.11335 D15 3.12254 0.00002 -0.00004 -0.00005 -0.00009 3.12244 D16 -0.04887 0.00002 -0.00012 -0.00005 -0.00018 -0.04905 D17 -0.61381 0.00000 -0.00033 -0.00097 -0.00129 -0.61510 D18 1.42789 0.00002 -0.00044 -0.00094 -0.00139 1.42650 D19 2.54823 -0.00001 -0.00032 -0.00088 -0.00120 2.54703 D20 -1.69325 0.00001 -0.00043 -0.00086 -0.00129 -1.69455 D21 -0.00334 -0.00001 0.00003 0.00001 0.00004 -0.00330 D22 3.13599 0.00000 0.00006 0.00000 0.00006 3.13605 D23 -3.11720 0.00000 0.00011 0.00001 0.00012 -3.11708 D24 0.02213 0.00000 0.00014 0.00001 0.00014 0.02227 D25 -1.89872 0.00003 0.00071 0.00108 0.00180 -1.89692 D26 2.25325 0.00001 0.00069 0.00115 0.00183 2.25508 D27 0.23309 0.00002 0.00076 0.00111 0.00187 0.23496 D28 1.21385 0.00002 0.00063 0.00108 0.00171 1.21556 D29 -0.91737 0.00001 0.00060 0.00114 0.00175 -0.91562 D30 -2.93753 0.00002 0.00068 0.00111 0.00179 -2.93574 D31 0.00344 0.00000 -0.00002 -0.00003 -0.00005 0.00340 D32 -3.14082 0.00000 -0.00002 -0.00004 -0.00006 -3.14088 D33 -3.13589 0.00000 -0.00004 -0.00003 -0.00007 -3.13595 D34 0.00303 0.00000 -0.00005 -0.00003 -0.00008 0.00295 D35 -0.84585 0.00005 -0.00071 -0.00111 -0.00182 -0.84767 D36 1.31101 0.00003 -0.00073 -0.00112 -0.00185 1.30917 D37 -2.96103 0.00003 -0.00063 -0.00118 -0.00182 -2.96285 D38 -0.88494 0.00002 0.00021 0.00033 0.00054 -0.88440 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003465 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.774046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345353 -2.820320 0.166125 2 6 0 -1.972196 -2.835462 -0.069230 3 6 0 -1.259666 -1.635408 -0.262281 4 6 0 -1.950412 -0.413128 -0.215414 5 6 0 -3.336170 -0.408693 0.024600 6 6 0 -4.032172 -1.601219 0.212392 7 1 0 0.657215 -2.568971 0.028534 8 1 0 -3.883604 -3.754850 0.315873 9 1 0 -1.443141 -3.786577 -0.101482 10 6 0 0.202662 -1.729723 -0.534562 11 6 0 -1.287293 0.929052 -0.372414 12 1 0 -3.873264 0.538677 0.066560 13 1 0 -5.104587 -1.585333 0.396750 14 16 0 1.120199 -0.203365 -0.145117 15 1 0 -1.268293 1.470139 0.598772 16 1 0 -1.798767 1.555998 -1.133870 17 1 0 0.368337 -1.952306 -1.608895 18 8 0 0.048780 0.878867 -0.871523 19 8 0 1.091974 -0.029031 1.308190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.436726 1.408935 0.000000 4 C 2.808203 2.426839 1.404740 0.000000 5 C 2.415793 2.785396 2.428785 1.406397 0.000000 6 C 1.400024 2.417885 2.813054 2.434811 1.393486 7 H 4.012811 2.644688 2.151870 3.392180 4.540257 8 H 1.088800 2.155704 3.422184 3.896999 3.403129 9 H 2.150273 1.088834 2.164959 3.413277 3.874216 10 C 3.777403 2.483787 1.490449 2.543817 3.818522 11 C 4.310849 3.838304 2.566972 1.505265 2.478927 12 H 3.401685 3.875217 3.415504 2.163978 1.089835 13 H 2.161778 3.404678 3.901313 3.420180 2.156450 14 S 5.185217 4.061601 2.779970 3.078570 4.464324 15 H 4.786376 4.413604 3.222717 2.162147 2.852332 16 H 4.820174 4.521997 3.351920 2.178076 2.750577 17 H 4.206618 2.937452 2.136396 3.112468 4.332945 18 O 5.126483 4.303981 2.899100 2.469108 3.730782 19 O 5.365209 4.377496 3.252235 3.424180 4.626035 6 7 8 9 10 6 C 0.000000 7 H 4.791732 0.000000 8 H 2.161227 4.701904 0.000000 9 H 3.402556 2.431247 2.476096 0.000000 10 C 4.302125 1.108166 4.639175 2.669620 0.000000 11 C 3.778708 4.022192 5.399398 4.725976 3.052105 12 H 2.150738 5.494010 4.300771 4.964026 4.703207 13 H 1.088261 5.856746 2.490811 4.301150 5.390277 14 S 5.350583 2.416733 6.153340 4.405908 1.822995 15 H 4.149887 4.510782 5.849819 5.306033 3.699632 16 H 4.094941 4.939474 5.886714 5.453018 3.893694 17 H 4.775440 1.773386 5.003289 2.986351 1.109586 18 O 4.896924 3.614952 6.192324 4.958342 2.634760 19 O 5.470779 2.877121 6.294664 4.746907 2.660632 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635243 2.477216 0.000000 14 S 2.670215 5.052732 6.399329 0.000000 15 H 1.111908 2.817222 4.908551 3.009797 0.000000 16 H 1.111073 2.603750 4.810323 3.548712 1.814063 17 H 3.545732 5.196472 5.840392 2.401403 4.389246 18 O 1.427137 4.046994 5.851324 1.687255 2.060595 19 O 3.066474 5.149516 6.453693 1.463998 2.884726 16 17 18 19 16 H 0.000000 17 H 4.150926 0.000000 18 O 1.985136 2.943021 0.000000 19 O 4.102726 3.568196 2.581410 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 2.958144 -0.860465 -0.129014 2 6 0 1.718951 -1.443701 0.126753 3 6 0 0.559157 -0.652365 0.244067 4 6 0 0.662844 0.741128 0.100119 5 6 0 1.918082 1.319760 -0.159715 6 6 0 3.059628 0.528528 -0.272080 7 1 0 -0.770542 -2.332896 0.048458 8 1 0 3.846281 -1.483764 -0.219543 9 1 0 1.645978 -2.524736 0.234437 10 6 0 -0.727511 -1.342437 0.543605 11 6 0 -0.512310 1.679138 0.170624 12 1 0 2.000089 2.400166 -0.276931 13 1 0 4.025696 0.987648 -0.472669 14 16 0 -2.201836 -0.385623 0.059676 15 1 0 -0.743587 2.090184 -0.836298 16 1 0 -0.330640 2.516525 0.877916 17 1 0 -0.800942 -1.537892 1.633369 18 8 0 -1.707590 1.098785 0.691405 19 8 0 -2.225518 -0.319132 -1.402619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488967 0.7368871 0.6155595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1196481560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000048 -0.000001 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) = -0.780082653096E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002977 0.000001334 -0.000000392 2 6 0.000001591 0.000004505 -0.000002982 3 6 0.000006509 -0.000002598 -0.000002643 4 6 0.000004182 0.000002824 0.000006962 5 6 0.000007248 0.000000654 -0.000001917 6 6 0.000000434 -0.000004016 0.000001120 7 1 -0.000004117 0.000007851 0.000001874 8 1 0.000000271 -0.000000254 -0.000000080 9 1 0.000000623 0.000000390 0.000001296 10 6 0.000006549 -0.000007619 0.000004170 11 6 -0.000005439 -0.000022942 -0.000011214 12 1 -0.000000019 0.000000071 -0.000000281 13 1 -0.000000424 0.000000356 -0.000000595 14 16 -0.000013768 -0.000012601 0.000003145 15 1 0.000002420 0.000006893 0.000001457 16 1 -0.000001069 0.000007236 0.000004204 17 1 -0.000004737 0.000013023 0.000006453 18 8 0.000003478 0.000007500 -0.000000692 19 8 -0.000000756 -0.000002605 -0.000009884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022942 RMS 0.000005960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051005 RMS 0.000011683 Search for a local minimum. Step number 72 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 60 59 61 63 62 64 65 66 67 68 69 70 71 72 DE= -2.15D-08 DEPred=-1.77D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.06D-03 DXMaxT set to 1.39D-01 ITU= 0 0 0 0 1 1 1 0 0 -1 0 0 -1 1 1 1 0 -1 0 -1 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Eigenvalues --- 0.00051 0.00773 0.01363 0.01835 0.01960 Eigenvalues --- 0.02005 0.02133 