Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15928. 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 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and f req.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.766 -1.13876 -0.43266 C -1.6127 -1.55422 0.14298 C -0.63198 -0.60511 0.6646 C -0.93297 0.81666 0.53191 C -2.17811 1.19833 -0.12516 C -3.05807 0.27233 -0.57464 H -3.50507 -1.84829 -0.80522 H -1.38386 -2.61332 0.25441 H -2.37572 2.26579 -0.22989 H -3.99506 0.5535 -1.05006 O 3.20706 -0.65051 -0.14933 C -0.0047 1.7671 0.86873 H -0.11437 2.80651 0.58197 H 0.81977 1.59466 1.55093 C 0.58439 -1.04265 1.12412 H 1.19959 -0.46678 1.80771 H 0.84275 -2.09376 1.14428 S 1.9361 -0.16757 -0.5856 O 1.41186 1.18778 -0.5356 Add virtual bond connecting atoms O19 and C12 Dist= 3.93D+00. Add virtual bond connecting atoms O19 and H14 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 estimate D2E/DX2 ! ! R2 R(1,6) 1.448 estimate D2E/DX2 ! ! R3 R(1,7) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,8) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4593 estimate D2E/DX2 ! ! R7 R(3,15) 1.3719 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,12) 1.3706 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,9) 1.0906 estimate D2E/DX2 ! ! R12 R(6,10) 1.0877 estimate D2E/DX2 ! ! R13 R(11,18) 1.4279 estimate D2E/DX2 ! ! R14 R(12,13) 1.0838 estimate D2E/DX2 ! ! R15 R(12,14) 1.0839 estimate D2E/DX2 ! ! R16 R(12,19) 2.0771 estimate D2E/DX2 ! ! R17 R(14,19) 2.2067 estimate D2E/DX2 ! ! R18 R(15,16) 1.0851 estimate D2E/DX2 ! ! R19 R(15,17) 1.0826 estimate D2E/DX2 ! ! R20 R(18,19) 1.4541 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8248 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.5288 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.6464 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6068 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3782 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0053 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.515 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.4998 estimate D2E/DX2 ! ! A9 A(4,3,15) 121.6037 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.16 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.9026 estimate D2E/DX2 ! ! A12 A(5,4,12) 120.4894 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6862 estimate D2E/DX2 ! ! A14 A(4,5,9) 117.0018 estimate D2E/DX2 ! ! A15 A(6,5,9) 121.3089 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1831 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.9395 estimate D2E/DX2 ! ! A18 A(5,6,10) 121.8774 estimate D2E/DX2 ! ! A19 A(4,12,13) 122.1071 estimate D2E/DX2 ! ! A20 A(4,12,14) 124.0221 estimate D2E/DX2 ! ! A21 A(4,12,19) 95.8739 estimate D2E/DX2 ! ! A22 A(13,12,14) 113.3326 estimate D2E/DX2 ! ! A23 A(13,12,19) 99.0683 estimate D2E/DX2 ! ! A24 A(3,15,16) 122.9859 estimate D2E/DX2 ! ! A25 A(3,15,17) 121.8355 estimate D2E/DX2 ! ! A26 A(16,15,17) 111.6081 estimate D2E/DX2 ! ! A27 A(11,18,19) 128.7303 estimate D2E/DX2 ! ! A28 A(12,19,18) 121.945 estimate D2E/DX2 ! ! A29 A(14,19,18) 107.5245 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 1.1668 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.997 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.8791 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.049 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.2912 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.596 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.753 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.3598 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.586 estimate D2E/DX2 ! ! D10 D(1,2,3,15) -173.6089 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.465 estimate D2E/DX2 ! ! D12 D(8,2,3,15) 7.512 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.7992 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -173.1554 estimate D2E/DX2 ! ! D15 D(15,3,4,5) 172.1419 estimate D2E/DX2 ! ! D16 D(15,3,4,12) -0.2143 estimate D2E/DX2 ! ! D17 D(2,3,15,16) -158.8203 estimate D2E/DX2 ! ! D18 D(2,3,15,17) -1.9302 estimate D2E/DX2 ! ! D19 D(4,3,15,16) 28.4466 estimate D2E/DX2 ! ! D20 D(4,3,15,17) -174.6633 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 1.6844 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -178.9468 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 174.0735 estimate D2E/DX2 ! ! D24 D(12,4,5,9) -6.5577 estimate D2E/DX2 ! ! D25 D(3,4,12,13) 166.3621 estimate D2E/DX2 ! ! D26 D(3,4,12,14) -22.6193 estimate D2E/DX2 ! ! D27 D(3,4,12,19) 61.7895 estimate D2E/DX2 ! ! D28 D(5,4,12,13) -5.8164 estimate D2E/DX2 ! ! D29 D(5,4,12,14) 165.2021 estimate D2E/DX2 ! ! D30 D(5,4,12,19) -110.3891 estimate D2E/DX2 ! ! D31 D(4,5,6,1) -1.1597 estimate D2E/DX2 ! ! D32 D(4,5,6,10) 178.9576 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.4985 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.3841 estimate D2E/DX2 ! ! D35 D(4,12,19,18) -56.5888 estimate D2E/DX2 ! ! D36 D(13,12,19,18) 179.5286 estimate D2E/DX2 ! ! D37 D(11,18,19,12) -104.3222 estimate D2E/DX2 ! ! D38 D(11,18,19,14) -76.3061 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766001 -1.138760 -0.432662 2 6 0 -1.612703 -1.554224 0.142980 3 6 0 -0.631984 -0.605109 0.664605 4 6 0 -0.932972 0.816657 0.531915 5 6 0 -2.178107 1.198331 -0.125159 6 6 0 -3.058069 0.272334 -0.574641 7 1 0 -3.505069 -1.848292 -0.805223 8 1 0 -1.383859 -2.613319 0.254415 9 1 0 -2.375724 2.265788 -0.229893 10 1 0 -3.995059 0.553498 -1.050058 11 8 0 3.207058 -0.650510 -0.149329 12 6 0 -0.004696 1.767102 0.868727 13 1 0 -0.114366 2.806506 0.581974 14 1 0 0.819774 1.594659 1.550932 15 6 0 0.584395 -1.042652 1.124123 16 1 0 1.199594 -0.466779 1.807714 17 1 0 0.842752 -2.093759 1.144278 18 16 0 1.936098 -0.167570 -0.585602 19 8 0 1.411859 1.187778 -0.535597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354279 0.000000 3 C 2.458212 1.461069 0.000000 4 C 2.848519 2.496874 1.459321 0.000000 5 C 2.429439 2.822789 2.503322 1.458692 0.000000 6 C 1.447981 2.437289 2.862084 2.456988 1.354193 7 H 1.090165 2.136964 3.458398 3.937712 3.391936 8 H 2.134646 1.089252 2.183227 3.470597 3.911979 9 H 3.432838 3.913276 3.476033 2.182170 1.090636 10 H 2.180711 3.397271 3.948761 3.456627 2.138355 11 O 5.999675 4.912458 3.924639 4.444831 5.693751 12 C 4.214552 3.760798 2.462223 1.370578 2.456629 13 H 4.860636 4.631813 3.451648 2.152236 2.710220 14 H 4.925851 4.220751 2.780675 2.171590 3.457405 15 C 3.695669 2.459997 1.371925 2.471870 3.770163 16 H 4.603997 3.444255 2.163449 2.796911 4.232901 17 H 4.052390 2.706096 2.149654 3.463915 4.644881 18 S 4.803783 3.879127 2.889551 3.232508 4.359401 19 O 4.783084 4.138480 2.971906 2.602988 3.613368 6 7 8 9 10 6 C 0.000000 7 H 2.179457 0.000000 8 H 3.437631 2.491512 0.000000 9 H 2.135019 4.304890 5.002403 0.000000 10 H 1.087669 2.463459 4.306825 2.495366 0.000000 11 O 6.346995 6.849637 5.009206 6.299106 7.357407 12 C 3.693336 5.303376 4.633310 2.660343 4.591031 13 H 4.052798 5.923540 5.576147 2.462772 4.774867 14 H 4.615655 6.009130 4.923823 3.719269 5.570618 15 C 4.228774 4.592945 2.664097 4.641276 5.314711 16 H 4.934531 5.556066 3.700622 4.939804 6.015999 17 H 4.875396 4.771201 2.453486 5.590401 5.935276 18 S 5.013516 5.699066 4.208258 4.963826 5.992853 19 O 4.562874 5.785032 4.784192 3.949854 5.468249 11 12 13 14 15 11 O 0.000000 12 C 4.146884 0.000000 13 H 4.849497 1.083797 0.000000 14 H 3.691991 1.083924 1.811096 0.000000 15 C 2.941737 2.882182 3.949457 2.681973 0.000000 16 H 2.809570 2.705963 3.734076 2.111807 1.085079 17 H 3.057177 3.962366 5.024426 3.710839 1.082580 18 S 1.427902 3.102372 3.796415 2.986035 2.348623 19 O 2.598316 2.077106 2.489700 2.206744 2.900721 16 17 18 19 16 H 0.000000 17 H 1.792916 0.000000 18 S 2.521889 2.810355 0.000000 19 O 2.876408 3.730194 1.454062 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 -2.718457 -1.139867 -0.450894 2 6 0 -1.565159 -1.555331 0.124748 3 6 0 -0.584440 -0.606216 0.646373 4 6 0 -0.885428 0.815550 0.513683 5 6 0 -2.130563 1.197224 -0.143391 6 6 0 -3.010525 0.271227 -0.592873 7 1 0 -3.457525 -1.849399 -0.823455 8 1 0 -1.336315 -2.614426 0.236183 9 1 0 -2.328180 2.264681 -0.248125 10 1 0 -3.947515 0.552391 -1.068290 11 8 0 3.254602 -0.651617 -0.167561 12 6 0 0.042848 1.765995 0.850495 13 1 0 -0.066822 2.805399 0.563742 14 1 0 0.867318 1.593552 1.532700 15 6 0 0.631939 -1.043759 1.105891 16 1 0 1.247138 -0.467886 1.789482 17 1 0 0.890296 -2.094866 1.126046 18 16 0 1.983642 -0.168677 -0.603834 19 8 0 1.459403 1.186671 -0.553829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113153 0.6909576 0.5920010 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 337.3220160632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776543378E-02 A.U. after 21 cycles NFock= 20 Conv=0.69D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.16869 -1.10169 -1.08050 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84893 -0.77591 -0.74770 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59376 -0.56142 -0.54491 Alpha occ. eigenvalues -- -0.54016 -0.53153 -0.51860 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44367 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40141 -0.38038 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03884 -0.01312 0.02281 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08865 0.10090 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16548 0.17956 0.18548 0.18984 0.20313 Alpha virt. eigenvalues -- 0.20567 0.20983 0.21085 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27917 0.28858 Alpha virt. eigenvalues -- 0.29448 0.29981 0.33102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055018 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795361 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221219 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.858730 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839398 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845505 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.633241 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088853 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852261 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.543578 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821395 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823289 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801793 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.638935 Mulliken charges: 1 1 C -0.055018 2 C -0.259877 3 C 0.204639 4 C -0.142785 5 C -0.069684 6 C -0.221219 7 H 0.141270 8 H 0.160602 9 H 0.143313 10 H 0.154495 11 O -0.633241 12 C -0.088853 13 H 0.147739 14 H 0.147609 15 C -0.543578 16 H 0.178605 17 H 0.176711 18 S 1.198207 19 O -0.638935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086252 2 C -0.099274 3 C 0.204639 4 C -0.142785 5 C 0.073629 6 C -0.066724 11 O -0.633241 12 C 0.206495 15 C -0.188263 18 S 1.198207 19 O -0.638935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8228 Y= 0.5598 Z= -0.3802 Tot= 2.9028 N-N= 3.373220160632D+02 E-N=-6.031608971655D+02 KE=-3.430466700214D+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 0.000001245 0.000000375 0.000001115 2 6 -0.000004425 0.000003150 0.000003113 3 6 0.000018761 -0.000005639 0.000025215 4 6 -0.000013810 -0.000001226 -0.000014937 5 6 0.000006749 -0.000009807 -0.000010636 6 6 -0.000002615 -0.000000732 0.000006483 7 1 0.000004380 0.000000032 -0.000006820 8 1 -0.000000099 0.000000067 0.000004436 9 1 -0.000000411 0.000000442 0.000001830 10 1 -0.000002005 0.000000927 0.000004525 11 8 0.000002122 0.000003672 -0.000006263 12 6 0.000052466 0.000021236 -0.000014347 13 1 -0.000004972 -0.000002527 -0.000005197 14 1 -0.000012144 -0.000017145 0.000011063 15 6 -0.000005821 0.000010666 -0.000043378 16 1 0.000002243 -0.000000707 0.000000206 17 1 -0.000006573 -0.000007684 0.000000341 18 16 -0.000012272 0.000021189 0.000041440 19 8 -0.000022820 -0.000016288 0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052466 RMS 0.000014035 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 0.000039422 RMS 0.000012489 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01038 0.01308 0.01590 0.01724 0.01846 Eigenvalues --- 0.01935 0.02026 0.02087 0.02187 0.02390 Eigenvalues --- 0.02460 0.02478 0.02892 0.02919 0.04549 Eigenvalues --- 0.05861 0.07370 0.12350 0.15765 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19331 0.21231 0.21998 0.22422 0.24349 Eigenvalues --- 0.24698 0.24838 0.25000 0.34056 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35346 0.35388 Eigenvalues --- 0.35496 0.35539 0.35684 0.37010 0.38080 Eigenvalues --- 0.50608 0.50866 0.51670 0.53321 0.94148 Eigenvalues --- 1.06524 RFO step: Lambda=-3.61741427D-07 EMin= 1.03844486D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00166201 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 -0.00001 0.00000 -0.00001 -0.00001 2.55921 R2 2.73629 0.00000 0.00000 -0.00001 -0.00001 2.73627 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00000 0.00000 2.76102 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75772 0.00000 0.00000 0.00002 0.00002 2.75773 R7 2.59256 -0.00002 0.00000 -0.00005 -0.00005 2.59252 R8 2.75653 0.00000 0.00000 -0.00001 -0.00001 2.75652 R9 2.59002 0.00002 0.00000 0.00003 0.00003 2.59005 R10 2.55905 0.00000 0.00000 -0.00001 -0.00001 2.55905 R11 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.69834 0.00000 0.00000 0.00000 0.00000 2.69834 R14 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R15 2.04832 0.00000 0.00000 -0.00002 -0.00002 2.04830 R16 3.92516 -0.00004 0.00000 -0.00048 -0.00048 3.92468 R17 4.17014 -0.00001 0.00000 -0.00029 -0.00029 4.16985 R18 2.05050 0.00000 0.00000 0.00000 0.00000 2.05050 R19 2.04578 0.00001 0.00000 0.00002 0.00002 2.04580 R20 2.74778 -0.00003 0.00000 -0.00003 -0.00003 2.74775 A1 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A3 2.05332 0.00000 0.00000 0.00001 0.00001 2.05333 A4 2.12244 0.00000 0.00000 0.00003 0.00003 2.12246 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11845 A6 2.04213 0.00000 0.00000 -0.00002 -0.00002 2.04210 A7 2.05102 0.00000 0.00000 -0.00001 -0.00001 2.05101 A8 2.10312 -0.00002 0.00000 -0.00011 -0.00011 2.10301 A9 2.12239 0.00002 0.00000 0.00004 0.00004 2.12243 A10 2.06228 -0.00001 0.00000 -0.00003 -0.00003 2.06226 A11 2.11015 0.00000 0.00000 0.00001 0.00001 2.11016 A12 2.10294 0.00000 0.00000 0.00001 0.00001 2.10295 A13 2.12382 0.00001 0.00000 0.00002 0.00002 2.12385 A14 2.04207 0.00000 0.00000 -0.00002 -0.00002 2.04205 A15 2.11724 0.00000 0.00000 -0.00001 -0.00001 2.11723 A16 2.09759 0.00000 0.00000 -0.00001 -0.00001 2.09758 A17 2.05843 0.00000 0.00000 0.00001 0.00001 2.05844 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.13117 -0.00001 0.00000 -0.00007 -0.00007 2.13110 A20 2.16459 -0.00001 0.00000 0.00004 0.00004 2.16464 A21 1.67332 -0.00003 0.00000 -0.00011 -0.00011 1.67320 A22 1.97803 0.00002 0.00000 0.00001 0.00001 1.97803 A23 1.72907 0.00003 0.00000 0.00021 0.00021 1.72927 A24 2.14651 0.00001 0.00000 0.00004 0.00004 2.14655 A25 2.12643 -0.00001 0.00000 -0.00009 -0.00009 2.12634 A26 1.94793 0.00000 0.00000 0.00001 0.00001 1.94794 A27 2.24677 -0.00001 0.00000 -0.00002 -0.00002 2.24675 A28 2.12834 -0.00003 0.00000 0.00016 0.00016 2.12850 A29 1.87666 -0.00004 0.00000 -0.00069 -0.00069 1.87596 D1 0.02036 0.00000 0.00000 -0.00006 -0.00006 0.02031 D2 3.14154 0.00000 0.00000 0.00021 0.00021 -3.14144 D3 -3.12203 0.00000 0.00000 -0.00028 -0.00028 -3.12231 D4 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00087 D5 -0.00508 0.00000 0.00000 -0.00002 -0.00002 -0.00510 D6 3.13454 0.00000 0.00000 0.00002 0.00002 3.13456 D7 3.13728 0.00000 0.00000 0.00020 0.00020 3.13748 D8 -0.00628 0.00000 0.00000 0.00024 0.00024 -0.00604 D9 -0.01023 0.00000 0.00000 0.00041 0.00041 -0.00981 D10 -3.03005 0.00001 0.00000 0.00110 0.00110 -3.02895 D11 -3.13226 0.00000 0.00000 0.00016 0.00016 -3.13210 D12 0.13111 0.00001 0.00000 0.00084 0.00084 0.13195 D13 -0.01395 -0.00001 0.00000 -0.00067 -0.00067 -0.01462 D14 -3.02213 -0.00001 0.00000 -0.00067 -0.00067 -3.02280 D15 3.00444 -0.00002 0.00000 -0.00138 -0.00138 3.00307 D16 -0.00374 -0.00002 0.00000 -0.00137 -0.00137 -0.00511 D17 -2.77194 -0.00001 0.00000 -0.00037 -0.00037 -2.77231 D18 -0.03369 -0.00001 0.00000 -0.00049 -0.00049 -0.03418 D19 0.49649 0.00001 0.00000 0.00035 0.00035 0.49684 D20 -3.04845 0.00000 0.00000 0.00023 0.00023 -3.04822 D21 0.02940 0.00001 0.00000 0.00063 0.00063 0.03003 D22 -3.12321 0.00000 0.00000 0.00020 0.00020 -3.12301 D23 3.03816 0.00001 0.00000 0.00062 0.00062 3.03878 D24 -0.11445 0.00000 0.00000 0.00019 0.00019 -0.11426 D25 2.90357 -0.00001 0.00000 -0.00065 -0.00065 2.90291 D26 -0.39478 -0.00002 0.00000 -0.00082 -0.00082 -0.39560 D27 1.07843 -0.00002 0.00000 -0.00081 -0.00081 1.07762 D28 -0.10152 -0.00001 0.00000 -0.00064 -0.00064 -0.10216 D29 2.88332 -0.00002 0.00000 -0.00081 -0.00081 2.88251 D30 -1.92665 -0.00002 0.00000 -0.00080 -0.00080 -1.92745 D31 -0.02024 -0.00001 0.00000 -0.00027 -0.00027 -0.02052 D32 3.12340 -0.00001 0.00000 -0.00032 -0.00032 3.12308 D33 3.13284 0.00000 0.00000 0.00017 0.00017 3.13301 D34 -0.00670 0.00000 0.00000 0.00013 0.00013 -0.00657 D35 -0.98766 -0.00003 0.00000 -0.00210 -0.00210 -0.98976 D36 3.13337 -0.00002 0.00000 -0.00204 -0.00204 3.13132 D37 -1.82077 0.00000 0.00000 0.00010 0.00010 -1.82066 D38 -1.33179 -0.00001 0.00000 -0.00044 -0.00044 -1.33223 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006899 0.001800 NO RMS Displacement 0.001662 0.001200 NO Predicted change in Energy=-1.808970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766867 -1.138676 -0.431989 2 6 0 -1.613387 -1.554195 0.143237 3 6 0 -0.632184 -0.605146 0.664066 4 6 0 -0.933151 0.816645 0.531509 5 6 0 -2.178345 1.198362 -0.125420 6 6 0 -3.058706 0.272430 -0.574244 7 1 0 -3.506156 -1.848170 -0.804182 8 1 0 -1.384611 -2.613301 0.254708 9 1 0 -2.375862 2.265831 -0.230232 10 1 0 -3.995865 0.553662 -1.049287 11 8 0 3.209456 -0.648665 -0.145678 12 6 0 -0.004817 1.767066 0.868294 13 1 0 -0.114271 2.806365 0.581078 14 1 0 0.819305 1.594826 1.550955 15 6 0 0.584748 -1.042825 1.121912 16 1 0 1.200924 -0.467104 1.804753 17 1 0 0.842930 -2.093991 1.141670 18 16 0 1.937833 -0.168105 -0.582645 19 8 0 1.411940 1.186671 -0.535006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354274 0.000000 3 C 2.458224 1.461067 0.000000 4 C 2.848530 2.496870 1.459330 0.000000 5 C 2.429422 2.822751 2.503307 1.458689 0.000000 6 C 1.447973 2.437270 2.862090 2.456999 1.354189 7 H 1.090164 2.136960 3.458406 3.937723 3.391925 8 H 2.134644 1.089252 2.183210 3.470586 3.911942 9 H 3.432821 3.913239 3.476016 2.182156 1.090636 10 H 2.180711 3.397260 3.948768 3.456631 2.138351 11 O 6.003209 4.915615 3.926293 4.445999 5.695641 12 C 4.214617 3.760849 2.462253 1.370594 2.456648 13 H 4.860650 4.631796 3.451598 2.152209 2.710206 14 H 4.925924 4.220900 2.780876 2.171621 3.457358 15 C 3.695554 2.459899 1.371900 2.471886 3.770072 16 H 4.604063 3.444234 2.163448 2.797041 4.233062 17 H 4.052119 2.705872 2.149588 3.463895 4.644697 18 S 4.806132 3.880634 2.889686 3.233206 4.361102 19 O 4.783334 4.138232 2.970998 2.602658 3.613592 6 7 8 9 10 6 C 0.000000 7 H 2.179455 0.000000 8 H 3.437615 2.491511 0.000000 9 H 2.135010 4.304879 5.002367 0.000000 10 H 1.087669 2.463471 4.306821 2.495352 0.000000 11 O 6.349956 6.853604 5.012540 6.300572 7.360621 12 C 3.693385 5.303441 4.633351 2.660335 4.591071 13 H 4.052813 5.923557 5.576115 2.462762 4.774886 14 H 4.615644 6.009201 4.924006 3.719136 5.570560 15 C 4.228664 4.592811 2.663985 4.641197 5.314592 16 H 4.934672 5.556122 3.700513 4.939990 6.016156 17 H 4.875149 4.770882 2.453227 5.590240 5.935006 18 S 5.015929 5.701641 4.209368 4.965501 5.995621 19 O 4.563338 5.785359 4.783736 3.950307 5.468962 11 12 13 14 15 11 O 0.000000 12 C 4.146739 0.000000 13 H 4.848975 1.083796 0.000000 14 H 3.691157 1.083914 1.811091 0.000000 15 C 2.941299 2.882256 3.949353 2.682591 0.000000 16 H 2.805592 2.705972 3.733995 2.112251 1.085080 17 H 3.057234 3.962471 5.024339 3.711529 1.082589 18 S 1.427902 3.102257 3.796426 2.985177 2.345525 19 O 2.598287 2.076851 2.489653 2.206590 2.898323 16 17 18 19 16 H 0.000000 17 H 1.792931 0.000000 18 S 2.516368 2.807332 0.000000 19 O 2.872973 3.727970 1.454046 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 -2.719900 -1.139620 -0.449858 2 6 0 -1.566153 -1.555271 0.124737 3 6 0 -0.584689 -0.606341 0.645292 4 6 0 -0.885699 0.815481 0.513164 5 6 0 -2.131199 1.197348 -0.143098 6 6 0 -3.011786 0.271519 -0.591690 7 1 0 -3.459375 -1.849028 -0.821843 8 1 0 -1.337339 -2.614403 0.235886 9 1 0 -2.328751 2.264840 -0.247601 10 1 0 -3.949166 0.552860 -1.066232 11 8 0 3.256565 -0.649751 -0.166285 12 6 0 0.042809 1.765822 0.849699 13 1 0 -0.066766 2.805179 0.562744 14 1 0 0.867252 1.593432 1.531934 15 6 0 0.632454 -1.044129 1.102472 16 1 0 1.248962 -0.468555 1.785136 17 1 0 0.890630 -2.095303 1.121895 18 16 0 1.984742 -0.169085 -0.602552 19 8 0 1.458892 1.185688 -0.554390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0138199 0.6905918 0.5916161 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 337.3255544552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000014 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372696300008E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028577 0.000039138 -0.000026498 2 6 0.000046293 0.000016180 0.000041866 3 6 -0.000212709 0.000116812 -0.000111674 4 6 -0.000069936 -0.000161096 -0.000040678 5 6 0.000034371 0.000007098 0.000042875 6 6 -0.000013932 -0.000047889 0.000003167 7 1 0.000000531 -0.000000808 -0.000001391 8 1 -0.000004770 -0.000001616 0.000008339 9 1 0.000004035 0.000001650 -0.000008770 10 1 -0.000000387 0.000001144 -0.000000829 11 8 0.000038106 -0.000020984 0.000055065 12 6 0.000195153 0.000039060 -0.000082443 13 1 -0.000006436 0.000005188 -0.000001791 14 1 -0.000018291 -0.000016782 0.000025187 15 6 0.000277829 -0.000023940 -0.000008431 16 1 -0.000072366 -0.000020083 0.000198463 17 1 -0.000029694 -0.000038657 0.000033503 18 16 -0.000021458 -0.000063079 -0.000216647 19 8 -0.000117763 0.000168665 0.000090686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277829 RMS 0.000083536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256893 RMS 0.000078679 Search for a local minimum. Step number 2 out of a maximum of 97 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 1 2 DE= 8.02D-07 DEPred=-1.81D-07 R=-4.44D+00 Trust test=-4.44D+00 RLast= 4.67D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01038 0.01452 0.01631 0.01709 0.01851 Eigenvalues --- 0.01953 0.02022 0.02087 0.02194 0.02361 Eigenvalues --- 0.02396 0.02596 0.02906 0.04506 0.05593 Eigenvalues --- 0.06090 0.11175 0.15236 0.15466 0.15974 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16588 Eigenvalues --- 0.19587 0.21998 0.22392 0.23918 0.24528 Eigenvalues --- 0.24751 0.24987 0.27592 0.34079 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35351 0.35482 Eigenvalues --- 0.35538 0.35635 0.36101 0.37019 0.38352 Eigenvalues --- 0.50718 0.51667 0.53240 0.57130 0.94748 Eigenvalues --- 1.06747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.46258514D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.15484 0.84516 Iteration 1 RMS(Cart)= 0.00118405 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00004 0.00001 0.00000 0.00001 2.55921 R2 2.73627 -0.00004 0.00001 -0.00003 -0.00002 2.73626 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 -0.00003 0.00000 -0.00002 -0.00002 2.76100 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75773 -0.00004 -0.00001 0.00000 -0.00001 2.75772 R7 2.59252 0.00026 0.00004 0.00002 0.00006 2.59257 R8 2.75652 -0.00003 0.00001 -0.00002 -0.00002 2.75650 R9 2.59005 0.00009 -0.00003 0.00007 0.00004 2.59009 R10 2.55905 0.00002 0.00001 0.00000 0.00000 2.55905 R11 2.06100 0.00000 0.00000 0.00000 0.00000 2.06100 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.69834 0.00006 0.00000 0.00001 0.00001 2.69835 R14 2.04808 0.00001 0.00000 0.00000 0.00000 2.04808 R15 2.04830 -0.00003 0.00002 -0.00002 -0.00001 2.04830 R16 3.92468 -0.00015 0.00041 -0.00097 -0.00056 3.92412 R17 4.16985 0.00011 0.00025 0.00024 0.00048 4.17033 R18 2.05050 0.00007 0.00000 0.00004 0.00003 2.05054 R19 2.04580 0.00003 -0.00001 0.00003 0.00002 2.04582 R20 2.74775 0.00009 0.00003 -0.00002 0.00000 2.74775 A1 2.10878 0.00000 0.00001 -0.00001 0.00000 2.10878 A2 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 A3 2.05333 0.00000 -0.00001 0.00001 0.00000 2.05333 A4 2.12246 0.00001 -0.00002 0.00003 0.00001 2.12248 A5 2.11845 -0.00001 0.00000 0.00000 0.00000 2.11845 A6 2.04210 0.00000 0.00002 -0.00003 -0.00001 2.04209 A7 2.05101 -0.00003 0.00001 -0.00002 -0.00001 2.05100 A8 2.10301 -0.00001 0.00009 -0.00011 -0.00002 2.10300 A9 2.12243 0.00004 -0.00004 0.00012 0.00008 2.12251 A10 2.06226 0.00004 0.00002 -0.00001 0.00001 2.06227 A11 2.11016 -0.00001 -0.00001 0.00002 0.00001 2.11017 A12 2.10295 -0.00003 -0.00001 0.00000 -0.00001 2.10294 A13 2.12385 -0.00001 -0.00002 0.00003 0.00001 2.12386 A14 2.04205 0.00000 0.00001 -0.00002 0.00000 2.04204 A15 2.11723 0.00000 0.00001 -0.00001 0.00000 2.11723 A16 2.09758 -0.00001 0.00001 -0.00002 -0.00001 2.09757 A17 2.05844 0.00001 -0.00001 0.00002 0.00001 2.05845 A18 2.12716 0.00001 0.00000 0.00000 0.00000 2.12716 A19 2.13110 0.00006 0.00006 -0.00004 0.00001 2.13112 A20 2.16464 -0.00009 -0.00004 -0.00012 -0.00015 2.16449 A21 1.67320 0.00003 0.00010 -0.00014 -0.00004 1.67316 A22 1.97803 0.00002 0.00000 0.00010 0.00010 1.97813 A23 1.72927 -0.00017 -0.00017 -0.00002 -0.00019 1.72908 A24 2.14655 -0.00006 -0.00003 -0.00011 -0.00014 2.14641 A25 2.12634 -0.00003 0.00007 -0.00023 -0.00016 2.12618 A26 1.94794 0.00002 -0.00001 -0.00007 -0.00008 1.94786 A27 2.24675 -0.00002 0.00002 -0.00004 -0.00002 2.24673 A28 2.12850 0.00013 -0.00014 0.00008 -0.00006 2.12844 A29 1.87596 0.00013 0.00059 -0.00039 0.00019 1.87616 D1 0.02031 -0.00002 0.00005 -0.00018 -0.00013 0.02018 D2 -3.14144 -0.00006 -0.00018 -0.00014 -0.00032 3.14143 D3 -3.12231 0.00001 0.00024 -0.00022 0.00002 -3.12229 D4 -0.00087 -0.00003 0.00001 -0.00018 -0.00017 -0.00104 D5 -0.00510 0.00003 0.00002 0.00025 0.00026 -0.00484 D6 3.13456 0.00002 -0.00002 0.00021 0.00019 3.13475 D7 3.13748 0.00000 -0.00017 0.00029 0.00012 3.13760 D8 -0.00604 -0.00001 -0.00020 0.00025 0.00005 -0.00600 D9 -0.00981 -0.00002 -0.00035 0.00011 -0.00024 -0.01006 D10 -3.02895 -0.00011 -0.00093 0.00019 -0.00074 -3.02968 D11 -3.13210 0.00001 -0.00013 0.00007 -0.00006 -3.13216 D12 0.13195 -0.00008 -0.00071 0.00016 -0.00055 0.13140 D13 -0.01462 0.00006 0.00057 -0.00010 0.00047 -0.01415 D14 -3.02280 0.00005 0.00056 -0.00018 0.00038 -3.02242 D15 3.00307 0.00015 0.00116 -0.00020 0.00097 3.00403 D16 -0.00511 0.00014 0.00116 -0.00028 0.00087 -0.00424 D17 -2.77231 0.00021 0.00031 0.00092 0.00123 -2.77108 D18 -0.03418 0.00000 0.00041 -0.00038 0.00004 -0.03414 D19 0.49684 0.00013 -0.00030 0.00101 0.00072 0.49756 D20 -3.04822 -0.00009 -0.00019 -0.00028 -0.00047 -3.04869 D21 0.03003 -0.00006 -0.00053 0.00017 -0.00036 0.02967 D22 -3.12301 -0.00002 -0.00017 -0.00006 -0.00023 -3.12324 D23 3.03878 -0.00004 -0.00052 0.00026 -0.00027 3.03851 D24 -0.11426 -0.00001 -0.00016 0.00003 -0.00014 -0.11440 D25 2.90291 0.00009 0.00055 0.00002 0.00058 2.90349 D26 -0.39560 0.00008 0.00069 -0.00044 0.00025 -0.39535 D27 1.07762 0.00025 0.00068 0.00015 0.00083 1.07845 D28 -0.10216 0.00007 0.00054 -0.00006 0.00048 -0.10168 D29 2.88251 0.00006 0.00069 -0.00053 0.00016 2.88267 D30 -1.92745 0.00024 0.00067 0.00006 0.00074 -1.92671 D31 -0.02052 0.00001 0.00023 -0.00024 -0.00001 -0.02053 D32 3.12308 0.00002 0.00027 -0.00020 0.00006 3.12315 D33 3.13301 -0.00003 -0.00014 0.00000 -0.00015 3.13286 D34 -0.00657 -0.00002 -0.00011 0.00004 -0.00007 -0.00664 D35 -0.98976 0.00012 0.00177 -0.00106 0.00072 -0.98904 D36 3.13132 0.00009 0.00173 -0.00097 0.00076 3.13208 D37 -1.82066 0.00003 -0.00009 0.00009 0.00000 -1.82066 D38 -1.33223 0.00005 0.00037 -0.00023 0.00014 -1.33209 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005180 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-9.108190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766298 -1.138709 -0.432418 2 6 0 -1.612970 -1.554216 0.143131 3 6 0 -0.631997 -0.605177 0.664386 4 6 0 -0.932873 0.816607 0.531623 5 6 0 -2.178022 1.198317 -0.125375 6 6 0 -3.058255 0.272385 -0.574454 7 1 0 -3.505426 -1.848211 -0.804913 8 1 0 -1.384237 -2.613321 0.254707 9 1 0 -2.375562 2.265787 -0.230139 10 1 0 -3.995359 0.553618 -1.049606 11 8 0 3.208325 -0.648856 -0.148419 12 6 0 -0.004515 1.767042 0.868391 13 1 0 -0.114138 2.806410 0.581490 14 1 0 0.819604 1.594628 1.551008 15 6 0 0.584503 -1.042962 1.123371 16 1 0 1.199664 -0.467498 1.807371 17 1 0 0.842301 -2.094224 1.143622 18 16 0 1.936758 -0.167442 -0.584620 19 8 0 1.411412 1.187500 -0.535659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354277 0.000000 3 C 2.458226 1.461058 0.000000 4 C 2.848523 2.496849 1.459322 0.000000 5 C 2.429411 2.822732 2.503300 1.458680 0.000000 6 C 1.447964 2.437262 2.862092 2.456997 1.354191 7 H 1.090163 2.136963 3.458406 3.937716 3.391918 8 H 2.134645 1.089253 2.183196 3.470564 3.911923 9 H 3.432810 3.913220 3.476008 2.182145 1.090637 10 H 2.180708 3.397258 3.948770 3.456627 2.138353 11 O 6.001394 4.914221 3.925638 4.445173 5.694323 12 C 4.214610 3.760835 2.462270 1.370616 2.456655 13 H 4.860651 4.631815 3.451663 2.152239 2.710210 14 H 4.925830 4.220752 2.780717 2.171552 3.457323 15 C 3.695607 2.459907 1.371931 2.471961 3.770178 16 H 4.603915 3.444062 2.163412 2.797172 4.233109 17 H 4.052024 2.705725 2.149531 3.463917 4.644732 18 S 4.804712 3.879862 2.889659 3.232511 4.359772 19 O 4.782799 4.138194 2.971417 2.602369 3.612823 6 7 8 9 10 6 C 0.000000 7 H 2.179449 0.000000 8 H 3.437607 2.491511 0.000000 9 H 2.135011 4.304873 5.002349 0.000000 10 H 1.087670 2.463472 4.306820 2.495353 0.000000 11 O 6.348246 6.851561 5.011314 6.299335 7.358747 12 C 3.693391 5.303431 4.633338 2.660335 4.591073 13 H 4.052816 5.923550 5.576148 2.462734 4.774874 14 H 4.615594 6.009109 4.923835 3.719143 5.570527 15 C 4.228763 4.592845 2.663934 4.641314 5.314700 16 H 4.934612 5.555922 3.700252 4.940095 6.016084 17 H 4.875138 4.770748 2.452979 5.590310 5.935004 18 S 5.014350 5.700077 4.209014 4.964107 5.993843 19 O 4.562551 5.784750 4.783992 3.949332 5.468009 11 12 13 14 15 11 O 0.000000 12 C 4.146421 0.000000 13 H 4.848752 1.083797 0.000000 14 H 3.691512 1.083911 1.811147 0.000000 15 C 2.942314 2.882373 3.949607 2.682355 0.000000 16 H 2.809400 2.706455 3.734613 2.112471 1.085098 17 H 3.058845 3.962603 5.024638 3.711349 1.082600 18 S 1.427906 3.101936 3.796021 2.985603 2.347841 19 O 2.598279 2.076553 2.489215 2.206845 2.900193 16 17 18 19 16 H 0.000000 17 H 1.792905 0.000000 18 S 2.520905 2.810186 0.000000 19 O 2.876395 3.730092 1.454047 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 -2.719144 -1.139388 -0.450788 2 6 0 -1.565805 -1.555232 0.124492 3 6 0 -0.584621 -0.606490 0.645892 4 6 0 -0.885301 0.815377 0.513575 5 6 0 -2.130478 1.197462 -0.143153 6 6 0 -3.010909 0.271790 -0.592383 7 1 0 -3.458427 -1.848673 -0.823391 8 1 0 -1.337216 -2.614404 0.235735 9 1 0 -2.327872 2.264991 -0.247586 10 1 0 -3.948032 0.553300 -1.067333 11 8 0 3.255589 -0.650512 -0.167424 12 6 0 0.043243 1.765576 0.850494 13 1 0 -0.066261 2.805043 0.563904 14 1 0 0.867425 1.592843 1.532954 15 6 0 0.631873 -1.044589 1.104593 16 1 0 1.247208 -0.469413 1.788679 17 1 0 0.889515 -2.095896 1.124510 18 16 0 1.984037 -0.168782 -0.603322 19 8 0 1.458901 1.186224 -0.553905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0122772 0.6908148 0.5918689 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 337.3227221925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000009 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372789217306E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016708 0.000015343 -0.000007382 2 6 0.000018590 0.000002268 0.000008862 3 6 -0.000078262 0.000064180 -0.000037512 4 6 -0.000048056 -0.000087722 -0.000020606 5 6 0.000022366 0.000006672 0.000023857 6 6 -0.000007330 -0.000022623 -0.000008068 7 1 0.000000740 -0.000000636 -0.000000823 8 1 -0.000002187 -0.000001618 0.000000853 9 1 0.000001492 0.000001184 -0.000004902 10 1 -0.000000345 0.000000786 0.000001498 11 8 -0.000001458 -0.000006834 0.000023329 12 6 0.000108410 0.000015607 -0.000045694 13 1 -0.000000410 0.000000011 -0.000006850 14 1 -0.000004457 -0.000012119 0.000014326 15 6 0.000089452 0.000010168 0.000019013 16 1 -0.000001101 -0.000002778 0.000014038 17 1 0.000011460 -0.000002540 -0.000013595 18 16 -0.000018085 -0.000062697 -0.000014256 19 8 -0.000074112 0.000083347 0.000053912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108410 RMS 0.000034733 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 0.000132753 RMS 0.000034119 Search for a local minimum. Step number 3 out of a maximum of 97 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 1 2 3 DE= -9.29D-07 DEPred=-9.11D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.08D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00263 0.01384 0.01635 0.01665 0.01854 Eigenvalues --- 0.02007 0.02020 0.02087 0.02210 0.02347 Eigenvalues --- 0.02446 0.02867 0.02967 0.04559 0.05546 Eigenvalues --- 0.06145 0.10745 0.14316 0.15412 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16003 0.16576 Eigenvalues --- 0.20105 0.21998 0.22496 0.23929 0.24462 Eigenvalues --- 0.24978 0.26015 0.34031 0.34627 0.34739 Eigenvalues --- 0.34794 0.34899 0.35083 0.35449 0.35538 Eigenvalues --- 0.35623 0.35933 0.36838 0.38205 0.50079 Eigenvalues --- 0.51658 0.53112 0.55162 0.73345 1.02525 Eigenvalues --- 1.06686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.12603389D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.55119 0.13136 1.41983 Iteration 1 RMS(Cart)= 0.00247147 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00002 0.00000 0.00002 0.00003 2.55924 R2 2.73626 0.00000 0.00005 -0.00028 -0.00023 2.73602 R3 2.06011 0.00000 0.00000 -0.00002 -0.00002 2.06009 R4 2.76100 -0.00001 0.00003 -0.00020 -0.00017 2.76083 R5 2.05839 0.00000 0.00000 0.00002 0.00002 2.05841 R6 2.75772 -0.00008 0.00000 -0.00021 -0.00021 2.75751 R7 2.59257 0.00009 -0.00002 0.00035 0.00032 2.59290 R8 2.75650 -0.00002 0.00004 -0.00027 -0.00024 2.75627 R9 2.59009 0.00002 -0.00011 0.00067 0.00057 2.59066 R10 2.55905 0.00002 0.00000 0.00002 0.00002 2.55907 R11 2.06100 0.00000 0.00000 0.00002 0.00002 2.06102 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.69835 0.00001 -0.00001 0.00007 0.00006 2.69841 R14 2.04808 0.00000 0.00000 0.00001 0.00001 2.04809 R15 2.04830 -0.00001 0.00003 -0.00015 -0.00011 2.04818 R16 3.92412 -0.00011 0.00156 -0.01034 -0.00879 3.91533 R17 4.17033 0.00001 -0.00034 0.00170 0.00137 4.17170 R18 2.05054 0.00001 -0.00006 0.00035 0.00029 2.05083 R19 2.04582 0.00000 -0.00006 0.00033 0.00028 2.04610 R20 2.74775 0.00006 0.00004 -0.00016 -0.00012 2.74763 A1 2.10878 0.00000 0.00002 -0.00012 -0.00010 2.10867 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 A3 2.05333 0.00000 -0.00002 0.00011 0.00009 2.05342 A4 2.12248 -0.00001 -0.00005 0.00027 0.00021 2.12269 A5 2.11845 0.00000 0.00000 -0.00001 0.00000 2.11844 A6 2.04209 0.00001 0.00005 -0.00025 -0.00021 2.04189 A7 2.05100 0.00000 0.00003 -0.00019 -0.00015 2.05085 A8 2.10300 0.00005 0.00018 -0.00084 -0.00067 2.10233 A9 2.12251 -0.00005 -0.00019 0.00086 0.00068 2.12318 A10 2.06227 0.00003 0.00002 -0.00001 0.00001 2.06228 A11 2.11017 -0.00011 -0.00003 -0.00029 -0.00031 2.10985 A12 2.10294 0.00007 -0.00001 0.00030 0.00029 2.10324 A13 2.12386 -0.00002 -0.00005 0.00019 0.00014 2.12400 A14 2.04204 0.00001 0.00003 -0.00014 -0.00011 2.04193 A15 2.11723 0.00001 0.00002 -0.00007 -0.00005 2.11718 A16 2.09757 -0.00001 0.00003 -0.00016 -0.00013 2.09744 A17 2.05845 0.00000 -0.00003 0.00017 0.00014 2.05859 A18 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A19 2.13112 0.00004 0.00008 -0.00018 -0.00011 2.13101 A20 2.16449 -0.00002 0.00017 -0.00146 -0.00129 2.16320 A21 1.67316 -0.00013 0.00023 -0.00192 -0.00169 1.67147 A22 1.97813 -0.00001 -0.00016 0.00111 0.00095 1.97908 A23 1.72908 0.00006 0.00000 0.00014 0.00014 1.72922 A24 2.14641 0.00000 0.00016 -0.00099 -0.00084 2.14557 A25 2.12618 0.00001 0.00037 -0.00212 -0.00176 2.12442 A26 1.94786 0.00000 0.00011 -0.00067 -0.00057 1.94729 A27 2.24673 0.00000 0.00006 -0.00036 -0.00030 2.24642 A28 2.12844 -0.00009 -0.00014 -0.00023 -0.00037 2.12807 A29 1.87616 -0.00006 0.00068 -0.00301 -0.00233 1.87383 D1 0.02018 0.00000 0.00029 -0.00154 -0.00126 0.01892 D2 3.14143 0.00000 0.00020 -0.00112 -0.00092 3.14051 D3 -3.12229 0.00000 0.00037 -0.00211 -0.00174 -3.12403 D4 -0.00104 0.00000 0.00028 -0.00169 -0.00140 -0.00244 D5 -0.00484 0.00000 -0.00038 0.00221 0.00182 -0.00301 D6 3.13475 0.00000 -0.00033 0.00177 0.00145 3.13620 D7 3.13760 0.00000 -0.00047 0.00276 0.00229 3.13989 D8 -0.00600 0.00000 -0.00041 0.00232 0.00191 -0.00408 D9 -0.01006 0.00000 -0.00021 0.00109 0.00088 -0.00918 D10 -3.02968 0.00001 -0.00042 0.00256 0.00214 -3.02754 D11 -3.13216 0.00000 -0.00013 0.00068 0.00055 -3.13161 D12 0.13140 0.00001 -0.00033 0.00215 0.00181 0.13321 D13 -0.01415 0.00000 0.00022 -0.00122 -0.00099 -0.01514 D14 -3.02242 0.00000 0.00035 -0.00127 -0.00091 -3.02333 D15 3.00403 -0.00001 0.00046 -0.00283 -0.00237 3.00166 D16 -0.00424 0.00000 0.00059 -0.00288 -0.00229 -0.00653 D17 -2.77108 0.00001 -0.00138 0.00857 0.00719 -2.76389 D18 -0.03414 0.00001 0.00064 -0.00326 -0.00262 -0.03676 D19 0.49756 0.00002 -0.00161 0.01018 0.00856 0.50612 D20 -3.04869 0.00002 0.00041 -0.00165 -0.00125 -3.04994 D21 0.02967 0.00001 -0.00034 0.00195 0.00162 0.03128 D22 -3.12324 0.00001 0.00007 -0.00015 -0.00008 -3.12332 D23 3.03851 -0.00001 -0.00047 0.00195 0.00149 3.04000 D24 -0.11440 -0.00001 -0.00006 -0.00015 -0.00021 -0.11461 D25 2.90349 -0.00003 0.00003 -0.00104 -0.00100 2.90249 D26 -0.39535 -0.00001 0.00078 -0.00535 -0.00457 -0.39993 D27 1.07845 -0.00003 -0.00014 0.00014 0.00000 1.07845 D28 -0.10168 -0.00002 0.00017 -0.00106 -0.00090 -0.10257 D29 2.88267 0.00000 0.00091 -0.00538 -0.00447 2.87820 D30 -1.92671 -0.00002 -0.00001 0.00011 0.00010 -1.92661 D31 -0.02053 0.00000 0.00041 -0.00240 -0.00199 -0.02252 D32 3.12315 0.00000 0.00035 -0.00195 -0.00160 3.12155 D33 3.13286 -0.00001 -0.00002 -0.00021 -0.00022 3.13264 D34 -0.00664 0.00000 -0.00008 0.00024 0.00017 -0.00648 D35 -0.98904 0.00006 0.00187 -0.00569 -0.00383 -0.99287 D36 3.13208 0.00004 0.00173 -0.00504 -0.00331 3.12877 D37 -1.82066 0.00002 -0.00015 0.00080 0.00066 -1.82000 D38 -1.33209 0.00003 0.00040 -0.00108 -0.00068 -1.33277 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.008202 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-8.718223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765946 -1.138542 -0.431843 2 6 0 -1.612367 -1.553701 0.143486 3 6 0 -0.630808 -0.604630 0.663327 4 6 0 -0.931916 0.816975 0.530393 5 6 0 -2.177120 1.198358 -0.126413 6 6 0 -3.058267 0.272375 -0.573629 7 1 0 -3.504684 -1.848256 -0.804682 8 1 0 -1.383629 -2.612749 0.255694 9 1 0 -2.374776 2.265815 -0.231188 10 1 0 -3.996117 0.553572 -1.047331 11 8 0 3.206708 -0.646228 -0.144713 12 6 0 -0.003146 1.767512 0.866957 13 1 0 -0.112336 2.806689 0.579178 14 1 0 0.818274 1.594917 1.552682 15 6 0 0.586666 -1.043113 1.119562 16 1 0 1.199850 -0.470505 1.807968 17 1 0 0.841688 -2.095202 1.139956 18 16 0 1.933770 -0.168042 -0.580573 19 8 0 1.407072 1.186437 -0.535335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354292 0.000000 3 C 2.458307 1.460968 0.000000 4 C 2.848440 2.496560 1.459211 0.000000 5 C 2.429219 2.822343 2.503105 1.458554 0.000000 6 C 1.447841 2.437096 2.862124 2.456995 1.354203 7 H 1.090155 2.136973 3.458442 3.937642 3.391804 8 H 2.134664 1.089263 2.182990 3.470232 3.911543 9 H 3.432627 3.912845 3.475778 2.181969 1.090647 10 H 2.180688 3.397192 3.948808 3.456577 2.138361 11 O 5.999784 4.912234 3.921886 4.441277 5.691084 12 C 4.214866 3.760779 2.462211 1.370916 2.457007 13 H 4.860932 4.631730 3.451520 2.152453 2.710705 14 H 4.925116 4.219910 2.780071 2.171044 3.456733 15 C 3.695399 2.459506 1.372102 2.472476 3.770300 16 H 4.603321 3.442727 2.163216 2.798969 4.234484 17 H 4.049786 2.703434 2.148773 3.463814 4.643751 18 S 4.801179 3.875487 2.883567 3.227485 4.355769 19 O 4.778108 4.133542 2.966087 2.596757 3.607463 6 7 8 9 10 6 C 0.000000 7 H 2.179392 0.000000 8 H 3.437460 2.491530 0.000000 9 H 2.135001 4.304785 5.001981 0.000000 10 H 1.087671 2.463568 4.306804 2.495318 0.000000 11 O 6.346472 6.850052 5.009862 6.296065 7.357644 12 C 3.693845 5.303672 4.633148 2.660613 4.591511 13 H 4.053421 5.923818 5.575942 2.463306 4.775545 14 H 4.614963 6.008375 4.922906 3.718583 5.569814 15 C 4.228823 4.592399 2.663098 4.641516 5.314766 16 H 4.935123 5.554888 3.697719 4.942019 6.016605 17 H 4.873545 4.767972 2.449859 5.589646 5.933345 18 S 5.011432 5.696502 4.204887 4.960776 5.991841 19 O 4.558095 5.779902 4.779912 3.944608 5.464166 11 12 13 14 15 11 O 0.000000 12 C 4.141591 0.000000 13 H 4.843832 1.083803 0.000000 14 H 3.688970 1.083853 1.811666 0.000000 15 C 2.936073 2.882932 3.949885 2.683363 0.000000 16 H 2.805587 2.709505 3.737881 2.115831 1.085254 17 H 3.056667 3.963437 5.025253 3.713202 1.082748 18 S 1.427938 3.097314 3.792175 2.983812 2.338995 19 O 2.598064 2.071904 2.485147 2.207568 2.895280 16 17 18 19 16 H 0.000000 17 H 1.792807 0.000000 18 S 2.516992 2.804783 0.000000 19 O 2.877407 3.727655 1.453985 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 -2.718619 -1.139205 -0.448906 2 6 0 -1.564519 -1.554917 0.124978 3 6 0 -0.582306 -0.606338 0.644479 4 6 0 -0.883348 0.815399 0.512820 5 6 0 -2.129159 1.197404 -0.142471 6 6 0 -3.010886 0.271850 -0.589433 7 1 0 -3.457832 -1.848561 -0.821486 8 1 0 -1.335817 -2.614073 0.236231 9 1 0 -2.326772 2.264960 -0.246318 10 1 0 -3.949173 0.553502 -1.061998 11 8 0 3.254389 -0.647917 -0.167452 12 6 0 0.045893 1.765577 0.849099 13 1 0 -0.063441 2.804966 0.562140 14 1 0 0.867978 1.592399 1.533878 15 6 0 0.635566 -1.045302 1.099189 16 1 0 1.249523 -0.473250 1.787367 17 1 0 0.890462 -2.097440 1.118606 18 16 0 1.981080 -0.169256 -0.601703 19 8 0 1.454617 1.185265 -0.555010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0156510 0.6919512 0.5925230 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 337.4366426281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 -0.000280 -0.000051 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373045394622E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175437 0.000186927 -0.000076227 2 6 0.000249746 0.000024697 0.000100521 3 6 -0.001095373 0.000573385 -0.000401344 4 6 -0.000475702 -0.000818008 -0.000113719 5 6 0.000201486 0.000127098 0.000285888 6 6 -0.000049540 -0.000242107 -0.000121912 7 1 -0.000025576 -0.000008932 0.000039467 8 1 -0.000013850 -0.000013122 -0.000027573 9 1 0.000008853 0.000004800 -0.000038303 10 1 0.000010259 0.000000220 -0.000015845 11 8 0.000250372 -0.000071285 0.000150489 12 6 0.000719919 0.000039500 -0.000323256 13 1 0.000022091 0.000012248 -0.000021515 14 1 0.000074196 0.000058067 0.000064658 15 6 0.000686711 -0.000029581 0.000269869 16 1 0.000030629 -0.000003398 0.000063018 17 1 0.000132454 -0.000012728 -0.000047965 18 16 0.000101006 -0.000869234 -0.000235819 19 8 -0.000652243 0.001041452 0.000449568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095373 RMS 0.000345271 