0.02157 0.02199 0.02329 Eigenvalues --- 0.02428 0.05608 0.06016 0.07795 0.10170 Eigenvalues --- 0.11579 0.12230 0.14811 0.15323 0.15968 Eigenvalues --- 0.16001 0.16020 0.16939 0.18984 0.21609 Eigenvalues --- 0.22014 0.22518 0.23920 0.24044 0.25744 Eigenvalues --- 0.29154 0.31840 0.33116 0.33652 0.33686 Eigenvalues --- 0.33726 0.33739 0.35163 0.36871 0.38456 Eigenvalues --- 0.40295 0.41913 0.42318 0.45351 0.48421 Eigenvalues --- 0.49151 0.50644 0.65032 0.97062 1.12538 Eigenvalues --- 3.81233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-7.98145022D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03655 0.28358 -0.29073 -0.22181 0.19241 Iteration 1 RMS(Cart)= 0.00014101 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00002 0.00000 0.00002 2.63290 R2 2.64566 0.00000 -0.00002 0.00000 -0.00002 2.64564 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66250 -0.00001 -0.00002 0.00000 -0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65457 -0.00001 0.00002 0.00000 0.00002 2.65459 R7 2.81654 -0.00001 -0.00002 0.00000 -0.00002 2.81652 R8 2.65770 -0.00001 -0.00002 0.00000 -0.00002 2.65768 R9 2.84454 -0.00002 0.00000 -0.00002 -0.00002 2.84452 R10 2.63331 0.00000 0.00002 0.00000 0.00002 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09413 -0.00001 -0.00002 -0.00001 -0.00003 2.09410 R14 2.09681 -0.00001 -0.00002 0.00000 -0.00002 2.09679 R15 2.10120 0.00000 0.00003 0.00001 0.00003 2.10123 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 R17 2.69690 -0.00001 0.00000 0.00000 0.00001 2.69690 R18 3.18845 0.00000 -0.00001 0.00003 0.00002 3.18847 R19 2.76656 -0.00001 -0.00002 0.00000 -0.00002 2.76654 A1 2.09271 0.00000 -0.00001 0.00000 -0.00001 2.09271 A2 2.09569 0.00000 -0.00001 0.00000 -0.00001 2.09568 A3 2.09478 0.00000 0.00002 0.00000 0.00002 2.09479 A4 2.10867 0.00000 0.00001 0.00000 0.00000 2.10868 A5 2.08676 0.00000 -0.00001 0.00000 -0.00001 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08775 A7 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A8 2.05705 0.00002 0.00003 0.00000 0.00003 2.05708 A9 2.14552 -0.00002 -0.00003 0.00000 -0.00003 2.14549 A10 2.08627 0.00001 -0.00001 0.00000 -0.00001 2.08626 A11 2.16005 -0.00004 0.00000 0.00000 0.00000 2.16005 A12 2.03651 0.00003 0.00001 0.00000 0.00001 2.03651 A13 2.10882 -0.00001 0.00001 0.00000 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08585 0.00000 -0.00001 0.00000 -0.00001 2.08583 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09641 0.00000 0.00001 0.00000 0.00001 2.09642 A18 2.09732 0.00000 -0.00001 0.00000 -0.00001 2.09731 A19 1.93643 0.00000 0.00005 -0.00002 0.00003 1.93646 A20 1.91354 0.00000 -0.00001 -0.00002 -0.00003 1.91350 A21 1.85337 0.00001 0.00007 0.00004 0.00011 1.85347 A22 1.92872 0.00001 -0.00001 0.00003 0.00001 1.92874 A23 1.95177 0.00003 0.00006 0.00000 0.00006 1.95183 A24 2.00154 -0.00005 0.00002 0.00000 0.00003 2.00156 A25 1.90909 -0.00001 -0.00005 -0.00004 -0.00009 1.90899 A26 1.88240 0.00002 -0.00006 0.00000 -0.00005 1.88234 A27 1.78353 0.00001 0.00004 0.00000 0.00004 1.78357 A28 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A29 2.05610 -0.00004 -0.00007 0.00001 -0.00006 2.05604 D1 0.00025 0.00000 -0.00002 0.00000 -0.00002 0.00024 D2 3.13881 0.00000 -0.00004 0.00000 -0.00003 3.13878 D3 -3.13922 0.00000 -0.00001 -0.00001 -0.00002 -3.13924 D4 -0.00066 0.00000 -0.00003 -0.00001 -0.00003 -0.00070 D5 -0.00186 0.00000 -0.00002 0.00001 -0.00001 -0.00187 D6 -3.14077 0.00000 -0.00002 0.00000 -0.00002 -3.14079 D7 3.13762 0.00000 -0.00003 0.00002 -0.00001 3.13761 D8 -0.00129 0.00000 -0.00003 0.00001 -0.00002 -0.00131 D9 -0.00016 0.00000 0.00006 -0.00002 0.00004 -0.00012 D10 -3.12200 -0.00001 0.00009 -0.00001 0.00008 -3.12193 D11 -3.13872 0.00000 0.00008 -0.00002 0.00006 -3.13866 D12 0.02263 0.00000 0.00010 -0.00001 0.00009 0.02272 D13 0.00166 0.00000 -0.00007 0.00002 -0.00005 0.00161 D14 3.11335 0.00000 -0.00006 0.00006 -0.00001 3.11335 D15 3.12244 0.00001 -0.00010 0.00001 -0.00008 3.12236 D16 -0.04905 0.00001 -0.00008 0.00005 -0.00004 -0.04908 D17 -0.61510 0.00000 0.00030 -0.00009 0.00021 -0.61489 D18 1.42650 0.00001 0.00041 -0.00007 0.00034 1.42684 D19 2.54703 0.00000 0.00032 -0.00008 0.00024 2.54727 D20 -1.69455 0.00001 0.00043 -0.00006 0.00037 -1.69418 D21 -0.00330 0.00000 0.00004 -0.00001 0.00002 -0.00328 D22 3.13605 0.00000 0.00005 -0.00001 0.00004 3.13608 D23 -3.11708 0.00000 0.00003 -0.00004 -0.00001 -3.11709 D24 0.02227 0.00000 0.00004 -0.00004 0.00000 0.02227 D25 -1.89692 0.00001 -0.00005 -0.00002 -0.00007 -1.89699 D26 2.25508 0.00000 -0.00001 0.00001 -0.00001 2.25508 D27 0.23496 0.00001 -0.00012 0.00000 -0.00011 0.23485 D28 1.21556 0.00001 -0.00004 0.00001 -0.00003 1.21553 D29 -0.91562 0.00000 0.00000 0.00004 0.00004 -0.91559 D30 -2.93574 0.00001 -0.00011 0.00003 -0.00007 -2.93582 D31 0.00340 0.00000 0.00001 0.00000 0.00000 0.00340 D32 -3.14088 0.00000 0.00001 0.00001 0.00001 -3.14086 D33 -3.13595 0.00000 0.00000 0.00000 -0.00001 -3.13596 D34 0.00295 0.00000 0.00000 0.00000 0.00000 0.00296 D35 -0.84767 0.00003 0.00011 0.00000 0.00011 -0.84756 D36 1.30917 0.00001 0.00006 0.00004 0.00010 1.30927 D37 -2.96285 0.00002 0.00000 0.00000 -0.00001 -2.96285 D38 -0.88440 0.00000 0.00009 -0.00005 0.00004 -0.88436 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.217044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1096 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4271 -DE/DX = 0.0 ! ! R18 R(14,18) 1.6873 -DE/DX = 0.0 ! ! R19 R(14,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9037 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0744 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0218 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5628 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2004 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8601 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9293 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7617 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6632 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5102 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1154 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1677 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9493 -DE/DX = 0.0 ! ! A20 A(3,10,17) 109.6376 -DE/DX = 0.0 ! ! A21 A(7,10,17) 106.19 -DE/DX = 0.0 ! ! A22 A(4,11,15) 110.5077 -DE/DX = 0.0 ! ! A23 A(4,11,16) 111.828 -DE/DX = 0.0 ! ! A24 A(4,11,18) 114.6797 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 109.3826 -DE/DX = 0.0 ! ! A26 A(15,11,18) 107.8533 -DE/DX = 0.0 ! ! A27 A(16,11,18) 102.1887 -DE/DX = 0.0 ! ! A28 A(18,14,19) 109.8013 -DE/DX = 0.0 ! ! A29 A(11,18,14) 117.8059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0146 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8406 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8641 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1064 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9527 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7723 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.074 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0093 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8353 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2964 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.095 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9029 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8101 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2427 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 81.7325 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 145.9343 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -97.0905 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1892 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6823 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5953 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2761 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -108.6856 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 129.2067 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 13.4624 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 69.6463 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -52.4613 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -168.2057 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1947 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9591 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.677 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1693 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) -48.5677 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) 75.0098 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -169.7587 -DE/DX = 0.0 ! ! D38 D(19,14,18,11) -50.6722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345353 -2.820320 0.166125 2 6 0 -1.972196 -2.835462 -0.069230 3 6 0 -1.259666 -1.635408 -0.262281 4 6 0 -1.950412 -0.413128 -0.215414 5 6 0 -3.336170 -0.408693 0.024600 6 6 0 -4.032172 -1.601219 0.212392 7 1 0 0.657215 -2.568971 0.028534 8 1 0 -3.883604 -3.754850 0.315873 9 1 0 -1.443141 -3.786577 -0.101482 10 6 0 0.202662 -1.729723 -0.534562 11 6 0 -1.287293 0.929052 -0.372414 12 1 0 -3.873264 0.538677 0.066560 13 1 0 -5.104587 -1.585333 0.396750 14 16 0 1.120199 -0.203365 -0.145117 15 1 0 -1.268293 1.470139 0.598772 16 1 0 -1.798767 1.555998 -1.133870 17 1 0 0.368337 -1.952306 -1.608895 18 8 0 0.048780 0.878867 -0.871523 19 8 0 1.091974 -0.029031 1.308190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.436726 1.408935 0.000000 4 C 2.808203 2.426839 1.404740 0.000000 5 C 2.415793 2.785396 2.428785 1.406397 0.000000 6 C 1.400024 2.417885 2.813054 2.434811 1.393486 7 H 4.012811 2.644688 2.151870 3.392180 4.540257 8 H 1.088800 2.155704 3.422184 3.896999 3.403129 9 H 2.150273 1.088834 2.164959 3.413277 3.874216 10 C 3.777403 2.483787 1.490449 2.543817 3.818522 11 C 4.310849 3.838304 2.566972 1.505265 2.478927 12 H 3.401685 3.875217 3.415504 2.163978 1.089835 13 H 2.161778 3.404678 3.901313 3.420180 2.156450 14 S 5.185217 4.061601 2.779970 3.078570 4.464324 15 H 4.786376 4.413604 3.222717 2.162147 2.852332 16 H 4.820174 4.521997 3.351920 2.178076 2.750577 17 H 4.206618 2.937452 2.136396 3.112468 4.332945 18 O 5.126483 4.303981 2.899100 2.469108 3.730782 19 O 5.365209 4.377496 3.252235 3.424180 4.626035 6 7 8 9 10 6 C 0.000000 7 H 4.791732 0.000000 8 H 2.161227 4.701904 0.000000 9 H 3.402556 2.431247 2.476096 0.000000 10 C 4.302125 1.108166 4.639175 2.669620 0.000000 11 C 3.778708 4.022192 5.399398 4.725976 3.052105 12 H 2.150738 5.494010 4.300771 4.964026 4.703207 13 H 1.088261 5.856746 2.490811 4.301150 5.390277 14 S 5.350583 2.416733 6.153340 4.405908 1.822995 15 H 4.149887 4.510782 5.849819 5.306033 3.699632 16 H 4.094941 4.939474 5.886714 5.453018 3.893694 17 H 4.775440 1.773386 5.003289 2.986351 1.109586 18 O 4.896924 3.614952 6.192324 4.958342 2.634760 19 O 5.470779 2.877121 6.294664 4.746907 2.660632 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635243 2.477216 0.000000 14 S 2.670215 5.052732 6.399329 0.000000 15 H 1.111908 2.817222 4.908551 3.009797 0.000000 16 H 1.111073 2.603750 4.810323 3.548712 1.814063 17 H 3.545732 5.196472 5.840392 2.401403 4.389246 18 O 1.427137 4.046994 5.851324 1.687255 2.060595 19 O 3.066474 5.149516 6.453693 1.463998 2.884726 16 17 18 19 16 H 0.000000 17 H 4.150926 0.000000 18 O 1.985136 2.943021 0.000000 19 O 4.102726 3.568196 2.581410 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 2.958144 -0.860465 -0.129014 2 6 0 1.718951 -1.443701 0.126753 3 6 0 0.559157 -0.652365 0.244067 4 6 0 0.662844 0.741128 0.100119 5 6 0 1.918082 1.319760 -0.159715 6 6 0 3.059628 0.528528 -0.272080 7 1 0 -0.770542 -2.332896 0.048458 8 1 0 3.846281 -1.483764 -0.219543 9 1 0 1.645978 -2.524736 0.234437 10 6 0 -0.727511 -1.342437 0.543605 11 6 0 -0.512310 1.679138 0.170624 12 1 0 2.000089 2.400166 -0.276931 13 1 0 4.025696 0.987648 -0.472669 14 16 0 -2.201836 -0.385623 0.059676 15 1 0 -0.743587 2.090184 -0.836298 16 1 0 -0.330640 2.516525 0.877916 17 1 0 -0.800942 -1.537892 1.633369 18 8 0 -1.707590 1.098785 0.691405 19 8 0 -2.225518 -0.319132 -1.402619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488967 0.7368871 0.6155595 ********************************************************************** 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 -- -1.16458 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.784068 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852901 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.805167 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572249 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.691600 Mulliken charges: 1 1 C -0.119034 2 C -0.201237 3 C 0.103075 4 C -0.092871 5 C -0.142133 6 C -0.158024 7 H 0.192881 8 H 0.145598 9 H 0.152071 10 C -0.606980 11 C -0.019405 12 H 0.147640 13 H 0.149182 14 S 1.215932 15 H 0.147099 16 H 0.155222 17 H 0.194833 18 O -0.572249 19 O -0.691600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049166 3 C 0.103075 4 C -0.092871 5 C 0.005507 6 C -0.008842 10 C -0.219266 11 C 0.282916 14 S 1.215932 18 O -0.572249 19 O -0.691600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4438 Y= -0.9233 Z= 2.6668 Tot= 3.1700 N-N= 3.431196481560D+02 E-N=-6.145700355173D+02 KE=-3.440775781324D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|HYT215|31-Oct-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.3453526818,-2.8203198206,0.1661245771|C,-1.972 1959067,-2.8354617754,-0.0692301326|C,-1.2596663724,-1.6354075959,-0.2 622810329|C,-1.9504118583,-0.4131276584,-0.2154141896|C,-3.336169789,- 0.4086934685,0.0245997083|C,-4.0321722308,-1.60121933,0.212391846|H,0. 6572145881,-2.5689705229,0.0285340001|H,-3.8836039329,-3.7548495595,0. 3158729023|H,-1.4431407272,-3.7865766687,-0.1014820641|C,0.2026621085, -1.7297231061,-0.5345624702|C,-1.2872930446,0.9290517745,-0.372414498| H,-3.8732636806,0.5386766523,0.0665604024|H,-5.1045866221,-1.585333403 4,0.396750423|S,1.1201987936,-0.2033647363,-0.1451171461|H,-1.26829325 61,1.470139015,0.5987716571|H,-1.7987673895,1.5559982607,-1.1338704002 |H,0.3683369914,-1.9523058111,-1.6088949556|O,0.048780053,0.8788665654 ,-0.8715229371|O,1.0919736877,-0.0290309609,1.30818982||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0780083|RMSD=4.818e-009|RMSF=5.960e-006|Dip ole=-0.3432627,-0.6447387,-1.0109033|PG=C01 [X(C8H8O2S1)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:33:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.3453526818,-2.8203198206,0.1661245771 C,0,-1.9721959067,-2.8354617754,-0.0692301326 C,0,-1.2596663724,-1.6354075959,-0.2622810329 C,0,-1.9504118583,-0.4131276584,-0.2154141896 C,0,-3.336169789,-0.4086934685,0.0245997083 C,0,-4.0321722308,-1.60121933,0.212391846 H,0,0.6572145881,-2.5689705229,0.0285340001 H,0,-3.8836039329,-3.7548495595,0.3158729023 H,0,-1.4431407272,-3.7865766687,-0.1014820641 C,0,0.2026621085,-1.7297231061,-0.5345624702 C,0,-1.2872930446,0.9290517745,-0.372414498 H,0,-3.8732636806,0.5386766523,0.0665604024 H,0,-5.1045866221,-1.5853334034,0.396750423 S,0,1.1201987936,-0.2033647363,-0.1451171461 H,0,-1.2682932561,1.470139015,0.5987716571 H,0,-1.7987673895,1.5559982607,-1.1338704002 H,0,0.3683369914,-1.9523058111,-1.6088949556 O,0,0.048780053,0.8788665654,-0.8715229371 O,0,1.0919736877,-0.0290309609,1.30818982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.6873 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9037 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0744 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0218 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.818 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5628 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2004 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8601 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9293 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5344 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7617 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6832 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8265 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6632 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5102 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1154 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1677 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9493 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 109.6376 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 106.19 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 110.5077 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 111.828 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 114.6797 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 109.3826 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 107.8533 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 102.1887 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 109.8013 calculate D2E/DX2 analytically ! ! A29 A(11,18,14) 117.8059 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0146 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8406 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8641 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.038 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1064 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9527 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7723 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.074 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0093 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8776 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8353 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2964 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.095 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3819 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9029 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8101 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2427 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 81.7325 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 145.9343 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -97.0905 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.1892 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6823 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.5953 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 1.2761 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -108.6856 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 129.2067 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 13.4624 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 69.6463 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -52.4613 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -168.2057 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.1947 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.9591 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.677 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.1693 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) -48.5677 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) 75.0098 calculate D2E/DX2 analytically ! ! D37 D(16,11,18,14) -169.7587 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,11) -50.6722 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345353 -2.820320 0.166125 2 6 0 -1.972196 -2.835462 -0.069230 3 6 0 -1.259666 -1.635408 -0.262281 4 6 0 -1.950412 -0.413128 -0.215414 5 6 0 -3.336170 -0.408693 0.024600 6 6 0 -4.032172 -1.601219 0.212392 7 1 0 0.657215 -2.568971 0.028534 8 1 0 -3.883604 -3.754850 0.315873 9 1 0 -1.443141 -3.786577 -0.101482 10 6 0 0.202662 -1.729723 -0.534562 11 6 0 -1.287293 0.929052 -0.372414 12 1 0 -3.873264 0.538677 0.066560 13 1 0 -5.104587 -1.585333 0.396750 14 16 0 1.120199 -0.203365 -0.145117 15 1 0 -1.268293 1.470139 0.598772 16 1 0 -1.798767 1.555998 -1.133870 17 1 0 0.368337 -1.952306 -1.608895 18 8 0 0.048780 0.878867 -0.871523 19 8 0 1.091974 -0.029031 1.308190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.436726 1.408935 0.000000 4 C 2.808203 2.426839 1.404740 0.000000 5 C 2.415793 2.785396 2.428785 1.406397 0.000000 6 C 1.400024 2.417885 2.813054 2.434811 1.393486 7 H 4.012811 2.644688 2.151870 3.392180 4.540257 8 H 1.088800 2.155704 3.422184 3.896999 3.403129 9 H 2.150273 1.088834 2.164959 3.413277 3.874216 10 C 3.777403 2.483787 1.490449 2.543817 3.818522 11 C 4.310849 3.838304 2.566972 1.505265 2.478927 12 H 3.401685 3.875217 3.415504 2.163978 1.089835 13 H 2.161778 3.404678 3.901313 3.420180 2.156450 14 S 5.185217 4.061601 2.779970 3.078570 4.464324 15 H 4.786376 4.413604 3.222717 2.162147 2.852332 16 H 4.820174 4.521997 3.351920 2.178076 2.750577 17 H 4.206618 2.937452 2.136396 3.112468 4.332945 18 O 5.126483 4.303981 2.899100 2.469108 3.730782 19 O 5.365209 4.377496 3.252235 3.424180 4.626035 6 7 8 9 10 6 C 0.000000 7 H 4.791732 0.000000 8 H 2.161227 4.701904 0.000000 9 H 3.402556 2.431247 2.476096 0.000000 10 C 4.302125 1.108166 4.639175 2.669620 0.000000 11 C 3.778708 4.022192 5.399398 4.725976 3.052105 12 H 2.150738 5.494010 4.300771 4.964026 4.703207 13 H 1.088261 5.856746 2.490811 4.301150 5.390277 14 S 5.350583 2.416733 6.153340 4.405908 1.822995 15 H 4.149887 4.510782 5.849819 5.306033 3.699632 16 H 4.094941 4.939474 5.886714 5.453018 3.893694 17 H 4.775440 1.773386 5.003289 2.986351 1.109586 18 O 4.896924 3.614952 6.192324 4.958342 2.634760 19 O 5.470779 2.877121 6.294664 4.746907 2.660632 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635243 2.477216 0.000000 14 S 2.670215 5.052732 6.399329 0.000000 15 H 1.111908 2.817222 4.908551 3.009797 0.000000 16 H 1.111073 2.603750 4.810323 3.548712 1.814063 17 H 3.545732 5.196472 5.840392 2.401403 4.389246 18 O 1.427137 4.046994 5.851324 1.687255 2.060595 19 O 3.066474 5.149516 6.453693 1.463998 2.884726 16 17 18 19 16 H 0.000000 17 H 4.150926 0.000000 18 O 1.985136 2.943021 0.000000 19 O 4.102726 3.568196 2.581410 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 2.958144 -0.860465 -0.129014 2 6 0 1.718951 -1.443701 0.126753 3 6 0 0.559157 -0.652365 0.244067 4 6 0 0.662844 0.741128 0.100119 5 6 0 1.918082 1.319760 -0.159715 6 6 0 3.059628 0.528528 -0.272080 7 1 0 -0.770542 -2.332896 0.048458 8 1 0 3.846281 -1.483764 -0.219543 9 1 0 1.645978 -2.524736 0.234437 10 6 0 -0.727511 -1.342437 0.543605 11 6 0 -0.512310 1.679138 0.170624 12 1 0 2.000089 2.400166 -0.276931 13 1 0 4.025696 0.987648 -0.472669 14 16 0 -2.201836 -0.385623 0.059676 15 1 0 -0.743587 2.090184 -0.836298 16 1 0 -0.330640 2.516525 0.877916 17 1 0 -0.800942 -1.537892 1.633369 18 8 0 -1.707590 1.098785 0.691405 19 8 0 -2.225518 -0.319132 -1.402619 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488967 0.7368871 0.6155595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1196481560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\THY-TS-16.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) = -0.780082653103E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16458 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58771 -0.57236 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201237 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092871 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158024 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807119 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019405 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.784068 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852901 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844778 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.805167 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572249 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.691600 Mulliken charges: 1 1 C -0.119034 2 C -0.201237 3 C 0.103075 4 C -0.092871 5 C -0.142133 6 C -0.158024 7 H 0.192881 8 H 0.145598 9 H 0.152071 10 C -0.606980 11 C -0.019405 12 H 0.147640 13 H 0.149182 14 S 1.215932 15 H 0.147099 16 H 0.155222 17 H 0.194833 18 O -0.572249 19 O -0.691600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026564 2 C -0.049166 3 C 0.103075 4 C -0.092871 5 C 0.005507 6 C -0.008842 10 C -0.219266 11 C 0.282916 14 S 1.215932 18 O -0.572249 19 O -0.691600 APT charges: 1 1 C -0.133464 2 C -0.242706 3 C 0.192399 4 C -0.109888 5 C -0.124372 6 C -0.241868 7 H 0.217854 8 H 0.180703 9 H 0.178503 10 C -0.813829 11 C 0.083937 12 H 0.170479 13 H 0.188376 14 S 1.564402 15 H 0.113368 16 H 0.131710 17 H 0.200782 18 O -0.781140 19 O -0.775236 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064203 3 C 0.192399 4 C -0.109888 5 C 0.046107 6 C -0.053492 10 C -0.395193 11 C 0.329015 14 S 1.564402 18 O -0.781140 19 O -0.775236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4438 Y= -0.9233 Z= 2.6668 Tot= 3.1700 N-N= 3.431196481560D+02 E-N=-6.145700355330D+02 KE=-3.440775781294D+01 Exact polarizability: 119.851 -0.594 102.529 -1.168 -0.675 50.088 Approx polarizability: 87.928 0.841 93.853 -2.986 -0.607 44.289 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3802 -0.1852 -0.0855 0.9953 1.6730 1.8170 Low frequencies --- 27.9923 97.2540 141.3335 Diagonal vibrational polarizability: 183.7281367 48.7962994 58.7932716 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9919 97.2540 141.3335 Red. masses -- 4.1166 5.3645 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6999 9.0835 11.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 15 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 16 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 17 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 18 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 19 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4865 254.9000 294.3895 Red. masses -- 3.1029 3.3804 7.3343 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3617 3.3096 19.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 15 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 16 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 17 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 18 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 19 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 338.9714 393.0115 410.1152 Red. masses -- 5.8853 9.0061 2.4853 Frc consts -- 0.3984 0.8196 0.2463 IR Inten -- 20.3569 26.2932 12.1231 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 15 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 16 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 17 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 18 8 0.10 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 19 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0450 454.8069 568.7216 Red. masses -- 6.2528 2.7003 6.2542 Frc consts -- 0.7037 0.3291 1.1919 IR Inten -- 21.7323 1.4300 1.5833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 15 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 16 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 17 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 18 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 19 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8846 639.2179 663.1804 Red. masses -- 6.2110 3.4200 5.8259 Frc consts -- 1.3791 0.8233 1.5097 IR Inten -- 36.0425 26.2149 68.2226 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.05 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 15 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 16 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 17 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 18 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 19 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9104 792.7568 828.0875 Red. masses -- 4.9311 1.2671 4.6031 Frc consts -- 1.6208 0.4692 1.8597 IR Inten -- 22.7655 47.8229 13.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 15 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 16 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 17 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 18 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 19 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8553 873.4705 897.5043 Red. masses -- 1.9680 2.7168 1.4065 Frc consts -- 0.8473 1.2213 0.6675 IR Inten -- 41.2994 16.6322 10.1603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.06 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.32 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 15 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 16 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 17 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 18 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8539 971.1647 984.4287 Red. masses -- 1.6089 1.7347 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2889 8.7315 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 16 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 17 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 18 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 19 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1057.9994 1070.2157 1092.8616 Red. masses -- 2.3445 5.3113 1.7044 Frc consts -- 1.5462 3.5842 1.1994 IR Inten -- 94.9340 124.7742 40.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 0.01 0.05 -0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 0.02 -0.04 -0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 0.04 0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.05 -0.02 0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 0.59 -0.01 -0.02 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 -0.05 -0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 0.16 -0.03 -0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 0.01 0.01 0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 0.01 -0.01 -0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 0.13 -0.04 -0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 -0.07 0.11 0.00 14 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 15 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 0.02 0.01 0.00 16 1 -0.06 0.01 0.01 0.08 0.04 -0.03 -0.07 -0.04 0.05 17 1 0.66 0.12 0.05 0.15 0.10 0.02 -0.71 -0.06 -0.04 18 8 -0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 19 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5455 1151.4963 1155.3971 Red. masses -- 5.7771 1.2207 1.3540 Frc consts -- 4.2282 0.9536 1.0650 IR Inten -- 37.1482 4.8651 4.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 14 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 16 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 17 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 -0.01 0.00 18 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 19 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4951 1204.4345 1234.9933 Red. masses -- 1.3677 1.1579 1.1517 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2063 39.4178 44.0268 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 0.06 -0.01 -0.01 4 6 0.02 0.06 -0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 -0.05 -0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 -0.10 -0.04 0.06 0.45 -0.22 0.46 -0.27 -0.16 0.39 8 1 0.26 0.38 -0.08 -0.06 -0.12 0.02 0.14 0.21 -0.04 9 1 -0.27 -0.03 0.05 0.27 -0.04 -0.02 -0.35 0.05 0.05 10 6 -0.03 -0.02 0.00 -0.07 0.07 -0.04 0.04 0.04 -0.02 11 6 0.07 -0.01 -0.04 -0.01 0.01 0.00 0.02 0.01 -0.01 12 1 0.26 -0.09 -0.05 -0.05 0.01 0.01 -0.28 0.01 0.04 13 1 -0.24 0.48 -0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 14 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 15 1 0.42 0.00 -0.11 0.02 -0.01 -0.01 -0.04 -0.08 -0.03 16 1 -0.29 -0.07 0.13 -0.03 -0.01 0.02 0.01 -0.05 0.07 17 1 0.02 -0.05 0.00 0.40 -0.48 -0.08 -0.24 -0.42 -0.12 18 8 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6994 1245.3251 1275.8246 Red. masses -- 1.1658 1.2200 1.4358 Frc consts -- 1.0607 1.1148 1.3770 IR Inten -- 19.1671 4.0645 45.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.06 -0.01 -0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 7 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 -0.02 -0.06 0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.32 0.00 0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 16 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 17 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 18 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1073 1304.2861 1347.7714 Red. masses -- 2.0781 1.3121 4.2171 Frc consts -- 2.0126 1.3152 4.5133 IR Inten -- 33.0159 16.4690 1.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 16 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.13 0.07 -0.09 17 1 0.01 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 18 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8380 1535.3074 1645.1037 Red. masses -- 4.6883 4.9082 10.4014 Frc consts -- 6.0328 6.8165 16.5855 IR Inten -- 18.5084 35.5079 0.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 0.00 0.04 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 16 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 17 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6563 2648.0297 2663.4616 Red. masses -- 10.6695 1.0840 1.0861 Frc consts -- 17.0658 4.4785 4.5395 IR Inten -- 16.7646 51.2246 102.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 16 1 -0.15 0.03 0.01 0.09 0.45 0.33 0.00 0.00 0.00 17 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6342 2732.0862 2747.7597 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6083 102.8197 26.1071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.03 0.02 0.03 0.64 0.33 0.00 0.04 0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 0.09 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 -0.52 0.01 -0.01 0.02 0.00 0.01 -0.02 16 1 0.15 0.62 0.51 -0.01 -0.03 -0.02 0.00 0.02 0.02 17 1 0.00 0.00 -0.03 0.05 0.11 -0.67 0.00 0.00 -0.03 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4885 2757.7628 2767.2934 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2633 205.9680 130.5952 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 17 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.845482449.142242931.87139 X 0.99998 -0.00115 -0.00654 Y 0.00097 0.99966 -0.02608 Z 0.00656 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14890 0.73689 0.61556 Zero-point vibrational energy 355782.7 (Joules/Mol) 85.03410 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.27 139.93 203.35 324.42 366.74 (Kelvin) 423.56 487.70 565.46 590.06 628.81 654.36 818.26 883.24 919.69 954.17 1074.64 1140.60 1191.43 1229.94 1256.73 1291.31 1357.99 1397.29 1416.37 1522.22 1539.80 1572.38 1603.58 1656.74 1662.36 1672.57 1732.91 1776.88 1787.97 1791.74 1835.62 1844.66 1876.57 1939.14 2126.28 2208.96 2366.93 2370.61 3809.92 3832.12 3901.43 3930.86 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099709 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.332 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.888 Vibration 1 0.593 1.984 5.967 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.696 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137097D-45 -45.862973 -105.603398 Total V=0 0.293344D+17 16.467378 37.917539 Vib (Bot) 0.182174D-59 -59.739513 -137.555311 Vib (Bot) 1 0.739740D+01 0.869079 2.001129 Vib (Bot) 2 0.211133D+01 0.324556 0.747318 Vib (Bot) 3 0.143818D+01 0.157812 0.363375 Vib (Bot) 4 0.875192D+00 -0.057897 -0.133312 Vib (Bot) 5 0.763887D+00 -0.116971 -0.269335 Vib (Bot) 6 0.648029D+00 -0.188405 -0.433819 Vib (Bot) 7 0.548146D+00 -0.261104 -0.601214 Vib (Bot) 8 0.455822D+00 -0.341205 -0.785653 Vib (Bot) 9 0.431359D+00 -0.365161 -0.840814 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925145 Vib (Bot) 11 0.375580D+00 -0.425297 -0.979282 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239758D+00 -0.620227 -1.428126 Vib (V=0) 0.389797D+03 2.590838 5.965625 Vib (V=0) 1 0.791428D+01 0.898411 2.068669 Vib (V=0) 2 0.266973D+01 0.426467 0.981976 Vib (V=0) 3 0.202261D+01 0.305913 0.704390 Vib (V=0) 4 0.150795D+01 0.178387 0.410751 Vib (V=0) 5 0.141298D+01 0.150135 0.345698 Vib (V=0) 6 0.131850D+01 0.120080 0.276495 Vib (V=0) 7 0.124193D+01 0.094098 0.216668 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116036D+01 0.064591 0.148727 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118093 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879074D+06 5.944026 13.686625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002980 0.000001335 -0.000000392 2 6 0.000001594 0.000004506 -0.000002983 3 6 0.000006510 -0.000002601 -0.000002642 4 6 0.000004179 0.000002825 0.000006964 5 6 0.000007250 0.000000656 -0.000001918 6 6 0.000000434 -0.000004019 0.000001120 7 1 -0.000004117 0.000007851 0.000001874 8 1 0.000000272 -0.000000254 -0.000000081 9 1 0.000000623 0.000000390 0.000001296 10 6 0.000006550 -0.000007619 0.000004170 11 6 -0.000005439 -0.000022942 -0.000011214 12 1 -0.000000019 0.000000071 -0.000000282 13 1 -0.000000425 0.000000356 -0.000000596 14 16 -0.000013769 -0.000012600 0.000003147 15 1 0.000002420 0.000006893 0.000001457 16 1 -0.000001069 0.000007235 0.000004204 17 1 -0.000004737 0.000013023 0.000006453 18 8 0.000003478 0.000007500 -0.000000692 19 8 -0.000000755 -0.000002606 -0.000009885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022942 RMS 0.000005960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051004 RMS 0.000011682 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 --- 0.00049 0.00454 0.01149 0.01225 0.01369 Eigenvalues --- 0.01896 0.02212 0.02454 0.02700 0.02790 Eigenvalues --- 0.03001 0.04370 0.05043 0.05330 0.08812 Eigenvalues --- 0.09012 0.09128 0.10319 0.10920 0.11156 Eigenvalues --- 0.11239 0.12273 0.14645 0.15214 0.15747 Eigenvalues --- 0.15865 0.16805 0.16935 0.20059 0.21135 Eigenvalues --- 0.24363 0.25167 0.25396 0.25623 0.25917 Eigenvalues --- 0.26462 0.26512 0.27723 0.28138 0.35465 Eigenvalues --- 0.38151 0.39303 0.46269 0.49277 0.52622 Eigenvalues --- 0.53116 0.54003 0.68021 0.73124 1.08415 Eigenvalues --- 7.90012 Angle between quadratic step and forces= 80.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011478 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00000 0.00000 0.00001 0.00001 2.63290 R2 2.64566 0.00000 0.00000 -0.00001 -0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66250 -0.00001 0.00000 -0.00002 -0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65457 -0.00001 0.00000 0.00001 0.00001 2.65458 R7 2.81654 -0.00001 0.00000 -0.00002 -0.00002 2.81652 R8 2.65770 -0.00001 0.00000 -0.00002 -0.00002 2.65769 R9 2.84454 -0.00002 0.00000 -0.00003 -0.00003 2.84451 R10 2.63331 0.00000 0.00000 0.00001 0.00001 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09413 -0.00001 0.00000 -0.00004 -0.00004 2.09409 R14 2.09681 -0.00001 0.00000 -0.00002 -0.00002 2.09679 R15 2.10120 0.00000 0.00000 0.00003 0.00003 2.10124 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69690 -0.00001 0.00000 0.00001 0.00001 2.69690 R18 3.18845 0.00000 0.00000 0.00003 0.00003 3.18848 R19 2.76656 -0.00001 0.00000 -0.00002 -0.00002 2.76654 A1 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A4 2.10867 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A8 2.05705 0.00002 0.00000 0.00003 0.00003 2.05707 A9 2.14552 -0.00002 0.00000 -0.00004 -0.00004 2.14548 A10 2.08627 0.00001 0.00000 -0.00001 -0.00001 2.08626 A11 2.16005 -0.00004 0.00000 0.00001 0.00001 2.16006 A12 2.03651 0.00003 0.00000 0.00000 0.00000 2.03651 A13 2.10882 -0.00001 0.00000 0.00001 0.00001 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08585 0.00000 0.00000 -0.00001 -0.00001 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A18 2.09732 0.00000 0.00000 -0.00001 -0.00001 2.09731 A19 1.93643 0.00000 0.00000 0.00002 0.00002 1.93645 A20 1.91354 0.00000 0.00000 -0.00005 -0.00005 1.91348 A21 1.85337 0.00001 0.00000 0.00015 0.00015 1.85352 A22 1.92872 0.00001 0.00000 0.00003 0.00003 1.92875 A23 1.95177 0.00003 0.00000 0.00007 0.00007 1.95183 A24 2.00154 -0.00005 0.00000 0.00004 0.00004 2.00157 A25 1.90909 -0.00001 0.00000 -0.00012 -0.00012 1.90897 A26 1.88240 0.00002 0.00000 -0.00006 -0.00006 1.88234 A27 1.78353 0.00001 0.00000 0.00004 0.00004 1.78357 A28 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91639 A29 2.05610 -0.00004 0.00000 -0.00007 -0.00007 2.05603 D1 0.00025 0.00000 0.00000 -0.00002 -0.00002 0.00024 D2 3.13881 0.00000 0.00000 -0.00004 -0.00004 3.13877 D3 -3.13922 0.00000 0.00000 -0.00002 -0.00002 -3.13924 D4 -0.00066 0.00000 0.00000 -0.00004 -0.00004 -0.00070 D5 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D7 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D8 -0.00129 0.00000 0.00000 -0.00002 -0.00002 -0.00131 D9 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00014 D10 -3.12200 -0.00001 0.00000 0.00005 0.00005 -3.12195 D11 -3.13872 0.00000 0.00000 0.00005 0.00005 -3.13867 D12 0.02263 0.00000 0.00000 0.00007 0.00007 0.02270 D13 0.00166 0.00000 0.00000 -0.00002 -0.00002 0.00164 D14 3.11335 0.00000 0.00000 0.00005 0.00005 3.11340 D15 3.12244 0.00001 0.00000 -0.00004 -0.00004 3.12240 D16 -0.04905 0.00001 0.00000 0.00002 0.00002 -0.04902 D17 -0.61510 0.00000 0.00000 0.00013 0.00013 -0.61497 D18 1.42650 0.00001 0.00000 0.00029 0.00029 1.42680 D19 2.54703 0.00000 0.00000 0.00016 0.00016 2.54719 D20 -1.69455 0.00001 0.00000 0.00032 0.00032 -1.69423 D21 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D22 3.13605 0.00000 0.00000 0.00001 0.00001 3.13606 D23 -3.11708 0.00000 0.00000 -0.00006 -0.00006 -3.11714 D24 0.02227 0.00000 0.00000 -0.00005 -0.00005 0.02222 D25 -1.89692 0.00001 0.00000 -0.00009 -0.00009 -1.89702 D26 2.25508 0.00000 0.00000 -0.00001 -0.00001 2.25507 D27 0.23496 0.00001 0.00000 -0.00013 -0.00013 0.23484 D28 1.21556 0.00001 0.00000 -0.00003 -0.00003 1.21553 D29 -0.91562 0.00000 0.00000 0.00006 0.00006 -0.91557 D30 -2.93574 0.00001 0.00000 -0.00006 -0.00006 -2.93580 D31 0.00340 0.00000 0.00000 0.00001 0.00001 0.00340 D32 -3.14088 0.00000 0.00000 0.00002 0.00002 -3.14086 D33 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13596 D34 0.00295 0.00000 0.00000 0.00001 0.00001 0.00297 D35 -0.84767 0.00003 0.00000 0.00010 0.00010 -0.84757 D36 1.30917 0.00001 0.00000 0.00011 0.00011 1.30928 D37 -2.96285 0.00002 0.00000 -0.00003 -0.00003 -2.96287 D38 -0.88440 0.00000 0.00000 0.00004 0.00004 -0.88435 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-5.604175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1096 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4271 -DE/DX = 0.0 ! ! R18 R(14,18) 1.6873 -DE/DX = 0.0 ! ! R19 R(14,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9037 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0744 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0218 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5628 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2004 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8601 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9293 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7617 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6832 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8265 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6632 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5102 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1154 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1677 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9493 -DE/DX = 0.0 ! ! A20 A(3,10,17) 109.6376 -DE/DX = 0.0 ! ! A21 A(7,10,17) 106.19 -DE/DX = 0.0 ! ! A22 A(4,11,15) 110.5077 -DE/DX = 0.0 ! ! A23 A(4,11,16) 111.828 -DE/DX = 0.0 ! ! A24 A(4,11,18) 114.6797 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 109.3826 -DE/DX = 0.0 ! ! A26 A(15,11,18) 107.8533 -DE/DX = 0.0 ! ! A27 A(16,11,18) 102.1887 -DE/DX = 0.0 ! ! A28 A(18,14,19) 109.8013 -DE/DX = 0.0 ! ! A29 A(11,18,14) 117.8059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0146 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8406 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8641 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.038 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1064 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9527 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7723 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.074 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0093 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8353 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2964 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.095 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9029 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8101 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2427 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 81.7325 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 145.9343 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -97.0905 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1892 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6823 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5953 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2761 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -108.6856 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 129.2067 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 13.4624 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 69.6463 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -52.4613 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -168.2057 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1947 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9591 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.677 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1693 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) -48.5677 -DE/DX = 0.0 ! ! D36 D(15,11,18,14) 75.0098 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -169.7587 -DE/DX = 0.0 ! ! 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:33:47 2017.