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 0.001006092 RMS 0.000197518 Search for a local minimum. Step number 4 out of a maximum of 97 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 1 2 3 4 DE= -2.56D-06 DEPred=-8.72D-07 R= 2.94D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.5227D-01 5.6428D-02 Trust test= 2.94D+00 RLast= 1.88D-02 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 Eigenvalues --- -0.63688 0.00250 0.01447 0.01653 0.01749 Eigenvalues --- 0.01932 0.02006 0.02070 0.02113 0.02261 Eigenvalues --- 0.02413 0.02484 0.02804 0.02944 0.04737 Eigenvalues --- 0.05620 0.06763 0.08721 0.13214 0.15549 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16078 Eigenvalues --- 0.16362 0.20463 0.21998 0.22500 0.24160 Eigenvalues --- 0.24491 0.24743 0.27388 0.33868 0.34739 Eigenvalues --- 0.34793 0.34899 0.35083 0.35206 0.35459 Eigenvalues --- 0.35539 0.35610 0.36760 0.37067 0.41552 Eigenvalues --- 0.49637 0.51675 0.53119 0.73808 0.80845 Eigenvalues --- 1.06598 Use linear search instead of GDIIS. RFO step: Lambda=-6.36883847D-01 EMin=-6.36879097D-01 I= 1 Eig= -6.37D-01 Dot1= 6.52D-04 I= 1 Stepn= 3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.52D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -3.71D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08748623 RMS(Int)= 0.00291636 Iteration 2 RMS(Cart)= 0.00577291 RMS(Int)= 0.00017135 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00017107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55924 0.00018 0.00000 0.03474 0.03470 2.59394 R2 2.73602 -0.00011 0.00000 -0.02725 -0.02735 2.70867 R3 2.06009 0.00001 0.00000 0.00238 0.00238 2.06248 R4 2.76083 -0.00011 0.00000 -0.02714 -0.02708 2.73375 R5 2.05841 0.00001 0.00000 0.00148 0.00148 2.05989 R6 2.75751 -0.00064 0.00000 -0.13718 -0.13708 2.62043 R7 2.59290 0.00086 0.00000 0.17113 0.17113 2.76402 R8 2.75627 -0.00017 0.00000 -0.03781 -0.03777 2.71850 R9 2.59066 0.00052 0.00000 0.11270 0.11270 2.70335 R10 2.55907 0.00018 0.00000 0.03453 0.03447 2.59354 R11 2.06102 0.00001 0.00000 0.00138 0.00138 2.06240 R12 2.05540 0.00000 0.00000 -0.00038 -0.00038 2.05502 R13 2.69841 0.00029 0.00000 0.04378 0.04378 2.74219 R14 2.04809 0.00002 0.00000 0.00346 0.00346 2.05155 R15 2.04818 0.00012 0.00000 0.03088 0.03095 2.07913 R16 3.91533 -0.00037 0.00000 -0.09295 -0.09257 3.82277 R17 4.17170 -0.00012 0.00000 -0.04147 -0.04186 4.12984 R18 2.05083 0.00006 0.00000 0.01546 0.01546 2.06629 R19 2.04610 0.00004 0.00000 0.01136 0.01136 2.05746 R20 2.74763 0.00101 0.00000 0.15009 0.15009 2.89772 A1 2.10867 -0.00005 0.00000 -0.01039 -0.01055 2.09813 A2 2.12109 0.00002 0.00000 0.00432 0.00439 2.12548 A3 2.05342 0.00003 0.00000 0.00608 0.00615 2.05958 A4 2.12269 -0.00009 0.00000 -0.01995 -0.01994 2.10275 A5 2.11844 0.00002 0.00000 0.00218 0.00218 2.12062 A6 2.04189 0.00007 0.00000 0.01774 0.01773 2.05962 A7 2.05085 0.00012 0.00000 0.02932 0.02950 2.08035 A8 2.10233 0.00032 0.00000 0.07249 0.07237 2.17470 A9 2.12318 -0.00045 0.00000 -0.10264 -0.10269 2.02049 A10 2.06228 0.00014 0.00000 0.02461 0.02473 2.08701 A11 2.10985 -0.00029 0.00000 -0.03696 -0.03704 2.07281 A12 2.10324 0.00014 0.00000 0.01158 0.01152 2.11476 A13 2.12400 -0.00007 0.00000 -0.01397 -0.01403 2.10997 A14 2.04193 0.00005 0.00000 0.00947 0.00946 2.05139 A15 2.11718 0.00003 0.00000 0.00466 0.00465 2.12183 A16 2.09744 -0.00005 0.00000 -0.00956 -0.00973 2.08771 A17 2.05859 0.00002 0.00000 0.00480 0.00488 2.06347 A18 2.12715 0.00002 0.00000 0.00476 0.00485 2.13200 A19 2.13101 -0.00001 0.00000 -0.01742 -0.01735 2.11366 A20 2.16320 0.00005 0.00000 0.02144 0.02092 2.18412 A21 1.67147 -0.00001 0.00000 0.05332 0.05305 1.72452 A22 1.97908 -0.00005 0.00000 -0.00961 -0.00995 1.96912 A23 1.72922 0.00001 0.00000 -0.03273 -0.03245 1.69678 A24 2.14557 -0.00002 0.00000 -0.00959 -0.00962 2.13595 A25 2.12442 0.00013 0.00000 0.03527 0.03524 2.15966 A26 1.94729 -0.00008 0.00000 -0.02101 -0.02105 1.92624 A27 2.24642 -0.00011 0.00000 -0.03233 -0.03233 2.21409 A28 2.12807 0.00001 0.00000 0.04514 0.04515 2.17322 A29 1.87383 0.00000 0.00000 0.02893 0.02884 1.90268 D1 0.01892 0.00004 0.00000 0.00937 0.00936 0.02828 D2 3.14051 0.00004 0.00000 0.00744 0.00752 -3.13515 D3 -3.12403 0.00002 0.00000 0.00846 0.00839 -3.11564 D4 -0.00244 0.00002 0.00000 0.00653 0.00655 0.00411 D5 -0.00301 -0.00003 0.00000 -0.00960 -0.00969 -0.01270 D6 3.13620 -0.00003 0.00000 -0.00793 -0.00798 3.12822 D7 3.13989 -0.00002 0.00000 -0.00872 -0.00876 3.13113 D8 -0.00408 -0.00002 0.00000 -0.00704 -0.00705 -0.01113 D9 -0.00918 -0.00002 0.00000 -0.00812 -0.00806 -0.01724 D10 -3.02754 0.00005 0.00000 0.00693 0.00713 -3.02042 D11 -3.13161 -0.00002 0.00000 -0.00612 -0.00614 -3.13774 D12 0.13321 0.00005 0.00000 0.00893 0.00905 0.14226 D13 -0.01514 0.00000 0.00000 0.00609 0.00607 -0.00907 D14 -3.02333 0.00003 0.00000 0.01164 0.01160 -3.01173 D15 3.00166 -0.00002 0.00000 0.00413 0.00442 3.00608 D16 -0.00653 0.00001 0.00000 0.00968 0.00995 0.00342 D17 -2.76389 0.00000 0.00000 0.01146 0.01136 -2.75253 D18 -0.03676 0.00007 0.00000 0.02091 0.02082 -0.01594 D19 0.50612 0.00004 0.00000 0.01700 0.01709 0.52321 D20 -3.04994 0.00011 0.00000 0.02645 0.02655 -3.02339 D21 0.03128 0.00000 0.00000 -0.00672 -0.00658 0.02471 D22 -3.12332 0.00004 0.00000 0.00801 0.00809 -3.11523 D23 3.04000 -0.00006 0.00000 -0.01612 -0.01606 3.02394 D24 -0.11461 -0.00002 0.00000 -0.00139 -0.00139 -0.11600 D25 2.90249 -0.00004 0.00000 0.00555 0.00551 2.90799 D26 -0.39993 -0.00013 0.00000 -0.04048 -0.04072 -0.44065 D27 1.07845 -0.00004 0.00000 0.01388 0.01434 1.09279 D28 -0.10257 -0.00001 0.00000 0.01037 0.01020 -0.09237 D29 2.87820 -0.00010 0.00000 -0.03567 -0.03603 2.84217 D30 -1.92661 -0.00001 0.00000 0.01869 0.01904 -1.90757 D31 -0.02252 0.00001 0.00000 0.00865 0.00861 -0.01391 D32 3.12155 0.00001 0.00000 0.00691 0.00684 3.12838 D33 3.13264 -0.00002 0.00000 -0.00673 -0.00668 3.12596 D34 -0.00648 -0.00003 0.00000 -0.00848 -0.00846 -0.01493 D35 -0.99287 0.00001 0.00000 -0.02289 -0.02333 -1.01620 D36 3.12877 0.00002 0.00000 -0.01118 -0.01083 3.11794 D37 -1.82000 0.00002 0.00000 0.00121 0.00082 -1.81918 D38 -1.33277 0.00009 0.00000 0.01901 0.01940 -1.31337 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.328105 0.001800 NO RMS Displacement 0.091158 0.001200 NO Predicted change in Energy=-4.544222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841128 -1.136117 -0.453971 2 6 0 -1.671987 -1.560964 0.126365 3 6 0 -0.717133 -0.603019 0.639547 4 6 0 -0.987237 0.751815 0.519832 5 6 0 -2.202402 1.179742 -0.120271 6 6 0 -3.112048 0.264960 -0.588588 7 1 0 -3.587014 -1.840423 -0.826521 8 1 0 -1.441879 -2.620996 0.234006 9 1 0 -2.369491 2.253721 -0.219012 10 1 0 -4.042406 0.565526 -1.064696 11 8 0 3.353026 -0.649515 -0.193507 12 6 0 0.029338 1.691011 0.881731 13 1 0 -0.051230 2.738253 0.607159 14 1 0 0.844587 1.498344 1.595000 15 6 0 0.613788 -0.944102 1.141222 16 1 0 1.163562 -0.296880 1.830025 17 1 0 1.000961 -1.960711 1.185960 18 16 0 2.033874 -0.225360 -0.624361 19 8 0 1.427738 1.176393 -0.486425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372653 0.000000 3 C 2.447719 1.446638 0.000000 4 C 2.819484 2.443900 1.386674 0.000000 5 C 2.425393 2.802434 2.441635 1.438568 0.000000 6 C 1.433366 2.432886 2.827953 2.445494 1.372444 7 H 1.091415 2.157178 3.452063 3.910397 3.396666 8 H 2.153154 1.090048 2.182189 3.415296 3.892238 9 H 3.430546 3.893278 3.410040 2.170769 1.091375 10 H 2.170632 3.399923 3.915020 3.446664 2.157502 11 O 6.218695 5.117012 4.154797 4.616326 5.849301 12 C 4.244564 3.747055 2.424550 1.430554 2.499213 13 H 4.890836 4.619663 3.407136 2.197651 2.754206 14 H 4.972238 4.224854 2.787038 2.251415 3.511096 15 C 3.810243 2.575892 1.462657 2.413616 3.746065 16 H 4.685989 3.541285 2.246769 2.728058 4.160983 17 H 4.258048 2.902963 2.256932 3.428477 4.672282 18 S 4.962273 4.010091 3.050923 3.375079 4.491598 19 O 4.855098 4.180542 3.005760 2.650458 3.648561 6 7 8 9 10 6 C 0.000000 7 H 2.171370 0.000000 8 H 3.434366 2.517064 0.000000 9 H 2.154796 4.314330 4.982825 0.000000 10 H 1.087467 2.460224 4.313153 2.522662 0.000000 11 O 6.541371 7.069875 5.201983 6.416902 7.545045 12 C 3.750168 5.335462 4.601894 2.698640 4.651278 13 H 4.112857 5.959991 5.549297 2.508319 4.842038 14 H 4.684468 6.053942 4.903997 3.767165 5.641527 15 C 4.282047 4.724631 2.803709 4.579985 5.368910 16 H 4.944309 5.657538 3.838895 4.815244 6.018742 17 H 5.001947 5.011393 2.703639 5.576318 6.073128 18 S 5.169352 5.851810 4.307752 5.069494 6.143335 19 O 4.631501 5.862132 4.813927 3.956147 5.534441 11 12 13 14 15 11 O 0.000000 12 C 4.204891 0.000000 13 H 4.868984 1.085632 0.000000 14 H 3.755572 1.100229 1.820904 0.000000 15 C 3.061325 2.711593 3.779843 2.494939 0.000000 16 H 3.002131 2.477385 3.490438 1.838426 1.093434 17 H 3.025619 3.791000 4.849988 3.486664 1.088760 18 S 1.451105 3.155781 3.827180 3.051413 2.377082 19 O 2.669546 2.022921 2.413023 2.185417 2.794325 16 17 18 19 16 H 0.000000 17 H 1.791533 0.000000 18 S 2.605104 2.712123 0.000000 19 O 2.757946 3.580563 1.533407 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 -2.803375 -1.142142 -0.434406 2 6 0 -1.636074 -1.544619 0.165256 3 6 0 -0.684546 -0.567834 0.648213 4 6 0 -0.955885 0.781556 0.479739 5 6 0 -2.168970 1.184941 -0.179947 6 6 0 -3.075528 0.252937 -0.619406 7 1 0 -3.546835 -1.860194 -0.784913 8 1 0 -1.405057 -2.599873 0.311113 9 1 0 -2.337023 2.254535 -0.317147 10 1 0 -4.004316 0.535222 -1.109563 11 8 0 3.389038 -0.637883 -0.166247 12 6 0 0.058005 1.734360 0.812417 13 1 0 -0.022776 2.771163 0.500789 14 1 0 0.870578 1.568100 1.535318 15 6 0 0.644748 -0.889142 1.166965 16 1 0 1.190879 -0.217274 1.834746 17 1 0 1.033031 -1.902994 1.249062 18 16 0 2.071117 -0.231043 -0.617102 19 8 0 1.462637 1.173839 -0.531098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0652627 0.6490281 0.5671540 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 335.0789215261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.016497 0.002353 0.000394 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.164796077751E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0005 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 0.009371498 -0.005041681 0.004617278 2 6 -0.002875534 -0.000668675 -0.000276686 3 6 0.066873232 -0.050607852 0.023671339 4 6 0.018901380 0.059566153 0.006350808 5 6 -0.010715278 -0.000375546 -0.005970511 6 6 0.005890245 0.008686113 0.003905240 7 1 0.001743187 -0.000257995 0.000586777 8 1 -0.000167262 0.001460671 -0.000174277 9 1 -0.001257293 -0.001091288 -0.000362773 10 1 0.000787696 0.001244818 0.000376841 11 8 -0.018127288 0.006665585 -0.003184492 12 6 -0.001992067 -0.013961045 -0.020566654 13 1 -0.000789671 -0.002225516 -0.001364776 14 1 -0.009237216 -0.001427671 -0.002618192 15 6 -0.024708405 -0.003498812 -0.033176006 16 1 -0.007788104 -0.003392631 -0.004030554 17 1 -0.010537118 0.004333256 0.000959977 18 16 -0.018566725 0.024909473 0.025893601 19 8 0.003194725 -0.024317358 0.005363061 ------------------------------------------------------------------- Cartesian Forces: Max 0.066873232 RMS 0.017413779 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 0.055379067 RMS 0.016306027 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98526. Iteration 1 RMS(Cart)= 0.09214203 RMS(Int)= 0.00310495 Iteration 2 RMS(Cart)= 0.00489243 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59394 -0.00905 -0.03419 0.00000 -0.03419 2.55975 R2 2.70867 0.00653 0.02695 0.00000 0.02695 2.73562 R3 2.06248 -0.00123 -0.00235 0.00000 -0.00235 2.06013 R4 2.73375 -0.00618 0.02668 0.00000 0.02668 2.76043 R5 2.05989 -0.00147 -0.00146 0.00000 -0.00146 2.05843 R6 2.62043 0.05538 0.13506 0.00000 0.13505 2.75549 R7 2.76402 -0.05099 -0.16860 0.00000 -0.16860 2.59542 R8 2.71850 0.00365 0.03721 0.00000 0.03721 2.75571 R9 2.70335 -0.03825 -0.11104 0.00000 -0.11104 2.59232 R10 2.59354 -0.01029 -0.03396 0.00000 -0.03396 2.55958 R11 2.06240 -0.00085 -0.00135 0.00000 -0.00135 2.06104 R12 2.05502 -0.00049 0.00038 0.00000 0.00038 2.05539 R13 2.74219 -0.01937 -0.04313 0.00000 -0.04313 2.69906 R14 2.05155 -0.00174 -0.00341 0.00000 -0.00341 2.04814 R15 2.07913 -0.01234 -0.03049 0.00000 -0.03049 2.04864 R16 3.82277 -0.03927 0.09120 0.00000 0.09120 3.91396 R17 4.12984 -0.00233 0.04124 0.00000 0.04125 4.17109 R18 2.06629 -0.00846 -0.01523 0.00000 -0.01523 2.05106 R19 2.05746 -0.00775 -0.01119 0.00000 -0.01119 2.04626 R20 2.89772 -0.04541 -0.14788 0.00000 -0.14788 2.74984 A1 2.09813 0.00721 0.01039 0.00000 0.01039 2.10852 A2 2.12548 -0.00502 -0.00433 0.00000 -0.00433 2.12115 A3 2.05958 -0.00219 -0.00606 0.00000 -0.00606 2.05351 A4 2.10275 0.00185 0.01965 0.00000 0.01965 2.12240 A5 2.12062 -0.00073 -0.00214 0.00000 -0.00214 2.11848 A6 2.05962 -0.00108 -0.01747 0.00000 -0.01747 2.04215 A7 2.08035 -0.00812 -0.02907 0.00000 -0.02907 2.05128 A8 2.17470 -0.02238 -0.07130 0.00000 -0.07130 2.10340 A9 2.02049 0.02992 0.10118 0.00000 0.10118 2.12167 A10 2.08701 -0.00423 -0.02437 0.00000 -0.02437 2.06264 A11 2.07281 0.00181 0.03650 0.00000 0.03650 2.10931 A12 2.11476 0.00198 -0.01135 0.00000 -0.01135 2.10341 A13 2.10997 -0.00200 0.01383 0.00000 0.01383 2.12379 A14 2.05139 0.00250 -0.00932 0.00000 -0.00932 2.04207 A15 2.12183 -0.00050 -0.00458 0.00000 -0.00458 2.11725 A16 2.08771 0.00521 0.00959 0.00000 0.00959 2.09730 A17 2.06347 -0.00113 -0.00481 0.00000 -0.00481 2.05866 A18 2.13200 -0.00408 -0.00478 0.00000 -0.00478 2.12722 A19 2.11366 0.00792 0.01709 0.00000 0.01709 2.13075 A20 2.18412 -0.00067 -0.02062 0.00000 -0.02061 2.16351 A21 1.72452 -0.05203 -0.05227 0.00000 -0.05227 1.67226 A22 1.96912 -0.00602 0.00981 0.00000 0.00981 1.97893 A23 1.69678 0.03117 0.03197 0.00000 0.03197 1.72874 A24 2.13595 -0.00128 0.00948 0.00000 0.00948 2.14543 A25 2.15966 -0.00835 -0.03472 0.00000 -0.03472 2.12494 A26 1.92624 0.00685 0.02074 0.00000 0.02074 1.94698 A27 2.21409 -0.00463 0.03186 0.00000 0.03186 2.24595 A28 2.17322 -0.05103 -0.04448 0.00000 -0.04448 2.12874 A29 1.90268 -0.03702 -0.02842 0.00000 -0.02842 1.87426 D1 0.02828 0.00091 -0.00922 0.00000 -0.00922 0.01906 D2 -3.13515 0.00308 -0.00741 0.00000 -0.00741 3.14062 D3 -3.11564 -0.00097 -0.00827 0.00000 -0.00827 -3.12391 D4 0.00411 0.00121 -0.00646 0.00000 -0.00646 -0.00234 D5 -0.01270 -0.00157 0.00955 0.00000 0.00955 -0.00316 D6 3.12822 -0.00134 0.00786 0.00000 0.00786 3.13608 D7 3.13113 0.00024 0.00863 0.00000 0.00863 3.13976 D8 -0.01113 0.00047 0.00694 0.00000 0.00694 -0.00419 D9 -0.01724 0.00278 0.00794 0.00000 0.00794 -0.00930 D10 -3.02042 0.00569 -0.00702 0.00000 -0.00703 -3.02744 D11 -3.13774 0.00067 0.00605 0.00000 0.00605 -3.13170 D12 0.14226 0.00358 -0.00892 0.00000 -0.00892 0.13334 D13 -0.00907 -0.00544 -0.00598 0.00000 -0.00598 -0.01505 D14 -3.01173 -0.00213 -0.01143 0.00000 -0.01143 -3.02316 D15 3.00608 -0.01189 -0.00435 0.00000 -0.00436 3.00172 D16 0.00342 -0.00858 -0.00980 0.00000 -0.00980 -0.00638 D17 -2.75253 -0.00019 -0.01120 0.00000 -0.01119 -2.76372 D18 -0.01594 -0.00745 -0.02052 0.00000 -0.02051 -0.03646 D19 0.52321 0.00519 -0.01684 0.00000 -0.01684 0.50637 D20 -3.02339 -0.00207 -0.02616 0.00000 -0.02616 -3.04955 D21 0.02471 0.00475 0.00648 0.00000 0.00648 0.03118 D22 -3.11523 0.00244 -0.00797 0.00000 -0.00797 -3.12320 D23 3.02394 0.00133 0.01582 0.00000 0.01582 3.03976 D24 -0.11600 -0.00098 0.00137 0.00000 0.00137 -0.11463 D25 2.90799 -0.01531 -0.00542 0.00000 -0.00542 2.90257 D26 -0.44065 -0.00816 0.04012 0.00000 0.04013 -0.40052 D27 1.09279 -0.02107 -0.01413 0.00000 -0.01414 1.07865 D28 -0.09237 -0.01143 -0.01005 0.00000 -0.01005 -0.10242 D29 2.84217 -0.00428 0.03550 0.00000 0.03550 2.87767 D30 -1.90757 -0.01719 -0.01876 0.00000 -0.01876 -1.92634 D31 -0.01391 -0.00136 -0.00849 0.00000 -0.00849 -0.02239 D32 3.12838 -0.00160 -0.00673 0.00000 -0.00673 3.12165 D33 3.12596 0.00104 0.00658 0.00000 0.00658 3.13254 D34 -0.01493 0.00080 0.00833 0.00000 0.00833 -0.00660 D35 -1.01620 0.01307 0.02299 0.00000 0.02299 -0.99321 D36 3.11794 0.00960 0.01067 0.00000 0.01066 3.12860 D37 -1.81918 0.00486 -0.00081 0.00000 -0.00080 -1.81998 D38 -1.31337 0.00005 -0.01911 0.00000 -0.01912 -1.33249 Item Value Threshold Converged? Maximum Force 0.055379 0.000450 NO RMS Force 0.016306 0.000300 NO Maximum Displacement 0.323394 0.001800 NO RMS Displacement 0.089849 0.001200 NO Predicted change in Energy=-6.235714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767055 -1.138507 -0.432173 2 6 0 -1.613250 -1.553803 0.143242 3 6 0 -0.632091 -0.604592 0.662986 4 6 0 -0.932732 0.816030 0.530236 5 6 0 -2.177501 1.198101 -0.126340 6 6 0 -3.059062 0.272267 -0.573863 7 1 0 -3.505895 -1.848146 -0.805008 8 1 0 -1.384492 -2.612865 0.255391 9 1 0 -2.374713 2.265659 -0.231039 10 1 0 -3.996803 0.553743 -1.047610 11 8 0 3.208853 -0.646275 -0.145459 12 6 0 -0.002686 1.766456 0.867172 13 1 0 -0.111460 2.805755 0.579575 14 1 0 0.818643 1.593573 1.553313 15 6 0 0.587100 -1.041770 1.119907 16 1 0 1.199400 -0.468013 1.808332 17 1 0 0.844098 -2.093462 1.140667 18 16 0 1.935200 -0.168860 -0.581193 19 8 0 1.407361 1.186387 -0.534638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354563 0.000000 3 C 2.458152 1.460756 0.000000 4 C 2.848014 2.495792 1.458141 0.000000 5 C 2.429165 2.822062 2.502206 1.458259 0.000000 6 C 1.447628 2.437036 2.861620 2.456826 1.354473 7 H 1.090174 2.137270 3.458350 3.937242 3.391879 8 H 2.134937 1.089274 2.182979 3.469430 3.911271 9 H 3.432599 3.912570 3.474817 2.181804 1.090658 10 H 2.180540 3.397235 3.948312 3.456432 2.138643 11 O 6.002998 4.915245 3.925324 4.443831 5.693409 12 C 4.215311 3.760600 2.461648 1.371795 2.457624 13 H 4.861381 4.631578 3.450867 2.153121 2.711346 14 H 4.925814 4.219998 2.780152 2.172228 3.457530 15 C 3.697116 2.461217 1.373436 2.471644 3.770036 16 H 4.604583 3.444193 2.164446 2.797907 4.233480 17 H 4.052923 2.706408 2.150359 3.463365 4.644325 18 S 4.803501 3.877418 2.885970 3.229600 4.357727 19 O 4.779266 4.134278 2.966694 2.597529 3.608058 6 7 8 9 10 6 C 0.000000 7 H 2.179274 0.000000 8 H 3.437417 2.491906 0.000000 9 H 2.135293 4.304928 5.001714 0.000000 10 H 1.087668 2.463517 4.306900 2.495720 0.000000 11 O 6.349332 6.853273 5.012682 6.297848 7.360394 12 C 3.694675 5.304150 4.632722 2.661162 4.592388 13 H 4.054300 5.924361 5.575585 2.463963 4.776524 14 H 4.615986 6.009055 4.922654 3.719292 5.570868 15 C 4.229663 4.594361 2.665127 4.640741 5.315633 16 H 4.935319 5.556448 3.699799 4.940271 6.016719 17 H 4.875546 4.771611 2.453590 5.589656 5.935534 18 S 5.013712 5.698738 4.206351 4.962342 5.994027 19 O 4.559177 5.781140 4.780471 3.944754 5.465196 11 12 13 14 15 11 O 0.000000 12 C 4.142544 0.000000 13 H 4.844240 1.083830 0.000000 14 H 3.689966 1.084094 1.811806 0.000000 15 C 2.937883 2.880600 3.947581 2.680762 0.000000 16 H 2.808376 2.706223 3.734401 2.111906 1.085374 17 H 3.056230 3.961163 5.022972 3.710142 1.082836 18 S 1.428279 3.098162 3.792695 2.984792 2.339463 19 O 2.599132 2.071179 2.484078 2.207244 2.893965 16 17 18 19 16 H 0.000000 17 H 1.792792 0.000000 18 S 2.518079 2.803462 0.000000 19 O 2.875725 3.725765 1.455155 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 -2.719863 -1.139215 -0.448773 2 6 0 -1.565571 -1.554785 0.125467 3 6 0 -0.583813 -0.605814 0.644517 4 6 0 -0.884406 0.814875 0.512381 5 6 0 -2.129741 1.197250 -0.142944 6 6 0 -3.011832 0.271627 -0.589861 7 1 0 -3.459137 -1.848677 -0.821085 8 1 0 -1.336837 -2.613900 0.237155 9 1 0 -2.326921 2.264856 -0.247209 10 1 0 -3.949980 0.553328 -1.062666 11 8 0 3.256370 -0.647771 -0.167522 12 6 0 0.046069 1.765110 0.848670 13 1 0 -0.062848 2.804490 0.561419 14 1 0 0.868017 1.591968 1.534004 15 6 0 0.635751 -1.043246 1.100198 16 1 0 1.248763 -0.469724 1.788185 17 1 0 0.892641 -2.094974 1.120471 18 16 0 1.982368 -0.170101 -0.601956 19 8 0 1.454737 1.185200 -0.554591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0163217 0.6912952 0.5921438 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 337.3990654226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 0.000033 0.000006 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016295 -0.002320 -0.000388 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373515298310E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004426 0.000090025 0.000007783 2 6 0.000197380 0.000021996 0.000084698 3 6 0.000187962 -0.000220638 0.000061806 4 6 -0.000042800 0.000079620 0.000047667 5 6 0.000025840 0.000089321 0.000181358 6 6 0.000051925 -0.000072960 -0.000057355 7 1 0.000000366 -0.000012473 0.000048288 8 1 -0.000013293 0.000011818 -0.000027643 9 1 -0.000009373 -0.000012567 -0.000042097 10 1 0.000022458 0.000018491 -0.000009250 11 8 -0.000033268 0.000054916 0.000089774 12 6 0.000532114 -0.000316815 -0.000621447 13 1 0.000011733 -0.000027107 -0.000040065 14 1 -0.000071520 0.000025710 0.000007447 15 6 -0.000014613 0.000125763 -0.000340728 16 1 -0.000105813 -0.000035923 -0.000006093 17 1 -0.000024176 0.000083154 -0.000043566 18 16 -0.000204227 -0.000345552 0.000115687 19 8 -0.000506269 0.000443225 0.000543735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621447 RMS 0.000191008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886259 RMS 0.000209997 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.06052 0.00251 0.01401 0.01644 0.01671 Eigenvalues --- 0.01836 0.01928 0.02027 0.02072 0.02090 Eigenvalues --- 0.02253 0.02391 0.02808 0.03044 0.03936 Eigenvalues --- 0.04987 0.06440 0.12332 0.14989 0.15829 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16106 Eigenvalues --- 0.19128 0.20384 0.22000 0.22334 0.24355 Eigenvalues --- 0.24532 0.25709 0.29959 0.33899 0.34740 Eigenvalues --- 0.34794 0.34902 0.35084 0.35160 0.35538 Eigenvalues --- 0.35584 0.35736 0.36469 0.38779 0.39779 Eigenvalues --- 0.51158 0.51676 0.53124 0.67130 0.81030 Eigenvalues --- 1.06577 RFO step: Lambda=-6.05391550D-02 EMin=-6.05178187D-02 I= 1 Eig= -6.05D-02 Dot1= -4.26D-04 I= 1 Stepn= -3.75D-01 RXN= 3.75D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.26D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.75D-01 in eigenvector direction(s). Step.Grad= -9.92D-05. Quartic linear search produced a step of -0.02084. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10192917 RMS(Int)= 0.00335506 Iteration 2 RMS(Cart)= 0.00516804 RMS(Int)= 0.00024023 Iteration 3 RMS(Cart)= 0.00001136 RMS(Int)= 0.00024001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55975 0.00002 -0.00001 0.01409 0.01408 2.57383 R2 2.73562 0.00001 0.00001 -0.01681 -0.01687 2.71875 R3 2.06013 -0.00001 0.00000 0.00026 0.00026 2.06039 R4 2.76043 -0.00022 0.00001 -0.02789 -0.02782 2.73261 R5 2.05843 -0.00002 0.00000 -0.00031 -0.00031 2.05812 R6 2.75549 -0.00004 0.00004 -0.05631 -0.05620 2.69929 R7 2.59542 -0.00031 -0.00005 0.05434 0.05429 2.64971 R8 2.75571 -0.00012 0.00001 -0.02416 -0.02415 2.73156 R9 2.59232 -0.00028 -0.00003 0.04938 0.04935 2.64167 R10 2.55958 0.00000 -0.00001 0.01396 0.01389 2.57347 R11 2.06104 -0.00001 0.00000 0.00026 0.00026 2.06130 R12 2.05539 -0.00001 0.00000 -0.00077 -0.00077 2.05463 R13 2.69906 -0.00002 -0.00001 0.02193 0.02191 2.72097 R14 2.04814 -0.00002 0.00000 0.00028 0.00028 2.04842 R15 2.04864 -0.00008 -0.00001 0.01237 0.01246 2.06110 R16 3.91396 -0.00089 0.00003 -0.21788 -0.21785 3.69611 R17 4.17109 -0.00015 0.00001 -0.07735 -0.07739 4.09369 R18 2.05106 -0.00008 0.00000 0.00571 0.00571 2.05677 R19 2.04626 -0.00009 0.00000 0.00428 0.00428 2.05054 R20 2.74984 0.00018 -0.00005 0.07008 0.07003 2.81988 A1 2.10852 0.00005 0.00000 -0.00331 -0.00339 2.10513 A2 2.12115 -0.00005 0.00000 -0.00194 -0.00194 2.11921 A3 2.05351 0.00000 0.00000 0.00524 0.00524 2.05875 A4 2.12240 -0.00009 0.00001 -0.01019 -0.01013 2.11227 A5 2.11848 0.00002 0.00000 0.00197 0.00192 2.12040 A6 2.04215 0.00006 -0.00001 0.00840 0.00834 2.05049 A7 2.05128 0.00004 -0.00001 0.01546 0.01532 2.06660 A8 2.10340 0.00007 -0.00002 0.01177 0.01140 2.11480 A9 2.12167 -0.00012 0.00003 -0.03164 -0.03184 2.08984 A10 2.06264 0.00011 -0.00001 0.00964 0.00964 2.07228 A11 2.10931 -0.00039 0.00001 -0.01839 -0.01846 2.09085 A12 2.10341 0.00027 0.00000 0.00635 0.00624 2.10964 A13 2.12379 -0.00013 0.00000 -0.00807 -0.00812 2.11567 A14 2.04207 0.00009 0.00000 0.00776 0.00777 2.04985 A15 2.11725 0.00003 0.00000 0.00022 0.00024 2.11749 A16 2.09730 0.00002 0.00000 -0.00412 -0.00424 2.09305 A17 2.05866 0.00001 0.00000 0.00545 0.00551 2.06418 A18 2.12722 -0.00003 0.00000 -0.00133 -0.00127 2.12595 A19 2.13075 0.00012 0.00001 -0.01622 -0.01645 2.11430 A20 2.16351 0.00003 -0.00001 0.00386 0.00347 2.16698 A21 1.67226 -0.00085 -0.00002 -0.02821 -0.02827 1.64399 A22 1.97893 -0.00014 0.00000 0.00525 0.00455 1.98349 A23 1.72874 0.00052 0.00001 0.02487 0.02471 1.75346 A24 2.14543 -0.00006 0.00000 -0.01405 -0.01478 2.13065 A25 2.12494 0.00000 -0.00001 -0.00646 -0.00720 2.11774 A26 1.94698 0.00004 0.00001 -0.00335 -0.00415 1.94282 A27 2.24595 -0.00018 0.00001 -0.03658 -0.03657 2.20938 A28 2.12874 -0.00069 -0.00001 -0.01703 -0.01674 2.11200 A29 1.87426 -0.00050 -0.00001 -0.04394 -0.04421 1.83005 D1 0.01906 0.00005 0.00000 0.00843 0.00862 0.02768 D2 3.14062 0.00008 0.00000 0.01998 0.02011 -3.12246 D3 -3.12391 0.00001 0.00000 -0.00476 -0.00460 -3.12851 D4 -0.00234 0.00004 0.00000 0.00679 0.00689 0.00454 D5 -0.00316 -0.00005 0.00000 -0.01054 -0.01044 -0.01360 D6 3.13608 -0.00005 0.00000 -0.00847 -0.00845 3.12764 D7 3.13976 -0.00001 0.00000 0.00216 0.00234 -3.14109 D8 -0.00419 -0.00001 0.00000 0.00423 0.00433 0.00014 D9 -0.00930 0.00001 0.00000 0.01027 0.01007 0.00077 D10 -3.02744 0.00014 0.00000 0.05219 0.05259 -2.97486 D11 -3.13170 -0.00001 0.00000 -0.00074 -0.00091 -3.13261 D12 0.13334 0.00011 0.00000 0.04118 0.04161 0.17495 D13 -0.01505 -0.00008 0.00000 -0.02661 -0.02673 -0.04178 D14 -3.02316 0.00001 0.00000 -0.00679 -0.00701 -3.03017 D15 3.00172 -0.00019 0.00000 -0.06569 -0.06544 2.93629 D16 -0.00638 -0.00010 0.00000 -0.04588 -0.04572 -0.05210 D17 -2.76372 0.00000 0.00000 0.03596 0.03604 -2.72769 D18 -0.03646 -0.00003 -0.00001 -0.03668 -0.03631 -0.07276 D19 0.50637 0.00012 -0.00001 0.07606 0.07568 0.58205 D20 -3.04955 0.00008 -0.00001 0.00343 0.00334 -3.04621 D21 0.03118 0.00008 0.00000 0.02551 0.02557 0.05675 D22 -3.12320 0.00008 0.00000 0.01813 0.01821 -3.10500 D23 3.03976 -0.00007 0.00000 0.00380 0.00367 3.04343 D24 -0.11463 -0.00006 0.00000 -0.00358 -0.00369 -0.11832 D25 2.90257 -0.00030 0.00000 -0.06229 -0.06217 2.84039 D26 -0.40052 -0.00024 0.00001 -0.11903 -0.11890 -0.51942 D27 1.07865 -0.00039 0.00000 -0.06904 -0.06908 1.00958 D28 -0.10242 -0.00019 0.00000 -0.04221 -0.04223 -0.14465 D29 2.87767 -0.00013 0.00001 -0.09894 -0.09896 2.77872 D30 -1.92634 -0.00028 -0.00001 -0.04896 -0.04913 -1.97547 D31 -0.02239 -0.00001 0.00000 -0.00677 -0.00677 -0.02916 D32 3.12165 -0.00001 0.00000 -0.00893 -0.00884 3.11280 D33 3.13254 -0.00002 0.00000 0.00088 0.00082 3.13337 D34 -0.00660 -0.00002 0.00000 -0.00128 -0.00125 -0.00785 D35 -0.99321 0.00019 0.00001 -0.05508 -0.05526 -1.04847 D36 3.12860 0.00017 0.00000 -0.03661 -0.03612 3.09248 D37 -1.81998 0.00008 0.00000 -0.00318 -0.00256 -1.82254 D38 -1.33249 0.00009 -0.00001 -0.00410 -0.00472 -1.33721 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.422160 0.001800 NO RMS Displacement 0.101552 0.001200 NO Predicted change in Energy=-4.681121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780612 -1.132229 -0.417143 2 6 0 -1.598943 -1.539674 0.123895 3 6 0 -0.631013 -0.580725 0.608200 4 6 0 -0.942764 0.809587 0.507344 5 6 0 -2.185200 1.199389 -0.120207 6 6 0 -3.080800 0.268410 -0.551178 7 1 0 -3.520179 -1.849866 -0.773256 8 1 0 -1.349559 -2.595844 0.215976 9 1 0 -2.385997 2.267115 -0.217554 10 1 0 -4.029714 0.550969 -1.000469 11 8 0 3.141920 -0.701013 0.077939 12 6 0 0.022554 1.763949 0.841268 13 1 0 -0.074500 2.795117 0.521452 14 1 0 0.807395 1.607823 1.582379 15 6 0 0.660754 -0.978610 0.981153 16 1 0 1.265598 -0.399861 1.676722 17 1 0 0.951270 -2.024098 0.981229 18 16 0 1.845558 -0.288207 -0.393523 19 8 0 1.327148 1.109448 -0.460729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362012 0.000000 3 C 2.444639 1.446036 0.000000 4 C 2.828959 2.469135 1.428401 0.000000 5 C 2.424692 2.811716 2.472828 1.445480 0.000000 6 C 1.438703 2.433267 2.840183 2.446332 1.361822 7 H 1.090312 2.142954 3.444767 3.918635 3.392139 8 H 2.142643 1.089112 2.175052 3.441996 3.900655 9 H 3.427987 3.902266 3.445581 2.175497 1.090795 10 H 2.175702 3.397592 3.926794 3.445235 2.144188 11 O 5.958812 4.814690 3.811912 4.376179 5.659416 12 C 4.222462 3.749373 2.445193 1.397910 2.473326 13 H 4.860869 4.612199 3.422505 2.167120 2.722706 14 H 4.937587 4.221891 2.794241 2.203619 3.467166 15 C 3.717772 2.481111 1.402165 2.448145 3.749150 16 H 4.614374 3.451961 2.184396 2.776161 4.206490 17 H 4.083848 2.733729 2.173958 3.441178 4.630494 18 S 4.702592 3.701145 2.687456 3.129130 4.305189 19 O 4.679819 3.990193 2.798873 2.485877 3.529962 6 7 8 9 10 6 C 0.000000 7 H 2.174734 0.000000 8 H 3.433608 2.499331 0.000000 9 H 2.142167 4.306357 4.991044 0.000000 10 H 1.087263 2.464805 4.308758 2.501983 0.000000 11 O 6.329124 6.813807 4.876764 6.281319 7.359535 12 C 3.715690 5.311997 4.613185 2.678694 4.613480 13 H 4.070949 5.926622 5.548112 2.483533 4.795431 14 H 4.632942 6.019346 4.918365 3.724537 5.584413 15 C 4.231113 4.617060 2.691152 4.610241 5.316665 16 H 4.929635 5.568535 3.714185 4.902569 6.009306 17 H 4.884818 4.806499 2.491249 5.566771 5.947125 18 S 4.960209 5.601260 3.988163 4.946382 5.965854 19 O 4.488377 5.687864 4.620809 3.897020 5.412872 11 12 13 14 15 11 O 0.000000 12 C 4.048352 0.000000 13 H 4.771266 1.083978 0.000000 14 H 3.611657 1.090686 1.820157 0.000000 15 C 2.655004 2.819308 3.872071 2.659438 0.000000 16 H 2.483422 2.631580 3.652176 2.061466 1.088395 17 H 2.713934 3.902743 4.948578 3.684146 1.085101 18 S 1.439875 3.009883 3.745756 2.928635 1.941688 19 O 2.619414 1.955897 2.402243 2.166290 2.623565 16 17 18 19 16 H 0.000000 17 H 1.794620 0.000000 18 S 2.152843 2.388098 0.000000 19 O 2.617346 3.469819 1.492215 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 -2.696439 -1.191190 -0.329054 2 6 0 -1.482329 -1.551551 0.172097 3 6 0 -0.520889 -0.553808 0.585815 4 6 0 -0.873965 0.824340 0.457859 5 6 0 -2.151961 1.162883 -0.126542 6 6 0 -3.039652 0.196564 -0.490947 7 1 0 -3.430863 -1.938058 -0.631695 8 1 0 -1.200913 -2.597689 0.284200 9 1 0 -2.385388 2.221653 -0.246344 10 1 0 -4.014045 0.440898 -0.906879 11 8 0 3.228007 -0.593359 -0.103299 12 6 0 0.078608 1.812860 0.721650 13 1 0 -0.059664 2.830996 0.376268 14 1 0 0.898116 1.699525 1.432395 15 6 0 0.795788 -0.906905 0.914071 16 1 0 1.413806 -0.291948 1.565596 17 1 0 1.114092 -1.944112 0.932205 18 16 0 1.902158 -0.228468 -0.530166 19 8 0 1.343915 1.152741 -0.615800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1735257 0.7217797 0.6062950 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 341.4589711610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.022214 -0.009023 -0.007787 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.233917263756E-03 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 1.0000 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 -0.004631267 0.005783329 -0.002736062 2 6 0.006737571 0.000957089 0.005581991 3 6 -0.023344049 0.001691421 -0.002555751 4 6 -0.011775047 -0.007505147 -0.002190625 5 6 0.003857781 0.002629224 0.004773357 6 6 -0.001127720 -0.007215101 0.000208866 7 1 0.000222177 -0.000226568 0.000189529 8 1 -0.000621311 -0.000187931 0.000001416 9 1 -0.000305531 -0.000212219 -0.000477829 10 1 0.000024622 0.000409700 -0.000358523 11 8 0.006614646 0.000323213 0.004320825 12 6 0.035006701 -0.003781520 -0.021899432 13 1 0.000091216 0.000350512 -0.000471245 14 1 -0.005624859 0.001175891 0.002694576 15 6 0.018470837 -0.007617229 -0.005302704 16 1 -0.008788686 -0.002440855 0.026901602 17 1 -0.006833453 -0.008837604 0.009615926 18 16 0.014402493 -0.001036378 -0.036610859 19 8 -0.022376122 0.025740173 0.018314942 ------------------------------------------------------------------- Cartesian Forces: Max 0.036610859 RMS 0.011328180 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 0.075229574 RMS 0.020478018 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 ITU= 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66306. Iteration 1 RMS(Cart)= 0.06631937 RMS(Int)= 0.00101838 Iteration 2 RMS(Cart)= 0.00174564 RMS(Int)= 0.00005370 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00005369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57383 0.00195 -0.00933 0.00000 -0.00933 2.56450 R2 2.71875 -0.00920 0.01118 0.00000 0.01120 2.72995 R3 2.06039 -0.00006 -0.00017 0.00000 -0.00017 2.06022 R4 2.73261 -0.00204 0.01844 0.00000 0.01843 2.75104 R5 2.05812 0.00004 0.00020 0.00000 0.00020 2.05833 R6 2.69929 0.01772 0.03726 0.00000 0.03725 2.73654 R7 2.64971 0.01629 -0.03600 0.00000 -0.03600 2.61371 R8 2.73156 -0.00049 0.01601 0.00000 0.01601 2.74757 R9 2.64167 0.02692 -0.03272 0.00000 -0.03272 2.60894 R10 2.57347 0.00080 -0.00921 0.00000 -0.00919 2.56428 R11 2.06130 -0.00011 -0.00017 0.00000 -0.00017 2.06113 R12 2.05463 0.00023 0.00051 0.00000 0.00051 2.05514 R13 2.72097 0.00728 -0.01453 0.00000 -0.01453 2.70644 R14 2.04842 0.00046 -0.00019 0.00000 -0.00019 2.04824 R15 2.06110 0.00120 -0.00826 0.00000 -0.00828 2.05281 R16 3.69611 -0.00798 0.14445 0.00000 0.14445 3.84056 R17 4.09369 0.00542 0.05132 0.00000 0.05133 4.14502 R18 2.05677 0.01101 -0.00379 0.00000 -0.00379 2.05298 R19 2.05054 0.00669 -0.00284 0.00000 -0.00284 2.04771 R20 2.81988 0.00652 -0.04644 0.00000 -0.04644 2.77344 A1 2.10513 -0.00025 0.00225 0.00000 0.00227 2.10740 A2 2.11921 -0.00023 0.00128 0.00000 0.00128 2.12050 A3 2.05875 0.00056 -0.00347 0.00000 -0.00348 2.05528 A4 2.11227 0.00608 0.00672 0.00000 0.00671 2.11897 A5 2.12040 -0.00374 -0.00127 0.00000 -0.00126 2.11913 A6 2.05049 -0.00238 -0.00553 0.00000 -0.00552 2.04497 A7 2.06660 -0.00547 -0.01016 0.00000 -0.01013 2.05647 A8 2.11480 -0.01846 -0.00756 0.00000 -0.00749 2.10732 A9 2.08984 0.02639 0.02111 0.00000 0.02116 2.11100 A10 2.07228 -0.00525 -0.00639 0.00000 -0.00639 2.06589 A11 2.09085 0.04562 0.01224 0.00000 0.01226 2.10311 A12 2.10964 -0.03920 -0.00413 0.00000 -0.00411 2.10553 A13 2.11567 0.00613 0.00539 0.00000 0.00540 2.12107 A14 2.04985 -0.00250 -0.00515 0.00000 -0.00516 2.04469 A15 2.11749 -0.00352 -0.00016 0.00000 -0.00016 2.11732 A16 2.09305 -0.00059 0.00281 0.00000 0.00284 2.09589 A17 2.06418 0.00067 -0.00366 0.00000 -0.00367 2.06051 A18 2.12595 -0.00007 0.00084 0.00000 0.00083 2.12678 A19 2.11430 -0.00780 0.01091 0.00000 0.01096 2.12526 A20 2.16698 -0.00963 -0.00230 0.00000 -0.00221 2.16477 A21 1.64399 0.07523 0.01874 0.00000 0.01875 1.66275 A22 1.98349 0.01261 -0.00302 0.00000 -0.00286 1.98062 A23 1.75346 -0.06554 -0.01639 0.00000 -0.01635 1.73710 A24 2.13065 -0.01093 0.00980 0.00000 0.00997 2.14062 A25 2.11774 -0.00743 0.00478 0.00000 0.00494 2.12268 A26 1.94282 0.00427 0.00275 0.00000 0.00293 1.94576 A27 2.20938 -0.00728 0.02425 0.00000 0.02425 2.23363 A28 2.11200 0.06345 0.01110 0.00000 0.01103 2.12303 A29 1.83005 0.04775 0.02931 0.00000 0.02937 1.85942 D1 0.02768 -0.00513 -0.00572 0.00000 -0.00576 0.02192 D2 -3.12246 -0.01075 -0.01333 0.00000 -0.01336 -3.13582 D3 -3.12851 0.00125 0.00305 0.00000 0.00301 -3.12550 D4 0.00454 -0.00437 -0.00457 0.00000 -0.00459 -0.00005 D5 -0.01360 0.00445 0.00692 0.00000 0.00690 -0.00670 D6 3.12764 0.00449 0.00560 0.00000 0.00560 3.13323 D7 -3.14109 -0.00171 -0.00155 0.00000 -0.00159 3.14051 D8 0.00014 -0.00166 -0.00287 0.00000 -0.00289 -0.00275 D9 0.00077 -0.00328 -0.00667 0.00000 -0.00663 -0.00586 D10 -2.97486 -0.02279 -0.03487 0.00000 -0.03496 -3.00981 D11 -3.13261 0.00213 0.00061 0.00000 0.00065 -3.13197 D12 0.17495 -0.01738 -0.02759 0.00000 -0.02768 0.14726 D13 -0.04178 0.01228 0.01772 0.00000 0.01775 -0.02403 D14 -3.03017 0.00721 0.00465 0.00000 0.00469 -3.02547 D15 2.93629 0.02717 0.04339 0.00000 0.04333 2.97962 D16 -0.05210 0.02209 0.03031 0.00000 0.03028 -0.02182 D17 -2.72769 0.03107 -0.02390 0.00000 -0.02392 -2.75160 D18 -0.07276 -0.00287 0.02407 0.00000 0.02399 -0.04877 D19 0.58205 0.01436 -0.05018 0.00000 -0.05010 0.53195 D20 -3.04621 -0.01957 -0.00221 0.00000 -0.00219 -3.04840 D21 0.05675 -0.01305 -0.01695 0.00000 -0.01696 0.03979 D22 -3.10500 -0.00744 -0.01207 0.00000 -0.01209 -3.11709 D23 3.04343 -0.00018 -0.00243 0.00000 -0.00240 3.04103 D24 -0.11832 0.00544 0.00245 0.00000 0.00247 -0.11585 D25 2.84039 0.03183 0.04123 0.00000 0.04120 2.88159 D26 -0.51942 0.00519 0.07884 0.00000 0.07882 -0.44061 D27 1.00958 0.06330 0.04580 0.00000 0.04581 1.05539 D28 -0.14465 0.02340 0.02800 0.00000 0.02800 -0.11665 D29 2.77872 -0.00325 0.06561 0.00000 0.06562 2.84434 D30 -1.97547 0.05487 0.03258 0.00000 0.03261 -1.94285 D31 -0.02916 0.00463 0.00449 0.00000 0.00449 -0.02467 D32 3.11280 0.00459 0.00586 0.00000 0.00584 3.11865 D33 3.13337 -0.00122 -0.00055 0.00000 -0.00053 3.13283 D34 -0.00785 -0.00127 0.00083 0.00000 0.00082 -0.00703 D35 -1.04847 -0.00858 0.03664 0.00000 0.03668 -1.01178 D36 3.09248 -0.00706 0.02395 0.00000 0.02384 3.11633 D37 -1.82254 0.00116 0.00170 0.00000 0.00156 -1.82098 D38 -1.33721 0.00224 0.00313 0.00000 0.00327 -1.33394 Item Value Threshold Converged? Maximum Force 0.075230 0.000450 NO RMS Force 0.020478 0.000300 NO Maximum Displacement 0.279339 0.001800 NO RMS Displacement 0.067177 0.001200 NO Predicted change in Energy=-4.202904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771683 -1.136288 -0.427321 2 6 0 -1.608256 -1.548858 0.136479 3 6 0 -0.631517 -0.596197 0.644157 4 6 0 -0.936395 0.814220 0.522477 5 6 0 -2.180581 1.198740 -0.124150 6 6 0 -3.066746 0.271049 -0.566224 7 1 0 -3.510731 -1.848706 -0.794539 8 1 0 -1.372252 -2.606972 0.241823 9 1 0 -2.379264 2.266328 -0.226204 10 1 0 -4.008414 0.552779 -1.031642 11 8 0 3.186276 -0.666402 -0.069881 12 6 0 0.005304 1.766192 0.858620 13 1 0 -0.099704 2.802944 0.560437 14 1 0 0.814612 1.598396 1.563545 15 6 0 0.612953 -1.020519 1.073409 16 1 0 1.222551 -0.444503 1.763947 17 1 0 0.881614 -2.070190 1.087476 18 16 0 1.905041 -0.210429 -0.518973 19 8 0 1.380108 1.160095 -0.509939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357073 0.000000 3 C 2.453584 1.455789 0.000000 4 C 2.841633 2.486872 1.448113 0.000000 5 C 2.427688 2.818649 2.492327 1.453954 0.000000 6 C 1.444628 2.435784 2.854379 2.453304 1.356956 7 H 1.090220 2.139185 3.453766 3.931019 3.391997 8 H 2.137539 1.089220 2.180316 3.460244 3.907784 9 H 3.431069 3.909174 3.464996 2.179682 1.090704 10 H 2.178911 3.397373 3.941051 3.452672 2.140510 11 O 5.987139 4.879432 3.884626 4.420356 5.681977 12 C 4.217783 3.756943 2.456097 1.380594 2.462911 13 H 4.861346 4.625327 3.441510 2.157896 2.715175 14 H 4.929864 4.220429 2.784385 2.182837 3.461101 15 C 3.704234 2.467945 1.383116 2.463791 3.763387 16 H 4.608051 3.446988 2.171292 2.790462 4.224508 17 H 4.063664 2.715812 2.158415 3.456038 4.640149 18 S 4.768371 3.816316 2.817058 3.195040 4.339810 19 O 4.745268 4.084924 2.909146 2.559628 3.581736 6 7 8 9 10 6 C 0.000000 7 H 2.177753 0.000000 8 H 3.436168 2.494415 0.000000 9 H 2.137612 4.305430 4.998218 0.000000 10 H 1.087531 2.463947 4.307562 2.497821 0.000000 11 O 6.342355 6.839070 4.964187 6.292900 7.360364 12 C 3.701774 5.306875 4.626301 2.667048 4.599500 13 H 4.059951 5.925277 5.566694 2.470456 4.782883 14 H 4.621981 6.012625 4.920817 3.721583 5.575831 15 C 4.230452 4.602161 2.673838 4.630952 5.316346 16 H 4.933537 5.560719 3.704880 4.927716 6.014390 17 H 4.879106 4.783694 2.466410 5.582515 5.939950 18 S 4.995271 5.664846 4.130724 4.957350 5.984503 19 O 4.535205 5.749276 4.725613 3.929012 5.447676 11 12 13 14 15 11 O 0.000000 12 C 4.110743 0.000000 13 H 4.819889 1.083880 0.000000 14 H 3.663630 1.086303 1.814700 0.000000 15 C 2.838046 2.860267 3.922994 2.672005 0.000000 16 H 2.695994 2.681133 3.707115 2.092847 1.086392 17 H 2.936250 3.941843 4.998819 3.699954 1.083600 18 S 1.432186 3.068191 3.776844 2.966103 2.204862 19 O 2.606144 2.032336 2.456522 2.193451 2.801891 16 17 18 19 16 H 0.000000 17 H 1.793520 0.000000 18 S 2.394223 2.662103 0.000000 19 O 2.787492 3.637990 1.467642 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 -2.711629 -1.159625 -0.405928 2 6 0 -1.535788 -1.554582 0.144576 3 6 0 -0.560697 -0.586883 0.626320 4 6 0 -0.881056 0.819073 0.493315 5 6 0 -2.138635 1.184260 -0.138440 6 6 0 -3.022408 0.243146 -0.556268 7 1 0 -3.449253 -1.883227 -0.753621 8 1 0 -1.287957 -2.609118 0.258302 9 1 0 -2.349193 2.248663 -0.249558 10 1 0 -3.973755 0.510522 -1.010330 11 8 0 3.246256 -0.628958 -0.145471 12 6 0 0.056389 1.783774 0.804102 13 1 0 -0.063204 2.815977 0.495802 14 1 0 0.877949 1.631818 1.498366 15 6 0 0.694233 -0.994368 1.041189 16 1 0 1.308686 -0.404662 1.715683 17 1 0 0.973242 -2.041203 1.063056 18 16 0 1.953956 -0.190404 -0.579971 19 8 0 1.415959 1.175074 -0.578449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677632 0.7017321 0.5970882 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 338.7189487759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008252 -0.003292 -0.002935 Ang= 1.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.013970 0.005741 0.004854 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.385897678478E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938590 0.001520230 -0.000717581 2 6 0.001593902 0.000193636 0.001555081 3 6 -0.005174186 0.000546042 -0.000235633 4 6 -0.002400883 -0.001723045 -0.000102737 5 6 0.000768788 0.000682853 0.001127232 6 6 -0.000209357 -0.001655388 0.000126059 7 1 0.000040708 -0.000111830 0.000085528 8 1 -0.000208852 -0.000040765 0.000005647 9 1 -0.000117773 -0.000066303 -0.000190154 10 1 0.000035174 0.000145994 -0.000095964 11 8 0.001641440 0.000255577 0.001114898 12 6 0.009710092 -0.001704104 -0.007049327 13 1 0.000009439 0.000153479 -0.000222074 14 1 -0.001663306 0.000204875 0.000715803 15 6 0.007480649 -0.000328430 -0.005329081 16 1 -0.002678232 -0.000942223 0.006426557 17 1 -0.001678650 -0.001331163 0.002015885 18 16 0.000322708 -0.001822835 -0.005209460 19 8 -0.006533069 0.006023400 0.005979321 ------------------------------------------------------------------- Cartesian Forces: Max 0.009710092 RMS 0.002937642 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 0.007841085 RMS 0.002611351 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 8 ITU= 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.01398 0.01634 0.01655 0.01823 Eigenvalues --- 0.01913 0.02019 0.02074 0.02087 0.02235 Eigenvalues --- 0.02387 0.02812 0.02954 0.03783 0.04936 Eigenvalues --- 0.06238 0.11534 0.14986 0.15732 0.15905 Eigenvalues --- 0.15998 0.15999 0.16000 0.16098 0.16892 Eigenvalues --- 0.20295 0.21997 0.22178 0.23926 0.24479 Eigenvalues --- 0.25545 0.28134 0.33990 0.34739 0.34794 Eigenvalues --- 0.34898 0.35015 0.35084 0.35516 0.35545 Eigenvalues --- 0.35661 0.36361 0.37006 0.40122 0.51457 Eigenvalues --- 0.51615 0.53096 0.74503 0.82693 1.06249 Eigenvalues --- 18.08362 RFO step: Lambda=-1.13017403D-03 EMin= 1.19357520D-05 Quartic linear search produced a step of -0.02389. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.210 Iteration 1 RMS(Cart)= 0.04779884 RMS(Int)= 0.00058905 Iteration 2 RMS(Cart)= 0.00077197 RMS(Int)= 0.00006760 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00006760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56450 0.00075 -0.00011 0.00924 0.00913 2.57362 R2 2.72995 -0.00157 0.00014 -0.00995 -0.00983 2.72012 R3 2.06022 0.00002 0.00000 0.00031 0.00031 2.06053 R4 2.75104 -0.00086 0.00022 -0.01454 -0.01430 2.73674 R5 2.05833 -0.00001 0.00000 0.00003 0.00003 2.05836 R6 2.73654 0.00203 0.00045 -0.03685 -0.03638 2.70016 R7 2.61371 0.00458 -0.00044 0.03932 0.03889 2.65260 R8 2.74757 -0.00039 0.00019 -0.01403 -0.01383 2.73374 R9 2.60894 0.00339 -0.00040 0.03215 0.03176 2.64070 R10 2.56428 0.00026 -0.00011 0.00917 0.00904 2.57332 R11 2.06113 -0.00003 0.00000 0.00026 0.00026 2.06139 R12 2.05514 0.00005 0.00001 -0.00036 -0.00035 2.05478 R13 2.70644 0.00174 -0.00018 0.01348 0.01331 2.71975 R14 2.04824 0.00021 0.00000 0.00045 0.00045 2.04868 R15 2.05281 -0.00047 -0.00010 0.00800 0.00794 2.06075 R16 3.84056 -0.00646 0.00175 -0.11006 -0.10830 3.73226 R17 4.14502 0.00055 0.00062 -0.03656 -0.03596 4.10906 R18 2.05298 0.00208 -0.00005 0.00414 0.00409 2.05707 R19 2.04771 0.00090 -0.00003 0.00317 0.00314 2.05085 R20 2.77344 0.00219 -0.00056 0.04371 0.04314 2.81659 A1 2.10740 0.00009 0.00003 -0.00253 -0.00253 2.10487 A2 2.12050 -0.00018 0.00002 -0.00041 -0.00039 2.12011 A3 2.05528 0.00009 -0.00004 0.00291 0.00287 2.05814 A4 2.11897 0.00065 0.00008 -0.00591 -0.00581 2.11316 A5 2.11913 -0.00054 -0.00002 0.00103 0.00100 2.12013 A6 2.04497 -0.00012 -0.00007 0.00496 0.00487 2.04985 A7 2.05647 -0.00083 -0.00012 0.00910 0.00894 2.06541 A8 2.10732 -0.00230 -0.00009 0.01076 0.01057 2.11789 A9 2.11100 0.00339 0.00026 -0.02238 -0.02218 2.08882 A10 2.06589 -0.00019 -0.00008 0.00634 0.00627 2.07215 A11 2.10311 0.00444 0.00015 -0.01151 -0.01139 2.09172 A12 2.10553 -0.00416 -0.00005 0.00402 0.00395 2.10948 A13 2.12107 0.00043 0.00007 -0.00456 -0.00452 2.11655 A14 2.04469 -0.00001 -0.00006 0.00404 0.00398 2.04867 A15 2.11732 -0.00041 0.00000 0.00046 0.00047 2.11779 A16 2.09589 -0.00010 0.00003 -0.00285 -0.00285 2.09305 A17 2.06051 0.00019 -0.00004 0.00295 0.00292 2.06343 A18 2.12678 -0.00009 0.00001 -0.00010 -0.00008 2.12671 A19 2.12526 -0.00032 0.00013 -0.00898 -0.00894 2.11632 A20 2.16477 -0.00162 -0.00003 0.00239 0.00224 2.16701 A21 1.66275 0.00640 0.00023 -0.00887 -0.00865 1.65410 A22 1.98062 0.00140 -0.00004 0.00213 0.00190 1.98252 A23 1.73710 -0.00724 -0.00020 0.00824 0.00801 1.74512 A24 2.14062 -0.00228 0.00012 -0.00764 -0.00771 2.13291 A25 2.12268 -0.00151 0.00005 -0.00142 -0.00155 2.12113 A26 1.94576 0.00083 0.00003 -0.00403 -0.00420 1.94156 A27 2.23363 -0.00250 0.00029 -0.01888 -0.01858 2.21505 A28 2.12303 0.00666 0.00014 -0.00320 -0.00302 2.12001 A29 1.85942 0.00496 0.00035 -0.01967 -0.01933 1.84008 D1 0.02192 -0.00059 -0.00007 0.00322 0.00321 0.02513 D2 -3.13582 -0.00137 -0.00016 0.00903 0.00892 -3.12690 D3 -3.12550 0.00022 0.00004 -0.00355 -0.00347 -3.12896 D4 -0.00005 -0.00056 -0.00005 0.00226 0.00224 0.00220 D5 -0.00670 0.00063 0.00008 -0.00380 -0.00369 -0.01038 D6 3.13323 0.00049 0.00007 -0.00299 -0.00291 3.13032 D7 3.14051 -0.00016 -0.00002 0.00273 0.00277 -3.13991 D8 -0.00275 -0.00029 -0.00003 0.00354 0.00354 0.00079 D9 -0.00586 -0.00051 -0.00008 0.00557 0.00543 -0.00043 D10 -3.00981 -0.00284 -0.00042 0.02792 0.02765 -2.98216 D11 -3.13197 0.00025 0.00001 0.00003 -0.00003 -3.13199 D12 0.14726 -0.00208 -0.00033 0.02237 0.02219 0.16946 D13 -0.02403 0.00154 0.00021 -0.01367 -0.01350 -0.03753 D14 -3.02547 0.00123 0.00006 -0.00476 -0.00477 -3.03024 D15 2.97962 0.00341 0.00053 -0.03332 -0.03268 2.94694 D16 -0.02182 0.00309 0.00037 -0.02440 -0.02395 -0.04577 D17 -2.75160 0.00682 -0.00029 0.02093 0.02067 -2.73094 D18 -0.04877 -0.00135 0.00029 -0.01687 -0.01648 -0.06525 D19 0.53195 0.00477 -0.00061 0.04138 0.04067 0.57262 D20 -3.04840 -0.00340 -0.00003 0.00358 0.00353 -3.04487 D21 0.03979 -0.00155 -0.00021 0.01350 0.01332 0.05310 D22 -3.11709 -0.00074 -0.00015 0.00895 0.00883 -3.10826 D23 3.04103 -0.00052 -0.00003 0.00327 0.00322 3.04424 D24 -0.11585 0.00030 0.00003 -0.00128 -0.00127 -0.11712 D25 2.88159 0.00329 0.00050 -0.02871 -0.02818 2.85341 D26 -0.44061 -0.00044 0.00096 -0.06044 -0.05945 -0.50006 D27 1.05539 0.00784 0.00056 -0.03043 -0.02987 1.02552 D28 -0.11665 0.00263 0.00034 -0.01974 -0.01941 -0.13606 D29 2.84434 -0.00111 0.00080 -0.05147 -0.05068 2.79366 D30 -1.94285 0.00718 0.00039 -0.02145 -0.02110 -1.96395 D31 -0.02467 0.00047 0.00005 -0.00460 -0.00454 -0.02922 D32 3.11865 0.00061 0.00007 -0.00544 -0.00535 3.11330 D33 3.13283 -0.00038 -0.00001 0.00011 0.00010 3.13293 D34 -0.00703 -0.00024 0.00001 -0.00074 -0.00071 -0.00774 D35 -1.01178 -0.00030 0.00044 -0.03298 -0.03257 -1.04435 D36 3.11633 -0.00004 0.00029 -0.02315 -0.02276 3.09357 D37 -1.82098 0.00027 0.00002 -0.00037 -0.00015 -1.82113 D38 -1.33394 0.00052 0.00003 -0.00182 -0.00198 -1.33592 Item Value Threshold Converged? Maximum Force 0.007841 0.000450 NO RMS Force 0.002611 0.000300 NO Maximum Displacement 0.191962 0.001800 NO RMS Displacement 0.047695 0.001200 NO Predicted change in Energy=-2.222517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.785931 -1.133159 -0.420759 2 6 0 -1.608842 -1.543038 0.128095 3 6 0 -0.638589 -0.585556 0.617164 4 6 0 -0.945257 0.805882 0.509929 5 6 0 -2.185712 1.197694 -0.122925 6 6 0 -3.082144 0.268893 -0.556607 7 1 0 -3.526044 -1.848590 -0.780387 8 1 0 -1.364245 -2.599987 0.225383 9 1 0 -2.382920 2.266000 -0.221731 10 1 0 -4.028759 0.552935 -1.009992 11 8 0 3.174687 -0.684192 0.031701 12 6 0 0.019709 1.758707 0.847108 13 1 0 -0.076884 2.792204 0.534285 14 1 0 0.809519 1.597010 1.581446 15 6 0 0.648924 -0.985426 1.008021 16 1 0 1.251053 -0.403468 1.703522 17 1 0 0.941324 -2.030537 1.013924 18 16 0 1.877630 -0.267670 -0.432550 19 8 0 1.345397 1.123974 -0.472131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361903 0.000000 3 C 2.447086 1.448223 0.000000 4 C 2.830926 2.470540 1.428862 0.000000 5 C 2.425251 2.812010 2.474127 1.446634 0.000000 6 C 1.439426 2.433625 2.842320 2.447886 1.361742 7 H 1.090386 2.143447 3.447578 3.920663 3.392431 8 H 2.142493 1.089236 2.176695 3.443322 3.901091 9 H 3.428748 3.902607 3.446419 2.175809 1.090840 10 H 2.175944 3.397697 3.929001 3.447046 2.144627 11 O 5.994602 4.860973 3.859219 4.407149 5.683246 12 C 4.223978 3.751089 2.445772 1.397399 2.473779 13 H 4.864105 4.615865 3.425149 2.167980 2.724251 14 H 4.938613 4.221445 2.791138 2.203014 3.469257 15 C 3.723099 2.486505 1.403693 2.449141 3.752361 16 H 4.619767 3.458263 2.187253 2.776863 4.208442 17 H 4.093413 2.743300 2.177502 3.443613 4.635974 18 S 4.743207 3.754513 2.744870 3.163775 4.330578 19 O 4.707989 4.025015 2.836417 2.512512 3.549100 6 7 8 9 10 6 C 0.000000 7 H 2.175053 0.000000 8 H 3.434117 2.499909 0.000000 9 H 2.142311 4.306818 4.991537 0.000000 10 H 1.087344 2.464298 4.308910 2.502946 0.000000 11 O 6.356289 6.849460 4.930486 6.297210 7.382767 12 C 3.716376 5.313538 4.615201 2.678131 4.614412 13 H 4.072927 5.929758 5.552337 2.483193 4.797545 14 H 4.634674 6.020591 4.917209 3.727017 5.587001 15 C 4.235829 4.623182 2.696698 4.612606 5.321621 16 H 4.933239 5.574839 3.721475 4.902898 6.012843 17 H 4.893081 4.817679 2.502343 5.571146 5.955862 18 S 4.990255 5.640921 4.047510 4.961473 5.991015 19 O 4.510146 5.715076 4.657958 3.907336 5.431108 11 12 13 14 15 11 O 0.000000 12 C 4.072656 0.000000 13 H 4.786505 1.084115 0.000000 14 H 3.633127 1.090504 1.819546 0.000000 15 C 2.724596 2.819941 3.875785 2.650204 0.000000 16 H 2.564012 2.631473 3.652787 2.052259 1.088556 17 H 2.786632 3.903277 4.952336 3.674037 1.085261 18 S 1.439228 3.032424 3.757356 2.945178 2.024879 19 O 2.620994 1.975025 2.412208 2.174421 2.669361 16 17 18 19 16 H 0.000000 17 H 1.794109 0.000000 18 S 2.230211 2.465087 0.000000 19 O 2.659970 3.510352 1.490473 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 -2.712475 -1.179643 -0.351343 2 6 0 -1.509125 -1.551479 0.166793 3 6 0 -0.543051 -0.562385 0.597771 4 6 0 -0.882193 0.819381 0.466037 5 6 0 -2.151333 1.169709 -0.133381 6 6 0 -3.042365 0.212196 -0.512292 7 1 0 -3.449257 -1.918848 -0.667049 8 1 0 -1.239332 -2.600436 0.282274 9 1 0 -2.374063 2.230926 -0.252298 10 1 0 -4.009554 0.465357 -0.939811 11 8 0 3.249382 -0.599829 -0.116111 12 6 0 0.073540 1.799769 0.745564 13 1 0 -0.055193 2.822652 0.410236 14 1 0 0.891029 1.673046 1.456093 15 6 0 0.765063 -0.926110 0.953995 16 1 0 1.378162 -0.314345 1.613396 17 1 0 1.079272 -1.964651 0.976228 18 16 0 1.928892 -0.221558 -0.545754 19 8 0 1.366656 1.157653 -0.602124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1482345 0.7103994 0.6002259 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 340.3213820121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010321 -0.003734 -0.003144 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308479036823E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002708372 0.004256241 -0.001762052 2 6 0.005255484 0.000807541 0.004442346 3 6 -0.011110621 -0.002242758 -0.000913781 4 6 -0.007245806 -0.001862741 -0.001043175 5 6 0.002163953 0.001967760 0.003457025 6 6 -0.000336181 -0.004899330 0.000417798 7 1 0.000283441 -0.000223557 0.000246810 8 1 -0.000484685 -0.000007250 -0.000024737 9 1 -0.000336696 -0.000253211 -0.000466868 10 1 0.000119288 0.000432284 -0.000267700 11 8 0.002990693 0.000727356 0.003363450 12 6 0.027369432 -0.004689335 -0.019322239 13 1 0.000020418 0.000125087 -0.000516711 14 1 -0.005042249 0.000701818 0.001875981 15 6 0.015848135 -0.003629616 -0.010496223 16 1 -0.007693418 -0.002332601 0.019107124 17 1 -0.005930855 -0.005384136 0.007010083 18 16 0.004805170 -0.001555693 -0.020922391 19 8 -0.017967131 0.018062139 0.015815260 ------------------------------------------------------------------- Cartesian Forces: Max 0.027369432 RMS 0.008147454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035263591 RMS 0.010967141 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 DE= 7.74D-04 DEPred=-2.22D-04 R=-3.48D+00 Trust test=-3.48D+00 RLast= 1.95D-01 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74400. Iteration 1 RMS(Cart)= 0.03529671 RMS(Int)= 0.00032026 Iteration 2 RMS(Cart)= 0.00045774 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57362 0.00142 -0.00679 0.00000 -0.00679 2.56683 R2 2.72012 -0.00551 0.00732 0.00000 0.00732 2.72744 R3 2.06053 -0.00013 -0.00023 0.00000 -0.00023 2.06030 R4 2.73674 -0.00293 0.01064 0.00000 0.01063 2.74738 R5 2.05836 -0.00010 -0.00002 0.00000 -0.00002 2.05833 R6 2.70016 0.01385 0.02707 0.00000 0.02706 2.72722 R7 2.65260 0.00962 -0.02893 0.00000 -0.02893 2.62367 R8 2.73374 -0.00099 0.01029 0.00000 0.01029 2.74403 R9 2.64070 0.01277 -0.02363 0.00000 -0.02363 2.61707 R10 2.57332 0.00013 -0.00673 0.00000 -0.00673 2.56659 R11 2.06139 -0.00014 -0.00019 0.00000 -0.00019 2.06120 R12 2.05478 0.00012 0.00026 0.00000 0.00026 2.05505 R13 2.71975 0.00357 -0.00990 0.00000 -0.00990 2.70985 R14 2.04868 0.00027 -0.00033 0.00000 -0.00033 2.04835 R15 2.06075 -0.00155 -0.00591 0.00000 -0.00591 2.05484 R16 3.73226 -0.01604 0.08058 0.00000 0.08058 3.81283 R17 4.10906 0.00392 0.02676 0.00000 0.02676 4.13582 R18 2.05707 0.00671 -0.00304 0.00000 -0.00304 2.05403 R19 2.05085 0.00363 -0.00234 0.00000 -0.00234 2.04851 R20 2.81659 0.00309 -0.03210 0.00000 -0.03210 2.78449 A1 2.10487 0.00060 0.00188 0.00000 0.00189 2.10675 A2 2.12011 -0.00071 0.00029 0.00000 0.00029 2.12040 A3 2.05814 0.00015 -0.00213 0.00000 -0.00213 2.05601 A4 2.11316 0.00350 0.00432 0.00000 0.00432 2.11748 A5 2.12013 -0.00226 -0.00074 0.00000 -0.00074 2.11939 A6 2.04985 -0.00126 -0.00363 0.00000 -0.00362 2.04622 A7 2.06541 -0.00419 -0.00665 0.00000 -0.00665 2.05876 A8 2.11789 -0.01221 -0.00786 0.00000 -0.00785 2.11004 A9 2.08882 0.01777 0.01650 0.00000 0.01651 2.10533 A10 2.07215 -0.00216 -0.00466 0.00000 -0.00466 2.06749 A11 2.09172 0.02314 0.00847 0.00000 0.00847 2.10019 A12 2.10948 -0.02044 -0.00294 0.00000 -0.00293 2.10655 A13 2.11655 0.00263 0.00336 0.00000 0.00336 2.11992 A14 2.04867 -0.00074 -0.00296 0.00000 -0.00296 2.04571 A15 2.11779 -0.00183 -0.00035 0.00000 -0.00035 2.11744 A16 2.09305 -0.00005 0.00212 0.00000 0.00212 2.09517 A17 2.06343 0.00045 -0.00217 0.00000 -0.00218 2.06125 A18 2.12671 -0.00040 0.00006 0.00000 0.00005 2.12676 A19 2.11632 -0.00176 0.00665 0.00000 0.00667 2.12299 A20 2.16701 -0.00658 -0.00167 0.00000 -0.00165 2.16537 A21 1.65410 0.03229 0.00643 0.00000 0.00644 1.66053 A22 1.98252 0.00588 -0.00141 0.00000 -0.00138 1.98115 A23 1.74512 -0.03330 -0.00596 0.00000 -0.00596 1.73916 A24 2.13291 -0.00799 0.00573 0.00000 0.00577 2.13868 A25 2.12113 -0.00596 0.00115 0.00000 0.00119 2.12232 A26 1.94156 0.00364 0.00312 0.00000 0.00316 1.94472 A27 2.21505 -0.00567 0.01382 0.00000 0.01382 2.22887 A28 2.12001 0.02933 0.00224 0.00000 0.00224 2.12225 A29 1.84008 0.02292 0.01438 0.00000 0.01439 1.85447 D1 0.02513 -0.00290 -0.00239 0.00000 -0.00240 0.02273 D2 -3.12690 -0.00624 -0.00664 0.00000 -0.00665 -3.13354 D3 -3.12896 0.00077 0.00258 0.00000 0.00257 -3.12639 D4 0.00220 -0.00257 -0.00167 0.00000 -0.00168 0.00052 D5 -0.01038 0.00260 0.00274 0.00000 0.00274 -0.00765 D6 3.13032 0.00242 0.00217 0.00000 0.00216 3.13249 D7 -3.13991 -0.00094 -0.00206 0.00000 -0.00207 3.14120 D8 0.00079 -0.00112 -0.00264 0.00000 -0.00264 -0.00185 D9 -0.00043 -0.00188 -0.00404 0.00000 -0.00403 -0.00446 D10 -2.98216 -0.01341 -0.02057 0.00000 -0.02060 -3.00276 D11 -3.13199 0.00134 0.00002 0.00000 0.00003 -3.13196 D12 0.16946 -0.01019 -0.01651 0.00000 -0.01654 0.15292 D13 -0.03753 0.00686 0.01004 0.00000 0.01005 -0.02748 D14 -3.03024 0.00464 0.00355 0.00000 0.00356 -3.02668 D15 2.94694 0.01541 0.02431 0.00000 0.02429 2.97123 D16 -0.04577 0.01319 0.01782 0.00000 0.01780 -0.02797 D17 -2.73094 0.02186 -0.01538 0.00000 -0.01538 -2.74632 D18 -0.06525 -0.00362 0.01226 0.00000 0.01224 -0.05301 D19 0.57262 0.01220 -0.03026 0.00000 -0.03024 0.54238 D20 -3.04487 -0.01328 -0.00263 0.00000 -0.00262 -3.04749 D21 0.05310 -0.00724 -0.00991 0.00000 -0.00991 0.04319 D22 -3.10826 -0.00383 -0.00657 0.00000 -0.00657 -3.11483 D23 3.04424 -0.00113 -0.00239 0.00000 -0.00239 3.04185 D24 -0.11712 0.00228 0.00094 0.00000 0.00095 -0.11617 D25 2.85341 0.01600 0.02097 0.00000 0.02096 2.87437 D26 -0.50006 0.00182 0.04423 0.00000 0.04423 -0.45583 D27 1.02552 0.03526 0.02222 0.00000 0.02222 1.04774 D28 -0.13606 0.01203 0.01444 0.00000 0.01445 -0.12161 D29 2.79366 -0.00215 0.03771 0.00000 0.03771 2.83137 D30 -1.96395 0.03130 0.01570 0.00000 0.01570 -1.94825 D31 -0.02922 0.00247 0.00338 0.00000 0.00338 -0.02584 D32 3.11330 0.00266 0.00398 0.00000 0.00397 3.11727 D33 3.13293 -0.00109 -0.00007 0.00000 -0.00007 3.13286 D34 -0.00774 -0.00090 0.00053 0.00000 0.00053 -0.00722 D35 -1.04435 -0.00072 0.02423 0.00000 0.02424 -1.02011 D36 3.09357 -0.00030 0.01693 0.00000 0.01691 3.11048 D37 -1.82113 0.00172 0.00011 0.00000 0.00007 -1.82106 D38 -1.33592 0.00246 0.00147 0.00000 0.00151 -1.33441 Item Value Threshold Converged? Maximum Force 0.035264 0.000450 NO RMS Force 0.010967 0.000300 NO Maximum Displacement 0.142601 0.001800 NO RMS Displacement 0.035466 0.001200 NO Predicted change in Energy=-5.062544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775356 -1.135461 -0.425701 2 6 0 -1.608395 -1.547335 0.134269 3 6 0 -0.633294 -0.593411 0.637149 4 6 0 -0.938708 0.812147 0.519236 5 6 0 -2.181979 1.198517 -0.123829 6 6 0 -3.070756 0.270520 -0.563782 7 1 0 -3.514675 -1.848660 -0.790976 8 1 0 -1.370150 -2.605154 0.237549 9 1 0 -2.380326 2.266286 -0.225019 10 1 0 -4.013721 0.552827 -1.026103 11 8 0 3.183327 -0.671229 -0.043760 12 6 0 0.008902 1.764393 0.855686 13 1 0 -0.093974 2.800354 0.553814 14 1 0 0.813279 1.598019 1.568202 15 6 0 0.622358 -1.011601 1.056750 16 1 0 1.230018 -0.433902 1.748462 17 1 0 0.897155 -2.060148 1.068851 18 16 0 1.898021 -0.225282 -0.497020 19 8 0 1.371191 1.150800 -0.500281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358310 0.000000 3 C 2.451917 1.453850 0.000000 4 C 2.838900 2.482707 1.443183 0.000000 5 C 2.427071 2.816969 2.487674 1.452080 0.000000 6 C 1.443298 2.435236 2.851287 2.451921 1.358183 7 H 1.090263 2.140276 3.452181 3.928378 3.392116 8 H 2.138809 1.089224 2.179391 3.455928 3.906094 9 H 3.430481 3.907514 3.460249 2.178692 1.090739 10 H 2.178152 3.397460 3.937964 3.451235 2.141563 11 O 5.988931 4.874408 3.877665 4.416848 5.682330 12 C 4.219384 3.755480 2.453450 1.384896 2.465690 13 H 4.862087 4.622974 3.437361 2.160495 2.717507 14 H 4.932125 4.220654 2.786000 2.188009 3.463256 15 C 3.709106 2.472699 1.388384 2.460063 3.760678 16 H 4.611094 3.449919 2.175406 2.786936 4.220425 17 H 4.071372 2.722903 2.163321 3.452905 4.639230 18 S 4.761719 3.800171 2.798109 3.186859 4.337382 19 O 4.735652 4.069461 2.890324 2.547495 3.573375 6 7 8 9 10 6 C 0.000000 7 H 2.177064 0.000000 8 H 3.435651 2.495823 0.000000 9 H 2.138816 4.305791 4.996534 0.000000 10 H 1.087484 2.464036 4.307914 2.499131 0.000000 11 O 6.345933 6.841631 4.955134 6.294131 7.366194 12 C 3.705515 5.308601 4.623507 2.669875 4.603317 13 H 4.063288 5.926465 5.563108 2.473705 4.786641 14 H 4.625293 6.014691 4.919823 3.723082 5.578779 15 C 4.231909 4.607581 2.679663 4.626402 5.317795 16 H 4.933492 5.564387 3.709187 4.921405 6.014037 17 H 4.882809 4.792487 2.475635 5.579786 5.944172 18 S 4.993899 5.658538 4.109054 4.958443 5.986158 19 O 4.528776 5.740466 4.708135 3.923513 5.443467 11 12 13 14 15 11 O 0.000000 12 C 4.101003 0.000000 13 H 4.811412 1.083940 0.000000 14 H 3.655822 1.087374 1.815958 0.000000 15 C 2.808120 2.850070 3.911148 2.666111 0.000000 16 H 2.661541 2.668459 3.693312 2.082034 1.086946 17 H 2.897168 3.932117 4.987192 3.693043 1.084025 18 S 1.433989 3.058985 3.771840 2.960783 2.158661 19 O 2.609988 2.017665 2.445169 2.188582 2.767865 16 17 18 19 16 H 0.000000 17 H 1.793696 0.000000 18 S 2.352008 2.611593 0.000000 19 O 2.754642 3.605145 1.473487 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 -2.711786 -1.165272 -0.391504 2 6 0 -1.528651 -1.553948 0.150832 3 6 0 -0.555820 -0.580354 0.619228 4 6 0 -0.881374 0.819321 0.486187 5 6 0 -2.142146 1.180268 -0.137278 6 6 0 -3.027740 0.234638 -0.544917 7 1 0 -3.449191 -1.893139 -0.730791 8 1 0 -1.274959 -2.607010 0.265321 9 1 0 -2.356036 2.243805 -0.250641 10 1 0 -3.983331 0.498057 -0.992217 11 8 0 3.247001 -0.621390 -0.137844 12 6 0 0.060646 1.788323 0.788791 13 1 0 -0.061437 2.818139 0.473354 14 1 0 0.881251 1.642964 1.487260 15 6 0 0.713235 -0.976416 1.019534 16 1 0 1.327310 -0.380607 1.689889 17 1 0 1.001516 -2.021165 1.041990 18 16 0 1.947271 -0.198465 -0.571618 19 8 0 1.403045 1.170769 -0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0880266 0.7040039 0.5979264 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 339.1206536115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002770 -0.001006 -0.000866 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007552 0.002729 0.002278 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.389208796076E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001284150 0.002152423 -0.000954956 2 6 0.002410702 0.000347807 0.002251188 3 6 -0.006375038 -0.000032334 -0.000230197 4 6 -0.003324070 -0.001769273 -0.000216283 5 6 0.001045943 0.000953478 0.001608787 6 6 -0.000215363 -0.002346561 0.000220882 7 1 0.000095676 -0.000146323 0.000124165 8 1 -0.000277187 -0.000028259 0.000003815 9 1 -0.000175799 -0.000111776 -0.000261100 10 1 0.000059562 0.000218303 -0.000132258 11 8 0.001963262 0.000407464 0.001588534 12 6 0.013791495 -0.002514380 -0.010088393 13 1 0.000007214 0.000157233 -0.000310296 14 1 -0.002474936 0.000287136 0.000983659 15 6 0.009896660 -0.000661419 -0.007475810 16 1 -0.003909467 -0.001325830 0.009208349 17 1 -0.002631550 -0.002025635 0.003038488 18 16 0.000626175 -0.002023226 -0.007802488 19 8 -0.009229130 0.008461170 0.008443914 ------------------------------------------------------------------- Cartesian Forces: Max 0.013791495 RMS 0.004115767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012189148 RMS 0.003947260 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 10 ITU= 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -25.16870 0.00025 0.01386 0.01468 0.01642 Eigenvalues --- 0.01664 0.01866 0.02012 0.02022 0.02087 Eigenvalues --- 0.02206 0.02385 0.02562 0.02943 0.03695 Eigenvalues --- 0.04786 0.06096 0.10016 0.13326 0.14964 Eigenvalues --- 0.15769 0.15998 0.16000 0.16000 0.16022 Eigenvalues --- 0.16124 0.20281 0.21996 0.22140 0.23788 Eigenvalues --- 0.24475 0.25393 0.26374 0.33659 0.34118 Eigenvalues --- 0.34740 0.34795 0.34902 0.35083 0.35271 Eigenvalues --- 0.35540 0.35602 0.35701 0.36698 0.40416 Eigenvalues --- 0.51228 0.51613 0.53136 0.72996 0.82095 Eigenvalues --- 1.05872 RFO step: Lambda=-2.51687472D+01 EMin=-2.51687042D+01 I= 1 Eig= -2.52D+01 Dot1= 6.16D-03 I= 1 Stepn= 1.88D-01 RXN= 1.88D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.16D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.88D-01 in eigenvector direction(s). Step.Grad= -6.49D-04. Quartic linear search produced a step of -0.01599. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11942092 RMS(Int)= 0.00294407 Iteration 2 RMS(Cart)= 0.00671876 RMS(Int)= 0.00019217 Iteration 3 RMS(Cart)= 0.00002714 RMS(Int)= 0.00019192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56683 0.00094 -0.00004 0.00840 0.00837 2.57520 R2 2.72744 -0.00231 0.00004 -0.01096 -0.01092 2.71652 R3 2.06030 -0.00001 0.00000 0.00080 0.00080 2.06110 R4 2.74738 -0.00145 0.00006 0.00464 0.00470 2.75208 R5 2.05833 -0.00003 0.00000 0.00115 0.00115 2.05948 R6 2.72722 0.00400 0.00015 -0.01339 -0.01324 2.71398 R7 2.62367 0.00569 -0.00016 0.05867 0.05851 2.68218 R8 2.74403 -0.00059 0.00006 -0.00122 -0.00116 2.74287 R9 2.61707 0.00474 -0.00013 0.04163 0.04150 2.65857 R10 2.56659 0.00023 -0.00004 0.00692 0.00688 2.57348 R11 2.06120 -0.00005 0.00000 0.00047 0.00047 2.06167 R12 2.05505 0.00006 0.00000 0.00076 0.00076 2.05580 R13 2.70985 0.00214 -0.00005 0.01399 0.01394 2.72378 R14 2.04835 0.00024 0.00000 0.00239 0.00239 2.05074 R15 2.05484 -0.00085 -0.00003 0.00360 0.00342 2.05826 R16 3.81283 -0.00945 0.00044 -0.01236 -0.01215 3.80068 R17 4.13582 0.00109 0.00015 0.00420 0.00464 4.14046 R18 2.05403 0.00297 -0.00002 0.01664 0.01662 2.07065 R19 2.04851 0.00133 -0.00001 0.01058 0.01056 2.05907 R20 2.78449 0.00242 -0.00018 0.02238 0.02220 2.80669 A1 2.10675 0.00022 0.00001 -0.00360 -0.00359 2.10316 A2 2.12040 -0.00032 0.00000 0.00215 0.00215 2.12255 A3 2.05601 0.00010 -0.00001 0.00148 0.00147 2.05748 A4 2.11748 0.00109 0.00002 0.00434 0.00436 2.12184 A5 2.11939 -0.00083 0.00000 -0.00319 -0.00319 2.11620 A6 2.04622 -0.00027 -0.00002 -0.00121 -0.00123 2.04499 A7 2.05876 -0.00141 -0.00004 -0.00252 -0.00259 2.05618 A8 2.11004 -0.00398 -0.00004 -0.00167 -0.00173 2.10831 A9 2.10533 0.00582 0.00009 0.00586 0.00592 2.11126 A10 2.06749 -0.00040 -0.00003 -0.00002 -0.00006 2.06743 A11 2.10019 0.00710 0.00005 0.02593 0.02599 2.12619 A12 2.10655 -0.00656 -0.00002 -0.02514 -0.02517 2.08138 A13 2.11992 0.00069 0.00002 0.00536 0.00537 2.12529 A14 2.04571 -0.00004 -0.00002 -0.00278 -0.00279 2.04291 A15 2.11744 -0.00063 0.00000 -0.00252 -0.00252 2.11492 A16 2.09517 -0.00009 0.00001 -0.00318 -0.00317 2.09200 A17 2.06125 0.00026 -0.00001 0.00131 0.00130 2.06255 A18 2.12676 -0.00017 0.00000 0.00187 0.00187 2.12863 A19 2.12299 -0.00035 0.00004 -0.00640 -0.00591 2.11708 A20 2.16537 -0.00255 -0.00001 -0.01062 -0.01107 2.15429 A21 1.66053 0.00961 0.00004 0.06963 0.07011 1.73064 A22 1.98115 0.00206 -0.00001 0.01296 0.01265 1.99379 A23 1.73916 -0.01109 -0.00003 -0.06064 -0.06053 1.67863 A24 2.13868 -0.00346 0.00003 -0.01052 -0.01073 2.12795 A25 2.12232 -0.00243 0.00001 -0.00443 -0.00467 2.11765 A26 1.94472 0.00141 0.00002 0.00003 -0.00023 1.94450 A27 2.22887 -0.00336 0.00008 -0.00619 -0.00611 2.22276 A28 2.12225 0.00984 0.00001 0.06722 0.06696 2.18921 A29 1.85447 0.00750 0.00008 0.04898 0.04930 1.90378 D1 0.02273 -0.00095 -0.00001 -0.00408 -0.00408 0.01865 D2 -3.13354 -0.00216 -0.00004 -0.00915 -0.00919 3.14045 D3 -3.12639 0.00032 0.00001 0.00105 0.00107 -3.12532 D4 0.00052 -0.00088 -0.00001 -0.00402 -0.00404 -0.00352 D5 -0.00765 0.00096 0.00002 0.00467 0.00469 -0.00296 D6 3.13249 0.00078 0.00001 0.00385 0.00384 3.13632 D7 3.14120 -0.00027 -0.00001 -0.00028 -0.00028 3.14092 D8 -0.00185 -0.00044 -0.00001 -0.00111 -0.00114 -0.00299 D9 -0.00446 -0.00074 -0.00002 -0.00371 -0.00377 -0.00822 D10 -3.00276 -0.00453 -0.00011 -0.01736 -0.01749 -3.02025 D11 -3.13196 0.00042 0.00000 0.00118 0.00116 -3.13080 D12 0.15292 -0.00336 -0.00009 -0.01248 -0.01256 0.14036 D13 -0.02748 0.00239 0.00006 0.01073 0.01079 -0.01669 D14 -3.02668 0.00185 0.00002 0.00677 0.00667 -3.02001 D15 2.97123 0.00533 0.00013 0.02371 0.02388 2.99511 D16 -0.02797 0.00479 0.00010 0.01974 0.01976 -0.00821 D17 -2.74632 0.00997 -0.00008 0.03676 0.03665 -2.70967 D18 -0.05301 -0.00200 0.00007 -0.00419 -0.00405 -0.05706 D19 0.54238 0.00671 -0.00017 0.02345 0.02321 0.56560 D20 -3.04749 -0.00527 -0.00001 -0.01750 -0.01749 -3.06498 D21 0.04319 -0.00244 -0.00005 -0.01035 -0.01043 0.03277 D22 -3.11483 -0.00118 -0.00004 -0.00555 -0.00559 -3.12042 D23 3.04185 -0.00074 -0.00001 -0.00204 -0.00214 3.03971 D24 -0.11617 0.00051 0.00001 0.00276 0.00269 -0.11347 D25 2.87437 0.00512 0.00012 0.02652 0.02662 2.90099 D26 -0.45583 -0.00034 0.00024 0.00009 0.00057 -0.45526 D27 1.04774 0.01219 0.00012 0.05504 0.05490 1.10264 D28 -0.12161 0.00403 0.00008 0.02028 0.02036 -0.10125 D29 2.83137 -0.00143 0.00021 -0.00616 -0.00569 2.82568 D30 -1.94825 0.01110 0.00009 0.04879 0.04864 -1.89961 D31 -0.02584 0.00076 0.00002 0.00279 0.00277 -0.02307 D32 3.11727 0.00095 0.00002 0.00364 0.00366 3.12093 D33 3.13286 -0.00055 0.00000 -0.00221 -0.00226 3.13059 D34 -0.00722 -0.00037 0.00000 -0.00136 -0.00138 -0.00859 D35 -1.02011 -0.00010 0.00013 -0.00982 -0.01063 -1.03074 D36 3.11048 0.00017 0.00009 -0.00815 -0.00731 3.10317 D37 -1.82106 0.00055 0.00000 -0.00007 -0.00041 -1.82147 D38 -1.33441 0.00088 0.00001 0.00222 0.00257 -1.33184 Item Value Threshold Converged? Maximum Force 0.012189 0.000450 NO RMS Force 0.003947 0.000300 NO Maximum Displacement 0.482608 0.001800 NO RMS Displacement 0.124302 0.001200 NO Predicted change in Energy=-4.485362D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835538 -1.132876 -0.420224 2 6 0 -1.684255 -1.569044 0.164034 3 6 0 -0.683651 -0.637610 0.666166 4 6 0 -0.941826 0.767357 0.517797 5 6 0 -2.168556 1.179461 -0.139512 6 6 0 -3.085814 0.273783 -0.578778 7 1 0 -3.592141 -1.829684 -0.783003 8 1 0 -1.482532 -2.632452 0.291328 9 1 0 -2.331890 2.251614 -0.258084 10 1 0 -4.014928 0.579750 -1.054830 11 8 0 3.436630 -0.415844 -0.203154 12 6 0 0.025173 1.737285 0.839348 13 1 0 -0.085290 2.769739 0.523906 14 1 0 0.819895 1.574419 1.566130 15 6 0 0.571341 -1.103724 1.137633 16 1 0 1.166468 -0.534530 1.860471 17 1 0 0.798700 -2.168269 1.185726 18 16 0 2.099392 -0.075037 -0.619296 19 8 0 1.431739 1.247341 -0.512164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362737 0.000000 3 C 2.460924 1.456336 0.000000 4 C 2.841990 2.476917 1.436175 0.000000 5 C 2.422925 2.807306 2.481089 1.451465 0.000000 6 C 1.437521 2.431491 2.854980 2.458206 1.361826 7 H 1.090688 2.145889 3.461278 3.932031 3.390520 8 H 2.141415 1.089831 2.181309 3.449978 3.897041 9 H 3.425598 3.898082 3.452324 2.176531 1.090986 10 H 2.174115 3.396319 3.942232 3.457210 2.146287 11 O 6.316751 5.261954 4.216825 4.592452 5.828134 12 C 4.243584 3.782857 2.484461 1.406856 2.466127 13 H 4.866790 4.638021 3.462412 2.177895 2.703536 14 H 4.963591 4.256524 2.821995 2.203183 3.463531 15 C 3.746277 2.500426 1.419348 2.484918 3.788280 16 H 4.644958 3.474873 2.204525 2.818259 4.249715 17 H 4.105947 2.750998 2.193223 3.477565 4.665636 18 S 5.050958 4.142662 3.116766 3.354343 4.474297 19 O 4.887079 4.254255 3.068612 2.631543 3.620166 6 7 8 9 10 6 C 0.000000 7 H 2.173166 0.000000 8 H 3.431297 2.499815 0.000000 9 H 2.140809 4.303577 4.987721 0.000000 10 H 1.087885 2.461303 4.306206 2.502509 0.000000 11 O 6.569547 7.192968 5.418119 6.355641 7.565862 12 C 3.719027 5.332940 4.654900 2.650403 4.609795 13 H 4.055718 5.929647 5.584805 2.434578 4.767652 14 H 4.641858 6.047512 4.962262 3.704065 5.588766 15 C 4.268299 4.642245 2.696597 4.651351 5.354889 16 H 4.968421 5.595510 3.725679 4.948675 6.048757 17 H 4.915948 4.823901 2.493879 5.605403 5.978521 18 S 5.197083 5.958115 4.494417 5.017971 6.164685 19 O 4.621747 5.897526 4.918472 3.903591 5.514195 11 12 13 14 15 11 O 0.000000 12 C 4.166631 0.000000 13 H 4.804215 1.085204 0.000000 14 H 3.733472 1.089183 1.826029 0.000000 15 C 3.237402 2.908368 3.976373 2.723571 0.000000 16 H 3.070223 2.739779 3.777764 2.157409 1.095743 17 H 3.458129 3.996457 5.059977 3.762030 1.089615 18 S 1.441364 3.116815 3.764638 3.022234 2.545572 19 O 2.623215 2.011233 2.385899 2.191036 2.998270 16 17 18 19 16 H 0.000000 17 H 1.805446 0.000000 18 S 2.689001 3.054754 0.000000 19 O 2.979065 3.866517 1.485234 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 -2.864431 -1.019727 -0.515106 2 6 0 -1.739956 -1.531335 0.060101 3 6 0 -0.707869 -0.667838 0.616953 4 6 0 -0.905240 0.752233 0.533053 5 6 0 -2.105158 1.246470 -0.117085 6 6 0 -3.053711 0.402181 -0.609012 7 1 0 -3.644745 -1.665978 -0.918924 8 1 0 -1.584453 -2.607151 0.138650 9 1 0 -2.222055 2.328978 -0.186087 10 1 0 -3.963054 0.769338 -1.079953 11 8 0 3.428898 -0.579767 -0.196078 12 6 0 0.097200 1.664101 0.911015 13 1 0 0.033992 2.714056 0.644055 14 1 0 0.875035 1.433595 1.637761 15 6 0 0.520415 -1.208391 1.079199 16 1 0 1.129457 -0.699679 1.834800 17 1 0 0.702499 -2.282684 1.078865 18 16 0 2.112505 -0.163404 -0.609940 19 8 0 1.499319 1.179496 -0.447027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0337978 0.6398864 0.5563604 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 333.6757811057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999000 -0.040671 0.010266 0.015484 Ang= -5.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492632334021E-02 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0001 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 0.006578198 -0.006725413 0.003498886 2 6 -0.003354659 -0.000410328 -0.002218841 3 6 0.046315188 -0.021630785 0.013412045 4 6 0.018892440 0.028130230 0.004388991 5 6 -0.004958540 -0.000874165 -0.002614413 6 6 0.002660755 0.007989347 0.001160569 7 1 0.000726970 -0.000181810 0.000500665 8 1 -0.000093585 0.000699768 -0.000205184 9 1 -0.000527814 -0.000387538 -0.000246237 10 1 0.000473014 0.000534014 0.000222223 11 8 -0.016233757 0.003041865 -0.002861874 12 6 -0.012805941 -0.020198697 -0.006081819 13 1 -0.000046950 -0.001691715 0.000397440 14 1 -0.003150958 -0.000524845 -0.002288569 15 6 -0.031001176 0.013267590 -0.007167307 16 1 -0.003523667 -0.002606363 -0.010551239 17 1 -0.001320368 0.007671463 -0.003854366 18 16 -0.006023210 0.012653199 0.014192254 19 8 0.007394059 -0.018755818 0.000316777 ------------------------------------------------------------------- Cartesian Forces: Max 0.046315188 RMS 0.011310241 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 0.044880818 RMS 0.011120691 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 ITU= 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85467. Iteration 1 RMS(Cart)= 0.10635447 RMS(Int)= 0.00225787 Iteration 2 RMS(Cart)= 0.00339168 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00002381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57520 -0.00507 -0.00715 0.00000 -0.00715 2.56805 R2 2.71652 0.00896 0.00933 0.00000 0.00933 2.72585 R3 2.06110 -0.00055 -0.00069 0.00000 -0.00069 2.06041 R4 2.75208 -0.00264 -0.00401 0.00000 -0.00402 2.74806 R5 2.05948 -0.00072 -0.00098 0.00000 -0.00098 2.05850 R6 2.71398 0.00265 0.01132 0.00000 0.01132 2.72530 R7 2.68218 -0.04488 -0.05001 0.00000 -0.05001 2.63217 R8 2.74287 -0.00006 0.00099 0.00000 0.00099 2.74386 R9 2.65857 -0.03794 -0.03547 0.00000 -0.03547 2.62311 R10 2.57348 -0.00425 -0.00588 0.00000 -0.00588 2.56759 R11 2.06167 -0.00028 -0.00040 0.00000 -0.00040 2.06127 R12 2.05580 -0.00035 -0.00065 0.00000 -0.00065 2.05516 R13 2.72378 -0.01661 -0.01191 0.00000 -0.01191 2.71187 R14 2.05074 -0.00172 -0.00204 0.00000 -0.00204 2.04870 R15 2.05826 -0.00725 -0.00292 0.00000 -0.00290 2.05535 R16 3.80068 -0.01666 0.01039 0.00000 0.01042 3.81110 R17 4.14046 0.00100 -0.00396 0.00000 -0.00400 4.13646 R18 2.07065 -0.01023 -0.01421 0.00000 -0.01421 2.05645 R19 2.05907 -0.00794 -0.00903 0.00000 -0.00903 2.05005 R20 2.80669 -0.02480 -0.01897 0.00000 -0.01897 2.78771 A1 2.10316 0.00242 0.00307 0.00000 0.00307 2.10623 A2 2.12255 -0.00193 -0.00184 0.00000 -0.00183 2.12071 A3 2.05748 -0.00049 -0.00125 0.00000 -0.00125 2.05622 A4 2.12184 -0.00310 -0.00372 0.00000 -0.00372 2.11812 A5 2.11620 0.00158 0.00273 0.00000 0.00273 2.11893 A6 2.04499 0.00154 0.00105 0.00000 0.00106 2.04604 A7 2.05618 0.00064 0.00221 0.00000 0.00222 2.05839 A8 2.10831 0.00505 0.00148 0.00000 0.00148 2.10979 A9 2.11126 -0.00614 -0.00506 0.00000 -0.00506 2.10619 A10 2.06743 0.00403 0.00005 0.00000 0.00005 2.06748 A11 2.12619 -0.02401 -0.02221 0.00000 -0.02222 2.10397 A12 2.08138 0.01957 0.02151 0.00000 0.02151 2.10289 A13 2.12529 -0.00546 -0.00459 0.00000 -0.00459 2.12070 A14 2.04291 0.00339 0.00239 0.00000 0.00239 2.04530 A15 2.11492 0.00206 0.00215 0.00000 0.00215 2.11708 A16 2.09200 0.00138 0.00271 0.00000 0.00271 2.09471 A17 2.06255 -0.00002 -0.00111 0.00000 -0.00111 2.06144 A18 2.12863 -0.00137 -0.00160 0.00000 -0.00160 2.12703 A19 2.11708 0.00741 0.00505 0.00000 0.00500 2.12208 A20 2.15429 -0.00048 0.00947 0.00000 0.00952 2.16381 A21 1.73064 -0.04002 -0.05992 0.00000 -0.05998 1.67066 A22 1.99379 -0.00525 -0.01081 0.00000 -0.01077 1.98302 A23 1.67863 0.02433 0.05174 0.00000 0.05172 1.73035 A24 2.12795 0.00087 0.00917 0.00000 0.00920 2.13715 A25 2.11765 -0.00028 0.00399 0.00000 0.00402 2.12167 A26 1.94450 0.00193 0.00019 0.00000 0.00023 1.94472 A27 2.22276 0.00095 0.00522 0.00000 0.00522 2.22798 A28 2.18921 -0.02975 -0.05723 0.00000 -0.05720 2.13201 A29 1.90378 -0.02022 -0.04214 0.00000 -0.04217 1.86161 D1 0.01865 0.00147 0.00349 0.00000 0.00349 0.02213 D2 3.14045 0.00260 0.00786 0.00000 0.00786 -3.13488 D3 -3.12532 -0.00013 -0.00092 0.00000 -0.00092 -3.12624 D4 -0.00352 0.00100 0.00345 0.00000 0.00345 -0.00007 D5 -0.00296 -0.00103 -0.00401 0.00000 -0.00401 -0.00696 D6 3.13632 -0.00137 -0.00328 0.00000 -0.00328 3.13305 D7 3.14092 0.00051 0.00024 0.00000 0.00024 3.14116 D8 -0.00299 0.00018 0.00097 0.00000 0.00097 -0.00201 D9 -0.00822 0.00069 0.00322 0.00000 0.00322 -0.00500 D10 -3.02025 0.00505 0.01495 0.00000 0.01495 -3.00530 D11 -3.13080 -0.00041 -0.00099 0.00000 -0.00099 -3.13179 D12 0.14036 0.00395 0.01073 0.00000 0.01073 0.15109 D13 -0.01669 -0.00322 -0.00922 0.00000 -0.00922 -0.02591 D14 -3.02001 -0.00139 -0.00570 0.00000 -0.00569 -3.02570 D15 2.99511 -0.00671 -0.02041 0.00000 -0.02041 2.97470 D16 -0.00821 -0.00489 -0.01689 0.00000 -0.01688 -0.02509 D17 -2.70967 -0.00609 -0.03132 0.00000 -0.03132 -2.74099 D18 -0.05706 0.00064 0.00346 0.00000 0.00346 -0.05360 D19 0.56560 -0.00213 -0.01984 0.00000 -0.01983 0.54576 D20 -3.06498 0.00460 0.01495 0.00000 0.01494 -3.05004 D21 0.03277 0.00367 0.00891 0.00000 0.00891 0.04168 D22 -3.12042 0.00248 0.00478 0.00000 0.00478 -3.11564 D23 3.03971 -0.00161 0.00183 0.00000 0.00184 3.04155 D24 -0.11347 -0.00280 -0.00230 0.00000 -0.00229 -0.11577 D25 2.90099 -0.01124 -0.02275 0.00000 -0.02275 2.87824 D26 -0.45526 -0.00190 -0.00049 0.00000 -0.00052 -0.45578 D27 1.10264 -0.01647 -0.04692 0.00000 -0.04689 1.05575 D28 -0.10125 -0.00817 -0.01740 0.00000 -0.01741 -0.11866 D29 2.82568 0.00117 0.00486 0.00000 0.00483 2.83051 D30 -1.89961 -0.01340 -0.04157 0.00000 -0.04154 -1.94115 D31 -0.02307 -0.00153 -0.00237 0.00000 -0.00236 -0.02543 D32 3.12093 -0.00119 -0.00312 0.00000 -0.00312 3.11781 D33 3.13059 -0.00030 0.00194 0.00000 0.00194 3.13254 D34 -0.00859 0.00005 0.00118 0.00000 0.00118 -0.00741 D35 -1.03074 0.01183 0.00909 0.00000 0.00920 -1.02154 D36 3.10317 0.00711 0.00625 0.00000 0.00616 3.10933 D37 -1.82147 0.00334 0.00035 0.00000 0.00040 -1.82108 D38 -1.33184 0.00154 -0.00220 0.00000 -0.00224 -1.33408 Item Value Threshold Converged? Maximum Force 0.044881 0.000450 NO RMS Force 0.011121 0.000300 NO Maximum Displacement 0.415430 0.001800 NO RMS Displacement 0.106270 0.001200 NO Predicted change in Energy=-2.749985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784184 -1.135115 -0.424957 2 6 0 -1.619443 -1.550480 0.138607 3 6 0 -0.640717 -0.599697 0.641437 4 6 0 -0.939395 0.805884 0.519074 5 6 0 -2.180304 1.195932 -0.126129 6 6 0 -3.073146 0.271045 -0.566033 7 1 0 -3.525950 -1.846026 -0.789919 8 1 0 -1.386382 -2.609197 0.245385 9 1 0 -2.373676 2.264407 -0.229846 10 1 0 -4.014147 0.556754 -1.030398 11 8 0 3.221409 -0.635680 -0.067486 12 6 0 0.010879 1.760815 0.853547 13 1 0 -0.093236 2.796263 0.549685 14 1 0 0.813817 1.595035 1.568237 15 6 0 0.615074 -1.024790 1.068531 16 1 0 1.220993 -0.448417 1.764871 17 1 0 0.883217 -2.075823 1.085895 18 16 0 1.927899 -0.204462 -0.515015 19 8 0 1.380208 1.165232 -0.501990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358953 0.000000 3 C 2.453226 1.454212 0.000000 4 C 2.839351 2.481868 1.442164 0.000000 5 C 2.426468 2.815569 2.486718 1.451991 0.000000 6 C 1.442459 2.434691 2.851822 2.452836 1.358713 7 H 1.090324 2.141092 3.453503 3.928912 3.391885 8 H 2.139188 1.089312 2.179670 3.455065 3.904784 9 H 3.429772 3.906147 3.459100 2.178378 1.090775 10 H 2.177565 3.397295 3.938584 3.452105 2.142250 11 O 6.036917 4.930840 3.926816 4.442348 5.704099 12 C 4.222956 3.759490 2.457963 1.388087 2.465793 13 H 4.862804 4.625199 3.441031 2.162992 2.715444 14 H 4.936816 4.225974 2.791321 2.190264 3.463368 15 C 3.714517 2.476727 1.392884 2.463665 3.764699 16 H 4.616096 3.453600 2.179668 2.791516 4.224758 17 H 4.076449 2.727022 2.167687 3.456506 4.643118 18 S 4.803952 3.850016 2.844535 3.211155 4.357714 19 O 4.758118 4.096750 2.916597 2.559739 3.580427 6 7 8 9 10 6 C 0.000000 7 H 2.176498 0.000000 8 H 3.435020 2.496404 0.000000 9 H 2.139106 4.305470 4.995259 0.000000 10 H 1.087542 2.463639 4.307669 2.499622 0.000000 11 O 6.379038 6.893018 5.022390 6.304113 7.396105 12 C 3.707537 5.312196 4.628088 2.667104 4.604329 13 H 4.062194 5.926964 5.566311 2.467984 4.783891 14 H 4.627801 6.019582 4.926091 3.720386 5.580338 15 C 4.237211 4.612628 2.682115 4.630035 5.323202 16 H 4.938661 5.568997 3.711632 4.925440 6.019185 17 H 4.887685 4.797107 2.478311 5.583558 5.949230 18 S 5.023860 5.702172 4.164783 4.967915 6.012735 19 O 4.542690 5.763762 4.739082 3.920955 5.454221 11 12 13 14 15 11 O 0.000000 12 C 4.110839 0.000000 13 H 4.811029 1.084124 0.000000 14 H 3.667175 1.087646 1.817454 0.000000 15 C 2.869655 2.858473 3.920631 2.674451 0.000000 16 H 2.719240 2.678730 3.705648 2.092882 1.088225 17 H 2.978496 3.941414 4.997819 3.703061 1.084837 18 S 1.435061 3.067612 3.771329 2.969731 2.214512 19 O 2.611915 2.016745 2.436661 2.188919 2.801457 16 17 18 19 16 H 0.000000 17 H 1.795424 0.000000 18 S 2.399398 2.675120 0.000000 19 O 2.787091 3.643187 1.475194 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 -2.734466 -1.145977 -0.409007 2 6 0 -1.559276 -1.551797 0.139619 3 6 0 -0.577564 -0.592830 0.620614 4 6 0 -0.884823 0.810414 0.492806 5 6 0 -2.137296 1.189972 -0.136101 6 6 0 -3.032299 0.257757 -0.555679 7 1 0 -3.478295 -1.862974 -0.757492 8 1 0 -1.319530 -2.608611 0.250374 9 1 0 -2.337358 2.256753 -0.244472 10 1 0 -3.981641 0.535691 -1.007618 11 8 0 3.273417 -0.615800 -0.147047 12 6 0 0.065850 1.772181 0.805874 13 1 0 -0.047863 2.804911 0.496257 14 1 0 0.880393 1.615329 1.509359 15 6 0 0.686629 -1.008935 1.031466 16 1 0 1.300333 -0.424719 1.714322 17 1 0 0.960050 -2.058545 1.052228 18 16 0 1.971169 -0.193895 -0.577798 19 8 0 1.417168 1.173272 -0.566171 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0795670 0.6941146 0.5917000 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 338.2788190726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005436 0.001523 0.002214 Ang= -0.69 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999252 0.035241 -0.008752 -0.013265 Ang= 4.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.431728775112E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005915 0.000818372 -0.000285640 2 6 0.001416739 0.000171996 0.001504024 3 6 0.003048031 -0.003152884 0.001462591 4 6 0.000114619 0.002820000 0.000611842 5 6 0.000119089 0.000649171 0.000955228 6 6 0.000177542 -0.000746456 0.000378485 7 1 0.000183685 -0.000153253 0.000176606 8 1 -0.000247060 0.000082718 -0.000024763 9 1 -0.000227031 -0.000151322 -0.000259652 10 1 0.000121447 0.000265100 -0.000078886 11 8 -0.001350003 0.000963530 0.001023348 12 6 0.009722293 -0.005279831 -0.009617857 13 1 -0.000004016 -0.000099853 -0.000211498 14 1 -0.002563193 0.000144020 0.000495996 15 6 0.004550100 0.002019789 -0.008337466 16 1 -0.003824483 -0.001598035 0.005479166 17 1 -0.002275456 -0.000029895 0.001566800 18 16 -0.001907070 -0.000767736 -0.002341928 19 8 -0.007049319 0.004044571 0.007503604 ------------------------------------------------------------------- Cartesian Forces: Max 0.009722293 RMS 0.003089373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013071222 RMS 0.002274865 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 12 ITU= 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.01414 0.01649 0.01676 0.01841 Eigenvalues --- 0.01988 0.02020 0.02084 0.02178 0.02385 Eigenvalues --- 0.02474 0.02935 0.03397 0.04568 0.05920 Eigenvalues --- 0.06812 0.12039 0.15147 0.15745 0.15869 Eigenvalues --- 0.15998 0.16000 0.16000 0.16020 0.17801 Eigenvalues --- 0.20947 0.21998 0.22384 0.23962 0.24583 Eigenvalues --- 0.25503 0.30044 0.33678 0.34739 0.34794 Eigenvalues --- 0.34901 0.35084 0.35302 0.35526 0.35601 Eigenvalues --- 0.35662 0.36982 0.38837 0.46223 0.51449 Eigenvalues --- 0.51637 0.53340 0.79373 1.05770 1.41362 Eigenvalues --- 48.13579 RFO step: Lambda=-1.33330780D-03 EMin= 8.32239828D-04 Quartic linear search produced a step of -0.01972. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.08576183 RMS(Int)= 0.00438625 Iteration 2 RMS(Cart)= 0.00611299 RMS(Int)= 0.00048597 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00048580 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00048580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56805 0.00027 -0.00002 0.00028 0.00025 2.56830 R2 2.72585 -0.00015 0.00003 0.00083 0.00085 2.72670 R3 2.06041 -0.00008 0.00000 0.00009 0.00008 2.06050 R4 2.74806 -0.00167 -0.00001 0.00242 0.00241 2.75047 R5 2.05850 -0.00014 0.00000 -0.00002 -0.00003 2.05847 R6 2.72530 0.00266 0.00004 0.00383 0.00387 2.72917 R7 2.63217 -0.00191 -0.00017 0.00181 0.00164 2.63381 R8 2.74386 -0.00076 0.00000 0.00209 0.00209 2.74596 R9 2.62311 -0.00360 -0.00012 -0.00220 -0.00232 2.62078 R10 2.56759 -0.00029 -0.00002 -0.00023 -0.00025 2.56734 R11 2.06127 -0.00008 0.00000 -0.00010 -0.00010 2.06117 R12 2.05516 0.00000 0.00000 0.00012 0.00012 2.05527 R13 2.71187 -0.00119 -0.00004 0.00029 0.00025 2.71212 R14 2.04870 -0.00004 -0.00001 0.00017 0.00016 2.04886 R15 2.05535 -0.00242 -0.00001 0.00111 0.00196 2.05732 R16 3.81110 -0.01307 0.00003 0.03259 0.03246 3.84356 R17 4.13646 0.00103 -0.00001 -0.01052 -0.01080 4.12565 R18 2.05645 0.00053 -0.00005 0.00071 0.00066 2.05711 R19 2.05005 -0.00051 -0.00003 -0.00060 -0.00063 2.04942 R20 2.78771 -0.00138 -0.00006 -0.00170 -0.00176 2.78595 A1 2.10623 0.00068 0.00001 0.00116 0.00115 2.10738 A2 2.12071 -0.00062 -0.00001 -0.00050 -0.00050 2.12021 A3 2.05622 -0.00006 0.00000 -0.00063 -0.00063 2.05559 A4 2.11812 0.00002 -0.00001 -0.00063 -0.00067 2.11745 A5 2.11893 -0.00023 0.00001 -0.00058 -0.00057 2.11836 A6 2.04604 0.00021 0.00000 0.00110 0.00110 2.04715 A7 2.05839 -0.00102 0.00001 -0.00114 -0.00119 2.05721 A8 2.10979 -0.00117 0.00000 0.00301 0.00298 2.11277 A9 2.10619 0.00233 -0.00002 0.00033 0.00027 2.10646 A10 2.06748 0.00111 0.00000 0.00123 0.00119 2.06868 A11 2.10397 -0.00224 -0.00007 -0.00001 -0.00011 2.10386 A12 2.10289 0.00106 0.00007 -0.00294 -0.00289 2.10000 A13 2.12070 -0.00093 -0.00002 -0.00113 -0.00122 2.11948 A14 2.04530 0.00081 0.00001 0.00118 0.00112 2.04642 A15 2.11708 0.00012 0.00001 0.00026 0.00020 2.11727 A16 2.09471 0.00016 0.00001 0.00096 0.00096 2.09567 A17 2.06144 0.00020 0.00000 -0.00072 -0.00071 2.06073 A18 2.12703 -0.00036 -0.00001 -0.00025 -0.00025 2.12679 A19 2.12208 0.00227 0.00002 0.00837 0.00834 2.13041 A20 2.16381 -0.00193 0.00003 -0.00640 -0.00658 2.15723 A21 1.67066 -0.00654 -0.00020 0.00784 0.00771 1.67838 A22 1.98302 -0.00046 -0.00004 0.00167 0.00167 1.98469 A23 1.73035 0.00043 0.00017 -0.00963 -0.00948 1.72087 A24 2.13715 -0.00259 0.00003 0.00316 0.00274 2.13989 A25 2.12167 -0.00189 0.00001 0.01029 0.00986 2.13153 A26 1.94472 0.00134 0.00000 0.00731 0.00682 1.95155 A27 2.22798 -0.00233 0.00002 0.00192 0.00194 2.22992 A28 2.13201 -0.00275 -0.00019 -0.01375 -0.01526 2.11676 A29 1.86161 -0.00122 -0.00014 0.05446 0.05638 1.91799 D1 0.02213 -0.00020 0.00001 0.01121 0.01122 0.03335 D2 -3.13488 -0.00071 0.00003 0.00287 0.00291 -3.13197 D3 -3.12624 0.00019 0.00000 0.01694 0.01693 -3.10931 D4 -0.00007 -0.00032 0.00001 0.00860 0.00861 0.00855 D5 -0.00696 0.00037 -0.00001 -0.01213 -0.01215 -0.01912 D6 3.13305 0.00008 -0.00001 -0.01218 -0.01219 3.12085 D7 3.14116 0.00000 0.00000 -0.01765 -0.01765 3.12351 D8 -0.00201 -0.00029 0.00000 -0.01770 -0.01770 -0.01971 D9 -0.00500 -0.00032 0.00001 -0.01464 -0.01462 -0.01962 D10 -3.00530 -0.00158 0.00005 -0.03223 -0.03217 -3.03748 D11 -3.13179 0.00017 0.00000 -0.00663 -0.00662 -3.13841 D12 0.15109 -0.00109 0.00004 -0.02421 -0.02417 0.12692 D13 -0.02591 0.00064 -0.00003 0.01837 0.01835 -0.00756 D14 -3.02570 0.00112 -0.00002 0.03231 0.03232 -2.99338 D15 2.97470 0.00161 -0.00007 0.03614 0.03606 3.01076 D16 -0.02509 0.00208 -0.00006 0.05009 0.05003 0.02495 D17 -2.74099 0.00646 -0.00011 -0.03051 -0.03068 -2.77167 D18 -0.05360 -0.00168 0.00001 0.02745 0.02755 -0.02606 D19 0.54576 0.00544 -0.00007 -0.04847 -0.04861 0.49715 D20 -3.05004 -0.00270 0.00005 0.00950 0.00961 -3.04043 D21 0.04168 -0.00050 0.00003 -0.02015 -0.02012 0.02156 D22 -3.11564 0.00005 0.00002 0.00175 0.00176 -3.11388 D23 3.04155 -0.00126 0.00001 -0.03384 -0.03383 3.00773 D24 -0.11577 -0.00071 -0.00001 -0.01194 -0.01195 -0.12771 D25 2.87824 -0.00035 -0.00008 -0.00029 -0.00035 2.87789 D26 -0.45578 -0.00121 0.00000 0.02426 0.02431 -0.43146 D27 1.05575 0.00286 -0.00016 0.00393 0.00372 1.05947 D28 -0.11866 0.00014 -0.00006 0.01360 0.01353 -0.10512 D29 2.83051 -0.00072 0.00002 0.03814 0.03820 2.86871 D30 -1.94115 0.00335 -0.00014 0.01781 0.01761 -1.92354 D31 -0.02543 0.00000 -0.00001 0.01665 0.01663 -0.00880 D32 3.11781 0.00030 -0.00001 0.01670 0.01668 3.13448 D33 3.13254 -0.00058 0.00001 -0.00615 -0.00614 3.12639 D34 -0.00741 -0.00028 0.00000 -0.00611 -0.00610 -0.01351 D35 -1.02154 0.00367 0.00003 0.17684 0.17670 -0.84485 D36 3.10933 0.00291 0.00002 0.16830 0.16823 -3.00562 D37 -1.82108 0.00135 0.00000 -0.00945 -0.00691 -1.82799 D38 -1.33408 0.00141 -0.00001 0.04111 0.03856 -1.29552 Item Value Threshold Converged? Maximum Force 0.013071 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.411127 0.001800 NO RMS Displacement 0.087364 0.001200 NO Predicted change in Energy=-4.822135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.733136 -1.141372 -0.452186 2 6 0 -1.572655 -1.547418 0.127058 3 6 0 -0.620737 -0.588189 0.667591 4 6 0 -0.935578 0.816180 0.547703 5 6 0 -2.173988 1.195966 -0.110780 6 6 0 -3.039095 0.262373 -0.585889 7 1 0 -3.461717 -1.858594 -0.831221 8 1 0 -1.327281 -2.604165 0.225277 9 1 0 -2.378307 2.262442 -0.213531 10 1 0 -3.970863 0.538863 -1.073992 11 8 0 3.003850 -0.824400 -0.191764 12 6 0 0.003921 1.780086 0.881774 13 1 0 -0.104098 2.816854 0.583520 14 1 0 0.821243 1.608258 1.580126 15 6 0 0.620758 -1.000379 1.148568 16 1 0 1.206906 -0.404569 1.846021 17 1 0 0.916585 -2.043668 1.162168 18 16 0 1.791486 -0.199409 -0.638236 19 8 0 1.395621 1.212818 -0.488711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359085 0.000000 3 C 2.454006 1.455488 0.000000 4 C 2.839543 2.483828 1.444212 0.000000 5 C 2.427418 2.818568 2.490313 1.453099 0.000000 6 C 1.442910 2.435997 2.853616 2.452859 1.358578 7 H 1.090369 2.140954 3.454205 3.929024 3.392288 8 H 2.138959 1.089298 2.181515 3.457766 3.907793 9 H 3.430570 3.908978 3.462878 2.180050 1.090722 10 H 2.177568 3.398013 3.940393 3.452499 2.142037 11 O 5.751635 4.644222 3.732548 4.330982 5.558637 12 C 4.219698 3.758652 2.458617 1.386858 2.463665 13 H 4.863341 4.627298 3.445040 2.166873 2.719150 14 H 4.931974 4.219057 2.781439 2.186253 3.464182 15 C 3.718992 2.480685 1.393754 2.466396 3.771007 16 H 4.620451 3.462209 2.182359 2.786771 4.221519 17 H 4.091544 2.741173 2.174025 3.462196 4.654811 18 S 4.625377 3.704085 2.770406 3.142411 4.236775 19 O 4.752913 4.099846 2.940469 2.581853 3.589600 6 7 8 9 10 6 C 0.000000 7 H 2.176534 0.000000 8 H 3.435890 2.495572 0.000000 9 H 2.139057 4.305607 4.998107 0.000000 10 H 1.087604 2.462919 4.307580 2.499470 0.000000 11 O 6.152528 6.578907 4.701084 6.204569 7.161245 12 C 3.703705 5.308954 4.628687 2.665965 4.600496 13 H 4.062893 5.927471 5.568839 2.472790 4.784189 14 H 4.626579 6.014765 4.918971 3.725894 5.581418 15 C 4.242336 4.617651 2.686904 4.636346 5.328417 16 H 4.938372 5.574751 3.726545 4.920209 6.018789 17 H 4.901115 4.814288 2.495366 5.593875 5.962971 18 S 4.852885 5.512375 4.031776 4.860890 5.825769 19 O 4.536463 5.757137 4.742714 3.926827 5.440213 11 12 13 14 15 11 O 0.000000 12 C 4.115265 0.000000 13 H 4.849654 1.084210 0.000000 14 H 3.717687 1.088685 1.819391 0.000000 15 C 2.739815 2.860533 3.926317 2.651683 0.000000 16 H 2.749152 2.673885 3.700028 2.066617 1.088576 17 H 2.770636 3.941151 5.000130 3.677002 1.084505 18 S 1.435193 3.069888 3.766134 3.021615 2.281409 19 O 2.612438 2.033925 2.443720 2.183202 2.859954 16 17 18 19 16 H 0.000000 17 H 1.799608 0.000000 18 S 2.560344 2.721801 0.000000 19 O 2.846494 3.682333 1.474263 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 -2.631043 -1.194783 -0.414620 2 6 0 -1.461792 -1.557638 0.175550 3 6 0 -0.527114 -0.561696 0.678461 4 6 0 -0.868866 0.831225 0.508975 5 6 0 -2.115704 1.163511 -0.159214 6 6 0 -2.963932 0.197186 -0.597917 7 1 0 -3.346675 -1.938868 -0.765494 8 1 0 -1.196153 -2.605323 0.311062 9 1 0 -2.340491 2.221529 -0.299723 10 1 0 -3.901849 0.438209 -1.092993 11 8 0 3.099431 -0.760100 -0.182192 12 6 0 0.052857 1.824160 0.805426 13 1 0 -0.075507 2.847268 0.470338 14 1 0 0.874817 1.693128 1.507173 15 6 0 0.723039 -0.932702 1.170419 16 1 0 1.299266 -0.301141 1.844283 17 1 0 1.038682 -1.969036 1.220737 18 16 0 1.874432 -0.174674 -0.647414 19 8 0 1.452108 1.234281 -0.547714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545640 0.7313046 0.6207218 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 339.2691676695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011376 -0.002495 -0.002320 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.161354971493E-02 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 1.0000 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 0.001740058 -0.000831038 0.000607929 2 6 -0.000810792 0.000169268 0.000577940 3 6 0.009406554 -0.007646455 0.008606602 4 6 0.002630339 0.009291626 0.001043160 5 6 -0.000412949 -0.000612723 -0.001527864 6 6 0.000263591 0.001385924 0.001002711 7 1 0.000338272 -0.000161319 -0.000183527 8 1 -0.000110833 0.000158915 0.000136134 9 1 -0.000375817 -0.000180696 0.000327141 10 1 0.000002906 0.000227507 0.000224742 11 8 0.002408951 0.002385347 -0.004208813 12 6 0.003564240 -0.006938379 -0.005543932 13 1 -0.000376041 -0.000564596 0.000011292 14 1 -0.002172638 0.000419237 0.000102234 15 6 -0.011117392 0.004128713 -0.011930209 16 1 -0.001516798 -0.001500479 -0.001017276 17 1 -0.001853185 0.000736923 0.001547614 18 16 0.002546380 0.001722557 0.008997502 19 8 -0.004154844 -0.002190331 0.001226621 ------------------------------------------------------------------- Cartesian Forces: Max 0.011930209 RMS 0.003888853 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 0.017833974 RMS 0.004218897 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 13 12 DE= 2.70D-03 DEPred=-4.82D-04 R=-5.61D+00 Trust test=-5.61D+00 RLast= 2.89D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93235. Iteration 1 RMS(Cart)= 0.08098572 RMS(Int)= 0.00382044 Iteration 2 RMS(Cart)= 0.00515568 RMS(Int)= 0.00003183 Iteration 3 RMS(Cart)= 0.00002535 RMS(Int)= 0.00003061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56830 -0.00265 -0.00023 0.00000 -0.00023 2.56807 R2 2.72670 -0.00016 -0.00080 0.00000 -0.00080 2.72591 R3 2.06050 -0.00006 -0.00008 0.00000 -0.00008 2.06042 R4 2.75047 -0.00096 -0.00225 0.00000 -0.00225 2.74822 R5 2.05847 -0.00017 0.00003 0.00000 0.00003 2.05850 R6 2.72917 0.00399 -0.00361 0.00000 -0.00361 2.72556 R7 2.63381 -0.01783 -0.00153 0.00000 -0.00153 2.63228 R8 2.74596 0.00102 -0.00195 0.00000 -0.00195 2.74401 R9 2.62078 -0.00222 0.00217 0.00000 0.00217 2.62295 R10 2.56734 -0.00149 0.00024 0.00000 0.00024 2.56758 R11 2.06117 -0.00014 0.00009 0.00000 0.00009 2.06126 R12 2.05527 -0.00005 -0.00011 0.00000 -0.00011 2.05516 R13 2.71212 -0.00031 -0.00023 0.00000 -0.00023 2.71189 R14 2.04886 -0.00051 -0.00015 0.00000 -0.00015 2.04871 R15 2.05732 0.00210 -0.00183 0.00000 -0.00188 2.05543 R16 3.84356 0.00026 -0.03027 0.00000 -0.03026 3.81330 R17 4.12565 -0.00587 0.01007 0.00000 0.01009 4.13575 R18 2.05711 -0.00229 -0.00062 0.00000 -0.00062 2.05649 R19 2.04942 -0.00120 0.00059 0.00000 0.00059 2.05000 R20 2.78595 -0.00309 0.00164 0.00000 0.00164 2.78759 A1 2.10738 -0.00028 -0.00107 0.00000 -0.00107 2.10631 A2 2.12021 -0.00014 0.00046 0.00000 0.00046 2.12068 A3 2.05559 0.00042 0.00059 0.00000 0.00059 2.05618 A4 2.11745 0.00050 0.00062 0.00000 0.00062 2.11807 A5 2.11836 -0.00023 0.00053 0.00000 0.00053 2.11889 A6 2.04715 -0.00026 -0.00103 0.00000 -0.00103 2.04612 A7 2.05721 0.00149 0.00111 0.00000 0.00111 2.05831 A8 2.11277 -0.00486 -0.00278 0.00000 -0.00277 2.11000 A9 2.10646 0.00323 -0.00025 0.00000 -0.00025 2.10622 A10 2.06868 -0.00402 -0.00111 0.00000 -0.00111 2.06756 A11 2.10386 0.01142 0.00010 0.00000 0.00010 2.10396 A12 2.10000 -0.00724 0.00270 0.00000 0.00270 2.10270 A13 2.11948 0.00196 0.00114 0.00000 0.00114 2.12062 A14 2.04642 -0.00077 -0.00104 0.00000 -0.00104 2.04538 A15 2.11727 -0.00119 -0.00018 0.00000 -0.00018 2.11709 A16 2.09567 0.00035 -0.00089 0.00000 -0.00089 2.09478 A17 2.06073 0.00008 0.00066 0.00000 0.00066 2.06139 A18 2.12679 -0.00043 0.00023 0.00000 0.00023 2.12702 A19 2.13041 -0.00753 -0.00777 0.00000 -0.00777 2.12264 A20 2.15723 0.00291 0.00614 0.00000 0.00614 2.16338 A21 1.67838 0.01410 -0.00719 0.00000 -0.00719 1.67118 A22 1.98469 0.00368 -0.00156 0.00000 -0.00156 1.98314 A23 1.72087 -0.00462 0.00884 0.00000 0.00884 1.72971 A24 2.13989 0.00026 -0.00255 0.00000 -0.00252 2.13736 A25 2.13153 -0.00138 -0.00919 0.00000 -0.00916 2.12237 A26 1.95155 0.00034 -0.00636 0.00000 -0.00633 1.94521 A27 2.22992 -0.00350 -0.00181 0.00000 -0.00181 2.22811 A28 2.11676 0.01018 0.01422 0.00000 0.01432 2.13107 A29 1.91799 0.00258 -0.05257 0.00000 -0.05270 1.86529 D1 0.03335 -0.00019 -0.01046 0.00000 -0.01046 0.02289 D2 -3.13197 0.00048 -0.00271 0.00000 -0.00271 -3.13468 D3 -3.10931 -0.00039 -0.01578 0.00000 -0.01578 -3.12509 D4 0.00855 0.00028 -0.00803 0.00000 -0.00803 0.00052 D5 -0.01912 -0.00016 0.01133 0.00000 0.01133 -0.00779 D6 3.12085 0.00022 0.01137 0.00000 0.01137 3.13222 D7 3.12351 0.00004 0.01646 0.00000 0.01646 3.13997 D8 -0.01971 0.00042 0.01650 0.00000 0.01650 -0.00321 D9 -0.01962 0.00066 0.01363 0.00000 0.01363 -0.00599 D10 -3.03748 0.00171 0.03000 0.00000 0.03000 -3.00748 D11 -3.13841 0.00002 0.00617 0.00000 0.00617 -3.13224 D12 0.12692 0.00107 0.02254 0.00000 0.02254 0.14945 D13 -0.00756 -0.00078 -0.01711 0.00000 -0.01711 -0.02467 D14 -2.99338 -0.00129 -0.03013 0.00000 -0.03013 -3.02351 D15 3.01076 -0.00243 -0.03362 0.00000 -0.03362 2.97714 D16 0.02495 -0.00293 -0.04665 0.00000 -0.04665 -0.02170 D17 -2.77167 -0.00006 0.02860 0.00000 0.02861 -2.74306 D18 -0.02606 -0.00245 -0.02568 0.00000 -0.02569 -0.05174 D19 0.49715 0.00117 0.04533 0.00000 0.04533 0.54248 D20 -3.04043 -0.00123 -0.00896 0.00000 -0.00897 -3.04939 D21 0.02156 0.00047 0.01876 0.00000 0.01876 0.04032 D22 -3.11388 -0.00061 -0.00164 0.00000 -0.00164 -3.11552 D23 3.00773 0.00270 0.03154 0.00000 0.03154 3.03927 D24 -0.12771 0.00162 0.01114 0.00000 0.01114 -0.11658 D25 2.87789 0.00175 0.00033 0.00000 0.00033 2.87822 D26 -0.43146 -0.00519 -0.02267 0.00000 -0.02267 -0.45414 D27 1.05947 -0.00012 -0.00347 0.00000 -0.00347 1.05600 D28 -0.10512 0.00090 -0.01262 0.00000 -0.01262 -0.11774 D29 2.86871 -0.00604 -0.03561 0.00000 -0.03562 2.83309 D30 -1.92354 -0.00097 -0.01642 0.00000 -0.01641 -1.93996 D31 -0.00880 -0.00003 -0.01551 0.00000 -0.01551 -0.02430 D32 3.13448 -0.00043 -0.01555 0.00000 -0.01555 3.11893 D33 3.12639 0.00110 0.00573 0.00000 0.00573 3.13212 D34 -0.01351 0.00070 0.00569 0.00000 0.00569 -0.00783 D35 -0.84485 -0.01466 -0.16474 0.00000 -0.16474 -1.00958 D36 -3.00562 -0.00936 -0.15685 0.00000 -0.15686 3.12071 D37 -1.82799 -0.00543 0.00644 0.00000 0.00629 -1.82170 D38 -1.29552 -0.00580 -0.03596 0.00000 -0.03580 -1.33131 Item Value Threshold Converged? Maximum Force 0.017834 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.384808 0.001800 NO RMS Displacement 0.081546 0.001200 NO Predicted change in Energy=-3.093091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780803 -1.135551 -0.426800 2 6 0 -1.616272 -1.550240 0.137715 3 6 0 -0.639341 -0.598823 0.643082 4 6 0 -0.939206 0.806670 0.520987 5 6 0 -2.180027 1.195982 -0.124996 6 6 0 -3.071007 0.270445 -0.567275 7 1 0 -3.521672 -1.846921 -0.792695 8 1 0 -1.382314 -2.608824 0.243838 9 1 0 -2.374215 2.264319 -0.228575 10 1 0 -4.011463 0.555480 -1.033166 11 8 0 3.207482 -0.649220 -0.075030 12 6 0 0.010309 1.762252 0.855411 13 1 0 -0.094152 2.797802 0.551994 14 1 0 0.814265 1.596066 1.568925 15 6 0 0.615627 -1.022958 1.073725 16 1 0 1.220222 -0.445240 1.770138 17 1 0 0.885728 -2.073472 1.090720 18 16 0 1.918665 -0.204801 -0.523211 19 8 0 1.381092 1.168715 -0.501291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358962 0.000000 3 C 2.453280 1.454298 0.000000 4 C 2.839367 2.482003 1.442303 0.000000 5 C 2.426533 2.815772 2.486962 1.452066 0.000000 6 C 1.442489 2.434781 2.851945 2.452840 1.358704 7 H 1.090327 2.141082 3.453554 3.928923 3.391916 8 H 2.139173 1.089311 2.179795 3.455251 3.904988 9 H 3.429829 3.906342 3.459358 2.178494 1.090771 10 H 2.177565 3.397346 3.938708 3.452137 2.142235 11 O 6.018291 4.911792 3.913601 4.435074 5.694956 12 C 4.222752 3.759449 2.458009 1.388004 2.465651 13 H 4.862859 4.625358 3.441306 2.163257 2.715698 14 H 4.936514 4.225531 2.790645 2.189973 3.463412 15 C 3.714834 2.476997 1.392943 2.463851 3.765144 16 H 4.616413 3.454204 2.179867 2.791198 4.224552 17 H 4.077501 2.728001 2.168134 3.456906 4.643937 18 S 4.791721 3.839636 2.838818 3.206377 4.349718 19 O 4.757790 4.096979 2.918207 2.561233 3.581049 6 7 8 9 10 6 C 0.000000 7 H 2.176500 0.000000 8 H 3.435080 2.496347 0.000000 9 H 2.139105 4.305483 4.995455 0.000000 10 H 1.087546 2.463586 4.307666 2.499615 0.000000 11 O 6.364551 6.872485 5.000795 6.298225 7.381225 12 C 3.707295 5.311994 4.628145 2.667031 4.604093 13 H 4.062260 5.927017 5.566500 2.468315 4.783937 14 H 4.627738 6.019283 4.925639 3.720750 5.580443 15 C 4.237575 4.612991 2.682434 4.630479 5.323572 16 H 4.938659 5.569415 3.712665 4.925094 6.019176 17 H 4.888624 4.798307 2.479481 5.584281 5.950189 18 S 5.012446 5.689152 4.155015 4.961067 6.000374 19 O 4.542293 5.763339 4.739349 3.921359 5.453310 11 12 13 14 15 11 O 0.000000 12 C 4.111305 0.000000 13 H 4.814136 1.084130 0.000000 14 H 3.670339 1.087688 1.817564 0.000000 15 C 2.859551 2.858577 3.920994 2.672820 0.000000 16 H 2.719459 2.678365 3.705236 2.090985 1.088248 17 H 2.962771 3.941384 4.997969 3.701256 1.084815 18 S 1.435070 3.067852 3.771355 2.973190 2.217542 19 O 2.611951 2.017912 2.437146 2.188542 2.805359 16 17 18 19 16 H 0.000000 17 H 1.795727 0.000000 18 S 2.409374 2.676502 0.000000 19 O 2.791079 3.645773 1.475131 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 -2.727440 -1.149647 -0.409488 2 6 0 -1.552430 -1.552416 0.141790 3 6 0 -0.573963 -0.590786 0.624338 4 6 0 -0.883900 0.811774 0.493945 5 6 0 -2.136216 1.187984 -0.137455 6 6 0 -3.027984 0.253305 -0.558406 7 1 0 -3.469283 -1.868605 -0.758173 8 1 0 -1.310684 -2.608615 0.254044 9 1 0 -2.338219 2.254189 -0.247830 10 1 0 -3.976750 0.528626 -1.013155 11 8 0 3.262312 -0.625382 -0.149012 12 6 0 0.064661 1.775855 0.805935 13 1 0 -0.050320 2.807977 0.494745 14 1 0 0.879816 1.620836 1.509182 15 6 0 0.689593 -1.003693 1.040538 16 1 0 1.300749 -0.416164 1.722873 17 1 0 0.966142 -2.052424 1.063080 18 16 0 1.964536 -0.192547 -0.582439 19 8 0 1.419193 1.177968 -0.565103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0710767 0.6965457 0.5935719 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 338.3480555168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000762 -0.000164 -0.000221 Ang= 0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.010606 0.002328 0.002097 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433575432135E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071746 0.000762558 -0.000248609 2 6 0.001331872 0.000203032 0.001494185 3 6 0.003211245 -0.003365152 0.001906856 4 6 0.000201903 0.003083354 0.000595025 5 6 0.000131492 0.000572258 0.000814080 6 6 0.000174538 -0.000664224 0.000417014 7 1 0.000192794 -0.000156181 0.000149163 8 1 -0.000237061 0.000086525 -0.000014179 9 1 -0.000236778 -0.000151237 -0.000220695 10 1 0.000112374 0.000263885 -0.000058980 11 8 -0.001011257 0.001066368 0.000688511 12 6 0.009489613 -0.005350714 -0.009415446 13 1 -0.000028692 -0.000124733 -0.000203532 14 1 -0.002527382 0.000161413 0.000500142 15 6 0.003731517 0.002202292 -0.008832897 16 1 -0.003662598 -0.001595359 0.005045764 17 1 -0.002265333 -0.000000703 0.001617680 18 16 -0.001658456 -0.000749539 -0.001420327 19 8 -0.007021538 0.003756156 0.007186246 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489613 RMS 0.003034650 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 0.012321079 RMS 0.002060847 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 13 12 14 ITU= 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- -9.47135 0.01414 0.01623 0.01662 0.01791 Eigenvalues --- 0.01958 0.02019 0.02083 0.02119 0.02369 Eigenvalues --- 0.02388 0.02773 0.03117 0.03356 0.04947 Eigenvalues --- 0.06093 0.10444 0.13822 0.15084 0.15789 Eigenvalues --- 0.15953 0.15998 0.16000 0.16001 0.16222 Eigenvalues --- 0.19563 0.21552 0.22003 0.22350 0.23883 Eigenvalues --- 0.24669 0.26784 0.31976 0.34735 0.34794 Eigenvalues --- 0.34817 0.34911 0.34993 0.35086 0.35537 Eigenvalues --- 0.35606 0.36047 0.36708 0.41668 0.42616 Eigenvalues --- 0.51617 0.52614 0.53334 0.79395 1.05612 Eigenvalues --- 1.43094 RFO step: Lambda=-9.47138623D+00 EMin=-9.47134929D+00 I= 1 Eig= -9.47D+00 Dot1= 2.34D-03 I= 1 Stepn= 1.25D-01 RXN= 1.25D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.34D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.25D-01 in eigenvector direction(s). Step.Grad= -1.08D-05. Quartic linear search produced a step of 0.04849. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04471485 RMS(Int)= 0.00049635 Iteration 2 RMS(Cart)= 0.00066816 RMS(Int)= 0.00012898 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56807 0.00010 0.00000 0.00171 0.00171 2.56978 R2 2.72591 -0.00021 0.00000 -0.00320 -0.00319 2.72272 R3 2.06042 -0.00008 0.00000 -0.00034 -0.00033 2.06009 R4 2.74822 -0.00168 0.00001 -0.00959 -0.00957 2.73865 R5 2.05850 -0.00014 0.00000 -0.00075 -0.00075 2.05775 R6 2.72556 0.00260 0.00001 0.02168 0.02169 2.74725 R7 2.63228 -0.00283 0.00001 0.00000 0.00001 2.63229 R8 2.74401 -0.00067 0.00001 -0.00261 -0.00261 2.74139 R9 2.62295 -0.00338 -0.00001 -0.01374 -0.01375 2.60920 R10 2.56758 -0.00034 0.00000 -0.00231 -0.00232 2.56526 R11 2.06126 -0.00009 0.00000 -0.00051 -0.00051 2.06075 R12 2.05516 0.00000 0.00000 0.00009 0.00009 2.05525 R13 2.71189 -0.00102 0.00000 -0.00088 -0.00088 2.71101 R14 2.04871 -0.00006 0.00000 0.00060 0.00060 2.04930 R15 2.05543 -0.00206 0.00000 -0.01237 -0.01222 2.04322 R16 3.81330 -0.01232 0.00011 -0.07830 -0.07801 3.73530 R17 4.13575 0.00043 -0.00003 0.00254 0.00227 4.13801 R18 2.05649 0.00035 0.00000 0.00627 0.00627 2.06277 R19 2.05000 -0.00054 0.00000 -0.00172 -0.00172 2.04828 R20 2.78759 -0.00126 -0.00001 -0.00604 -0.00605 2.78155 A1 2.10631 0.00059 0.00000 0.00409 0.00410 2.11041 A2 2.12068 -0.00058 0.00000 -0.00376 -0.00376 2.11691 A3 2.05618 -0.00001 0.00000 -0.00032 -0.00032 2.05586 A4 2.11807 0.00004 0.00000 0.00121 0.00122 2.11929 A5 2.11889 -0.00023 0.00000 -0.00206 -0.00207 2.11682 A6 2.04612 0.00018 0.00000 0.00082 0.00082 2.04694 A7 2.05831 -0.00080 0.00000 -0.00644 -0.00644 2.05187 A8 2.11000 -0.00142 0.00001 -0.01208 -0.01208 2.09791 A9 2.10622 0.00232 0.00000 0.01916 0.01916 2.12538 A10 2.06756 0.00075 0.00000 0.00337 0.00337 2.07093 A11 2.10396 -0.00133 0.00000 -0.00277 -0.00277 2.10119 A12 2.10270 0.00052 -0.00001 -0.00097 -0.00098 2.10172 A13 2.12062 -0.00073 0.00000 -0.00342 -0.00343 2.11719 A14 2.04538 0.00071 0.00000 0.00399 0.00400 2.04938 A15 2.11709 0.00003 0.00000 -0.00054 -0.00054 2.11656 A16 2.09478 0.00016 0.00000 0.00128 0.00128 2.09606 A17 2.06139 0.00020 0.00000 0.00114 0.00114 2.06253 A18 2.12702 -0.00036 0.00000 -0.00243 -0.00243 2.12459 A19 2.12264 0.00154 0.00003 0.00943 0.00940 2.13204 A20 2.16338 -0.00150 -0.00002 -0.01028 -0.01028 2.15310 A21 1.67118 -0.00536 0.00003 -0.03025 -0.03041 1.64077 A22 1.98314 -0.00022 0.00001 -0.00059 -0.00060 1.98254 A23 1.72971 0.00035 -0.00003 -0.00028 -0.00023 1.72948 A24 2.13736 -0.00236 0.00001 -0.01582 -0.01636 2.12101 A25 2.12237 -0.00187 0.00003 -0.01313 -0.01364 2.10873 A26 1.94521 0.00126 0.00002 0.00735 0.00677 1.95198 A27 2.22811 -0.00256 0.00001 -0.02006 -0.02005 2.20806 A28 2.13107 -0.00220 -0.00005 -0.01263 -0.01269 2.11838 A29 1.86529 -0.00123 0.00018 -0.00725 -0.00702 1.85827 D1 0.02289 -0.00017 0.00004 -0.00139 -0.00134 0.02155 D2 -3.13468 -0.00057 0.00001 -0.00398 -0.00395 -3.13863 D3 -3.12509 0.00014 0.00006 0.00083 0.00089 -3.12420 D4 0.00052 -0.00026 0.00003 -0.00175 -0.00171 -0.00119 D5 -0.00779 0.00031 -0.00004 0.00224 0.00221 -0.00558 D6 3.13222 0.00007 -0.00004 0.00059 0.00055 3.13277 D7 3.13997 0.00001 -0.00006 0.00011 0.00006 3.14003 D8 -0.00321 -0.00023 -0.00006 -0.00154 -0.00160 -0.00481 D9 -0.00599 -0.00022 -0.00005 -0.00142 -0.00147 -0.00746 D10 -3.00748 -0.00123 -0.00011 -0.00814 -0.00820 -3.01568 D11 -3.13224 0.00016 -0.00002 0.00108 0.00106 -3.13118 D12 0.14945 -0.00085 -0.00008 -0.00563 -0.00567 0.14378 D13 -0.02467 0.00047 0.00006 0.00336 0.00341 -0.02126 D14 -3.02351 0.00091 0.00011 0.00637 0.00647 -3.01704 D15 2.97714 0.00116 0.00012 0.00744 0.00759 2.98473 D16 -0.02170 0.00160 0.00016 0.01045 0.01065 -0.01106 D17 -2.74306 0.00597 -0.00010 0.04382 0.04361 -2.69945 D18 -0.05174 -0.00183 0.00009 -0.01340 -0.01319 -0.06494 D19 0.54248 0.00520 -0.00016 0.03906 0.03878 0.58126 D20 -3.04939 -0.00260 0.00003 -0.01816 -0.01802 -3.06741 D21 0.04032 -0.00037 -0.00007 -0.00267 -0.00273 0.03759 D22 -3.11552 0.00004 0.00001 -0.00001 0.00000 -3.11552 D23 3.03927 -0.00096 -0.00011 -0.00583 -0.00594 3.03333 D24 -0.11658 -0.00056 -0.00004 -0.00317 -0.00320 -0.11978 D25 2.87822 -0.00035 0.00000 -0.00116 -0.00120 2.87702 D26 -0.45414 -0.00162 0.00008 -0.01084 -0.01092 -0.46506 D27 1.05600 0.00237 0.00001 0.01671 0.01694 1.07294 D28 -0.11774 0.00008 0.00004 0.00156 0.00156 -0.11618 D29 2.83309 -0.00119 0.00013 -0.00812 -0.00816 2.82493 D30 -1.93996 0.00280 0.00006 0.01944 0.01969 -1.92026 D31 -0.02430 -0.00002 0.00005 -0.00013 -0.00008 -0.02439 D32 3.11893 0.00023 0.00005 0.00158 0.00163 3.12056 D33 3.13212 -0.00045 -0.00002 -0.00294 -0.00296 3.12916 D34 -0.00783 -0.00020 -0.00002 -0.00123 -0.00124 -0.00907 D35 -1.00958 0.00229 0.00058 0.01428 0.01498 -0.99461 D36 3.12071 0.00200 0.00055 0.01237 0.01285 3.13356 D37 -1.82170 0.00094 -0.00003 0.00581 0.00601 -1.81570 D38 -1.33131 0.00085 0.00013 0.00524 0.00515 -1.32616 Item Value Threshold Converged? Maximum Force 0.012321 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.212161 0.001800 NO RMS Displacement 0.044640 0.001200 NO Predicted change in Energy=-7.625658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743153 -1.131407 -0.433455 2 6 0 -1.579466 -1.544035 0.136468 3 6 0 -0.610948 -0.595424 0.648702 4 6 0 -0.923214 0.818871 0.523247 5 6 0 -2.162566 1.202760 -0.125688 6 6 0 -3.043058 0.270998 -0.572111 7 1 0 -3.477363 -1.847224 -0.803547 8 1 0 -1.345499 -2.602291 0.241796 9 1 0 -2.364838 2.269130 -0.231213 10 1 0 -3.982965 0.551095 -1.042198 11 8 0 3.095823 -0.666912 -0.112946 12 6 0 0.016990 1.773905 0.855420 13 1 0 -0.082755 2.811089 0.554883 14 1 0 0.807289 1.605653 1.573864 15 6 0 0.634961 -1.035189 1.089859 16 1 0 1.211036 -0.472033 1.826417 17 1 0 0.874723 -2.091993 1.112760 18 16 0 1.806394 -0.210591 -0.545644 19 8 0 1.311528 1.175278 -0.513118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359868 0.000000 3 C 2.450436 1.449232 0.000000 4 C 2.833909 2.482658 1.453780 0.000000 5 C 2.424899 2.820215 2.498131 1.450683 0.000000 6 C 1.440800 2.436910 2.855911 2.448207 1.357476 7 H 1.090150 2.139524 3.448531 3.923280 3.389777 8 H 2.138434 1.088917 2.175466 3.458596 3.909099 9 H 3.427488 3.910528 3.472182 2.179620 1.090502 10 H 2.176812 3.399357 3.942606 3.447376 2.139745 11 O 5.866185 4.763389 3.784887 4.331853 5.580904 12 C 4.209563 3.751572 2.459829 1.380729 2.457487 13 H 4.857757 4.624102 3.448495 2.162476 2.715789 14 H 4.911869 4.205145 2.777060 2.171971 3.445408 15 C 3.706940 2.464055 1.392948 2.487267 3.783137 16 H 4.601891 3.433950 2.172985 2.814197 4.242267 17 H 4.050004 2.697489 2.159233 3.471776 4.649115 18 S 4.643153 3.702350 2.723619 3.106940 4.233977 19 O 4.665574 4.021750 2.860267 2.489005 3.495737 6 7 8 9 10 6 C 0.000000 7 H 2.174637 0.000000 8 H 3.435104 2.491528 0.000000 9 H 2.137458 4.302284 4.999353 0.000000 10 H 1.087594 2.462625 4.306821 2.495531 0.000000 11 O 6.227068 6.713929 4.857661 6.201061 7.242671 12 C 3.696007 5.298608 4.624284 2.664418 4.593022 13 H 4.060243 5.921873 5.567515 2.473777 4.782246 14 H 4.605615 5.994388 4.910773 3.709568 5.558993 15 C 4.242181 4.599522 2.664065 4.654305 5.327964 16 H 4.939873 5.548778 3.685769 4.953251 6.021078 17 H 4.875605 4.761596 2.438927 5.596465 5.935224 18 S 4.873378 5.537433 4.034194 4.862824 5.860325 19 O 4.447878 5.670392 4.679713 3.845991 5.357348 11 12 13 14 15 11 O 0.000000 12 C 4.046546 0.000000 13 H 4.758765 1.084445 0.000000 14 H 3.639680 1.081223 1.812063 0.000000 15 C 2.763731 2.885803 3.949072 2.690354 0.000000 16 H 2.711370 2.722650 3.750944 2.131567 1.091569 17 H 2.909724 3.968262 5.026749 3.726896 1.083903 18 S 1.434603 3.017146 3.729690 2.964670 2.174187 19 O 2.595672 1.976633 2.400110 2.189742 2.813084 16 17 18 19 16 H 0.000000 17 H 1.801855 0.000000 18 S 2.459569 2.675442 0.000000 19 O 2.863068 3.675506 1.471932 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 -2.660660 -1.161598 -0.405196 2 6 0 -1.483377 -1.554522 0.150555 3 6 0 -0.518375 -0.589276 0.637734 4 6 0 -0.849418 0.819856 0.502706 5 6 0 -2.103241 1.182329 -0.130558 6 6 0 -2.979410 0.235654 -0.553495 7 1 0 -3.391960 -1.889836 -0.756331 8 1 0 -1.235181 -2.608793 0.263038 9 1 0 -2.319850 2.245084 -0.243821 10 1 0 -3.929815 0.499741 -1.011587 11 8 0 3.176647 -0.625068 -0.181353 12 6 0 0.084388 1.789311 0.810235 13 1 0 -0.032407 2.822053 0.500681 14 1 0 0.887756 1.637887 1.517847 15 6 0 0.739429 -1.009711 1.063726 16 1 0 1.320165 -0.432151 1.785316 17 1 0 0.992115 -2.063323 1.093691 18 16 0 1.875267 -0.188503 -0.598373 19 8 0 1.364463 1.191708 -0.572284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397313 0.7305185 0.6183702 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 340.2603839795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000613 -0.004318 -0.002244 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.509179739618E-02 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001495471 0.001516957 -0.000844367 2 6 0.000376637 0.000095441 0.001146435 3 6 -0.010076436 0.007319972 0.001876842 4 6 -0.008759744 -0.014853791 -0.000303500 5 6 0.003268773 0.000599651 0.002468052 6 6 -0.001882657 -0.003534894 -0.000833545 7 1 -0.000066439 -0.000293319 -0.000012892 8 1 -0.000331584 -0.000417284 -0.000167352 9 1 -0.000027289 0.000064204 -0.000015318 10 1 -0.000105297 0.000090232 -0.000122201 11 8 0.004587362 -0.000113152 0.000260236 12 6 0.019804164 0.000386899 -0.011528398 13 1 -0.000612795 0.000263134 -0.000282341 14 1 0.000656499 0.000533409 0.003667295 15 6 0.003889175 0.007638754 -0.007964271 16 1 -0.001948013 -0.002639662 0.002267137 17 1 0.000039825 -0.000424708 0.001309396 18 16 0.005101834 -0.010065714 -0.000407121 19 8 -0.012418541 0.013833871 0.009485914 ------------------------------------------------------------------- Cartesian Forces: Max 0.019804164 RMS 0.005581920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015291140 RMS 0.004089756 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 13 12 14 15 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.01441 0.01646 0.01680 0.01835 Eigenvalues --- 0.01991 0.02018 0.02085 0.02162 0.02384 Eigenvalues --- 0.02506 0.02917 0.03500 0.03954 0.05551 Eigenvalues --- 0.06275 0.11703 0.15017 0.15750 0.15960 Eigenvalues --- 0.15989 0.16000 0.16000 0.16071 0.17793 Eigenvalues --- 0.20642 0.21996 0.22211 0.22948 0.24247 Eigenvalues --- 0.24547 0.28657 0.33637 0.34739 0.34794 Eigenvalues --- 0.34896 0.35081 0.35290 0.35525 0.35528 Eigenvalues --- 0.35674 0.36277 0.37504 0.43992 0.51573 Eigenvalues --- 0.52801 0.55706 0.77033 0.87952 1.06947 Eigenvalues --- 1.49299 RFO step: Lambda=-8.60553711D-03 EMin= 4.01778772D-03 Quartic linear search produced a step of -0.26991. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.105 Iteration 1 RMS(Cart)= 0.02007796 RMS(Int)= 0.00022228 Iteration 2 RMS(Cart)= 0.00028654 RMS(Int)= 0.00002902 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56978 0.00026 -0.00046 0.00139 0.00093 2.57070 R2 2.72272 -0.00236 0.00086 -0.00245 -0.00159 2.72113 R3 2.06009 0.00024 0.00009 -0.00009 0.00000 2.06008 R4 2.73865 0.00087 0.00258 -0.00505 -0.00247 2.73618 R5 2.05775 0.00032 0.00020 -0.00023 -0.00003 2.05773 R6 2.74725 -0.01235 -0.00585 0.00314 -0.00271 2.74454 R7 2.63229 -0.00106 0.00000 0.00381 0.00380 2.63609 R8 2.74139 -0.00075 0.00071 -0.00255 -0.00184 2.73955 R9 2.60920 0.01529 0.00371 0.00001 0.00372 2.61292 R10 2.56526 0.00338 0.00063 0.00024 0.00087 2.56612 R11 2.06075 0.00007 0.00014 -0.00012 0.00001 2.06076 R12 2.05525 0.00017 -0.00002 -0.00002 -0.00004 2.05521 R13 2.71101 0.00424 0.00024 0.00112 0.00136 2.71236 R14 2.04930 0.00039 -0.00016 0.00022 0.00006 2.04936 R15 2.04322 0.00604 0.00330 -0.00342 -0.00012 2.04309 R16 3.73530 -0.00458 0.02105 -0.04298 -0.02197 3.71332 R17 4.13801 -0.00590 -0.00061 -0.00356 -0.00413 4.13389 R18 2.06277 -0.00086 -0.00169 0.00238 0.00069 2.06345 R19 2.04828 0.00045 0.00047 0.00005 0.00052 2.04880 R20 2.78155 0.01284 0.00163 0.00283 0.00446 2.78601 A1 2.11041 -0.00211 -0.00111 0.00072 -0.00039 2.11002 A2 2.11691 0.00087 0.00102 -0.00111 -0.00009 2.11682 A3 2.05586 0.00124 0.00009 0.00039 0.00048 2.05634 A4 2.11929 -0.00048 -0.00033 0.00012 -0.00021 2.11908 A5 2.11682 -0.00022 0.00056 -0.00057 -0.00001 2.11681 A6 2.04694 0.00071 -0.00022 0.00048 0.00026 2.04719 A7 2.05187 0.00391 0.00174 -0.00085 0.00088 2.05275 A8 2.09791 0.00268 0.00326 -0.00432 -0.00106 2.09685 A9 2.12538 -0.00675 -0.00517 0.00474 -0.00044 2.12494 A10 2.07093 -0.00183 -0.00091 0.00094 0.00003 2.07096 A11 2.10119 0.00384 0.00075 0.00011 0.00086 2.10205 A12 2.10172 -0.00194 0.00026 -0.00084 -0.00058 2.10114 A13 2.11719 0.00144 0.00093 -0.00094 -0.00001 2.11718 A14 2.04938 -0.00070 -0.00108 0.00130 0.00021 2.04959 A15 2.11656 -0.00074 0.00014 -0.00039 -0.00025 2.11631 A16 2.09606 -0.00094 -0.00035 -0.00005 -0.00040 2.09566 A17 2.06253 0.00052 -0.00031 0.00081 0.00050 2.06303 A18 2.12459 0.00042 0.00065 -0.00075 -0.00010 2.12449 A19 2.13204 -0.00569 -0.00254 -0.00086 -0.00339 2.12865 A20 2.15310 0.00156 0.00277 -0.00133 0.00143 2.15452 A21 1.64077 0.01496 0.00821 -0.00908 -0.00083 1.63995 A22 1.98254 0.00272 0.00016 0.00021 0.00036 1.98290 A23 1.72948 -0.00569 0.00006 0.00157 0.00160 1.73108 A24 2.12101 -0.00036 0.00441 -0.00691 -0.00239 2.11861 A25 2.10873 -0.00015 0.00368 -0.00716 -0.00337 2.10536 A26 1.95198 -0.00111 -0.00183 0.00012 -0.00159 1.95039 A27 2.20806 -0.00296 0.00541 -0.00915 -0.00374 2.20432 A28 2.11838 0.00932 0.00342 -0.00064 0.00273 2.12112 A29 1.85827 0.00342 0.00190 -0.01373 -0.01177 1.84650 D1 0.02155 0.00023 0.00036 -0.00152 -0.00116 0.02039 D2 -3.13863 0.00060 0.00107 0.00005 0.00111 -3.13753 D3 -3.12420 -0.00005 -0.00024 -0.00257 -0.00282 -3.12701 D4 -0.00119 0.00032 0.00046 -0.00101 -0.00055 -0.00175 D5 -0.00558 -0.00017 -0.00060 0.00124 0.00064 -0.00494 D6 3.13277 -0.00012 -0.00015 0.00124 0.00109 3.13386 D7 3.14003 0.00010 -0.00002 0.00226 0.00225 -3.14091 D8 -0.00481 0.00015 0.00043 0.00226 0.00269 -0.00211 D9 -0.00746 -0.00010 0.00040 0.00278 0.00317 -0.00429 D10 -3.01568 0.00178 0.00221 0.00603 0.00824 -3.00745 D11 -3.13118 -0.00045 -0.00029 0.00128 0.00100 -3.13018 D12 0.14378 0.00143 0.00153 0.00454 0.00606 0.14985 D13 -0.02126 -0.00011 -0.00092 -0.00370 -0.00462 -0.02588 D14 -3.01704 -0.00044 -0.00175 -0.00523 -0.00697 -3.02402 D15 2.98473 -0.00123 -0.00205 -0.00776 -0.00982 2.97491 D16 -0.01106 -0.00156 -0.00287 -0.00929 -0.01217 -0.02323 D17 -2.69945 0.00266 -0.01177 0.01942 0.00768 -2.69177 D18 -0.06494 -0.00142 0.00356 -0.01312 -0.00959 -0.07452 D19 0.58126 0.00374 -0.01047 0.02329 0.01285 0.59411 D20 -3.06741 -0.00033 0.00486 -0.00925 -0.00441 -3.07182 D21 0.03759 0.00019 0.00074 0.00357 0.00431 0.04189 D22 -3.11552 -0.00014 0.00000 0.00065 0.00065 -3.11487 D23 3.03333 0.00102 0.00160 0.00518 0.00678 3.04011 D24 -0.11978 0.00069 0.00086 0.00226 0.00313 -0.11665 D25 2.87702 0.00237 0.00032 -0.00235 -0.00201 2.87500 D26 -0.46506 -0.00639 0.00295 -0.01499 -0.01199 -0.47705 D27 1.07294 0.00055 -0.00457 0.00198 -0.00264 1.07029 D28 -0.11618 0.00201 -0.00042 -0.00405 -0.00446 -0.12064 D29 2.82493 -0.00675 0.00220 -0.01669 -0.01444 2.81049 D30 -1.92026 0.00019 -0.00532 0.00028 -0.00509 -1.92535 D31 -0.02439 -0.00006 0.00002 -0.00227 -0.00225 -0.02664 D32 3.12056 -0.00010 -0.00044 -0.00228 -0.00271 3.11785 D33 3.12916 0.00028 0.00080 0.00075 0.00154 3.13071 D34 -0.00907 0.00024 0.00034 0.00074 0.00108 -0.00799 D35 -0.99461 -0.00950 -0.00404 -0.03218 -0.03626 -1.03086 D36 3.13356 -0.00611 -0.00347 -0.02943 -0.03287 3.10069 D37 -1.81570 -0.00192 -0.00162 0.00258 0.00101 -1.81469 D38 -1.32616 -0.00114 -0.00139 -0.00695 -0.00839 -1.33455 Item Value Threshold Converged? Maximum Force 0.015291 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.086576 0.001800 NO RMS Displacement 0.020067 0.001200 NO Predicted change in Energy=-9.974727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755198 -1.129764 -0.426432 2 6 0 -1.589773 -1.544901 0.139271 3 6 0 -0.615702 -0.598732 0.641702 4 6 0 -0.923487 0.815050 0.516010 5 6 0 -2.162649 1.202118 -0.129212 6 6 0 -3.050027 0.272567 -0.567941 7 1 0 -3.493102 -1.844184 -0.791845 8 1 0 -1.358695 -2.603634 0.246023 9 1 0 -2.361693 2.269000 -0.235759 10 1 0 -3.991461 0.555460 -1.033220 11 8 0 3.139720 -0.621099 -0.083507 12 6 0 0.020370 1.769600 0.847398 13 1 0 -0.079538 2.805663 0.542961 14 1 0 0.804772 1.605191 1.573061 15 6 0 0.635823 -1.042324 1.069285 16 1 0 1.216183 -0.483154 1.806053 17 1 0 0.867338 -2.101179 1.095139 18 16 0 1.833867 -0.210304 -0.514951 19 8 0 1.306170 1.166304 -0.510540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360358 0.000000 3 C 2.449561 1.447926 0.000000 4 C 2.832960 2.480975 1.452346 0.000000 5 C 2.424279 2.818933 2.496079 1.449709 0.000000 6 C 1.439959 2.436326 2.854529 2.447735 1.357934 7 H 1.090149 2.139909 3.447556 3.922363 3.389563 8 H 2.138857 1.088902 2.174450 3.456834 3.907798 9 H 3.426777 3.909265 3.470203 2.178891 1.090509 10 H 2.176354 3.399170 3.941227 3.446733 2.140082 11 O 5.926753 4.824017 3.824868 4.351046 5.607256 12 C 4.211026 3.752323 2.460873 1.382697 2.457921 13 H 4.856591 4.622898 3.447771 2.162295 2.713398 14 H 4.914401 4.208644 2.782526 2.174525 3.444676 15 C 3.707268 2.463896 1.394961 2.487449 3.782243 16 H 4.601517 3.432034 2.173677 2.815623 4.242864 17 H 4.047418 2.694535 2.159249 3.470855 4.646678 18 S 4.681107 3.732354 2.736623 3.117248 4.256274 19 O 4.666231 4.019872 2.852473 2.479628 3.489900 6 7 8 9 10 6 C 0.000000 7 H 2.174186 0.000000 8 H 3.434484 2.491913 0.000000 9 H 2.137731 4.302046 4.998068 0.000000 10 H 1.087571 2.462704 4.306715 2.495658 0.000000 11 O 6.272662 6.781741 4.926943 6.216221 7.289718 12 C 3.697517 5.300098 4.624787 2.663992 4.594089 13 H 4.058877 5.920744 5.566409 2.470353 4.780263 14 H 4.606436 5.996890 4.914858 3.706612 5.558641 15 C 4.242044 4.599435 2.663371 4.653291 5.327776 16 H 4.940395 5.547868 3.682407 4.954245 6.021606 17 H 4.873013 4.758171 2.434888 5.594318 5.932585 18 S 4.907993 5.578785 4.061965 4.881355 5.898258 19 O 4.447304 5.672317 4.678282 3.839878 5.358286 11 12 13 14 15 11 O 0.000000 12 C 4.038858 0.000000 13 H 4.743288 1.084477 0.000000 14 H 3.626647 1.081158 1.812248 0.000000 15 C 2.788523 2.887029 3.949148 2.700310 0.000000 16 H 2.699900 2.724681 3.753746 2.141198 1.091932 17 H 2.956952 3.970096 5.027780 3.737580 1.084177 18 S 1.435322 3.010779 3.725098 2.952094 2.153456 19 O 2.595972 1.965005 2.391140 2.187559 2.797007 16 17 18 19 16 H 0.000000 17 H 1.801415 0.000000 18 S 2.417238 2.664953 0.000000 19 O 2.845243 3.667045 1.474290 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 -2.685088 -1.148168 -0.401558 2 6 0 -1.505826 -1.552168 0.143143 3 6 0 -0.529580 -0.596622 0.623105 4 6 0 -0.850609 0.814264 0.498004 5 6 0 -2.104906 1.189320 -0.124672 6 6 0 -2.993379 0.251305 -0.542678 7 1 0 -3.424365 -1.869631 -0.749961 8 1 0 -1.264587 -2.608679 0.249439 9 1 0 -2.314176 2.254225 -0.231410 10 1 0 -3.945747 0.525170 -0.990791 11 8 0 3.211246 -0.593202 -0.174283 12 6 0 0.092072 1.777286 0.807507 13 1 0 -0.021654 2.811348 0.501122 14 1 0 0.891541 1.621728 1.518531 15 6 0 0.733323 -1.028966 1.028160 16 1 0 1.323434 -0.462483 1.751474 17 1 0 0.973442 -2.085913 1.053565 18 16 0 1.894204 -0.194085 -0.582027 19 8 0 1.356103 1.178464 -0.572668 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0700285 0.7232119 0.6123259 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 340.1253081306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002760 0.000329 0.000922 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610484358958E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9998 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 -0.001954341 0.001888322 -0.001107527 2 6 0.000848959 0.000047910 0.001455659 3 6 -0.010887250 0.008517319 0.000413680 4 6 -0.009616728 -0.016529170 -0.000339163 5 6 0.003577861 0.000935319 0.003055396 6 6 -0.002047366 -0.004136452 -0.000885712 7 1 -0.000066850 -0.000299934 0.000055149 8 1 -0.000400071 -0.000453651 -0.000188962 9 1 -0.000026451 0.000061932 -0.000139949 10 1 -0.000087756 0.000121520 -0.000187888 11 8 0.003342660 -0.000278142 0.001680715 12 6 0.022439262 0.000073117 -0.013597245 13 1 -0.000526704 0.000391743 -0.000273431 14 1 0.000318144 0.000518329 0.003909861 15 6 0.007816503 0.008073752 -0.007669325 16 1 -0.002907762 -0.002984560 0.004344312 17 1 -0.000075877 -0.000483698 0.001204491 18 16 0.004384199 -0.011058435 -0.003356253 19 8 -0.014130433 0.015594777 0.011626193 ------------------------------------------------------------------- Cartesian Forces: Max 0.022439262 RMS 0.006333809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014419901 RMS 0.003620488 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 13 12 14 15 16 DE= -1.01D-03 DEPred=-9.97D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 8.4090D-02 2.0189D-01 Trust test= 1.02D+00 RLast= 6.73D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.01429 0.01632 0.01672 0.01832 Eigenvalues --- 0.01998 0.02018 0.02085 0.02157 0.02384 Eigenvalues --- 0.02568 0.02945 0.03071 0.03871 0.05353 Eigenvalues --- 0.06260 0.11718 0.14787 0.15740 0.15973 Eigenvalues --- 0.15990 0.15999 0.16000 0.16067 0.19738 Eigenvalues --- 0.21225 0.22003 0.22577 0.22715 0.24345 Eigenvalues --- 0.24892 0.28195 0.33628 0.34737 0.34792 Eigenvalues --- 0.34896 0.35082 0.35169 0.35524 0.35552 Eigenvalues --- 0.35648 0.36504 0.37357 0.42338 0.50887 Eigenvalues --- 0.51724 0.53676 0.71386 0.83907 1.06248 Eigenvalues --- 1.79767 RFO step: Lambda=-7.87197366D-03 EMin= 1.65216185D-04 Quartic linear search produced a step of 1.91316. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.155 Iteration 1 RMS(Cart)= 0.05566607 RMS(Int)= 0.00220980 Iteration 2 RMS(Cart)= 0.00303580 RMS(Int)= 0.00036124 Iteration 3 RMS(Cart)= 0.00000951 RMS(Int)= 0.00036121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57070 0.00109 0.00177 0.00192 0.00369 2.57440 R2 2.72113 -0.00218 -0.00304 -0.00379 -0.00684 2.71429 R3 2.06008 0.00022 0.00000 -0.00014 -0.00014 2.05994 R4 2.73618 0.00076 -0.00472 -0.00761 -0.01233 2.72385 R5 2.05773 0.00034 -0.00005 -0.00034 -0.00039 2.05733 R6 2.74454 -0.01349 -0.00518 0.00307 -0.00212 2.74242 R7 2.63609 0.00222 0.00728 0.00299 0.01027 2.64636 R8 2.73955 -0.00134 -0.00352 -0.00384 -0.00736 2.73219 R9 2.61292 0.01442 0.00712 0.00039 0.00751 2.62043 R10 2.56612 0.00385 0.00166 0.00046 0.00211 2.56823 R11 2.06076 0.00008 0.00002 -0.00020 -0.00018 2.06058 R12 2.05521 0.00019 -0.00008 -0.00001 -0.00009 2.05512 R13 2.71236 0.00363 0.00260 0.00217 0.00477 2.71713 R14 2.04936 0.00050 0.00012 0.00027 0.00039 2.04975 R15 2.04309 0.00470 -0.00023 -0.00456 -0.00423 2.03886 R16 3.71332 -0.00904 -0.04204 -0.07512 -0.11703 3.59629 R17 4.13389 -0.00395 -0.00789 -0.01316 -0.02144 4.11244 R18 2.06345 -0.00014 0.00131 0.00342 0.00474 2.06819 R19 2.04880 0.00048 0.00099 -0.00016 0.00083 2.04963 R20 2.78601 0.01336 0.00853 0.00452 0.01305 2.79906 A1 2.11002 -0.00187 -0.00074 0.00088 0.00013 2.11015 A2 2.11682 0.00073 -0.00018 -0.00187 -0.00206 2.11476 A3 2.05634 0.00115 0.00091 0.00099 0.00189 2.05823 A4 2.11908 -0.00075 -0.00041 -0.00012 -0.00053 2.11855 A5 2.11681 -0.00017 -0.00002 -0.00088 -0.00091 2.11590 A6 2.04719 0.00092 0.00049 0.00102 0.00150 2.04869 A7 2.05275 0.00334 0.00168 -0.00055 0.00109 2.05384 A8 2.09685 0.00442 -0.00203 -0.00636 -0.00843 2.08842 A9 2.12494 -0.00786 -0.00084 0.00595 0.00504 2.12998 A10 2.07096 -0.00016 0.00005 0.00110 0.00115 2.07211 A11 2.10205 -0.00125 0.00164 0.00000 0.00165 2.10370 A12 2.10114 0.00139 -0.00111 -0.00137 -0.00248 2.09865 A13 2.11718 0.00045 -0.00002 -0.00132 -0.00138 2.11580 A14 2.04959 -0.00015 0.00041 0.00217 0.00256 2.05215 A15 2.11631 -0.00030 -0.00047 -0.00089 -0.00137 2.11494 A16 2.09566 -0.00101 -0.00076 -0.00012 -0.00089 2.09477 A17 2.06303 0.00058 0.00095 0.00150 0.00246 2.06549 A18 2.12449 0.00043 -0.00019 -0.00139 -0.00157 2.12292 A19 2.12865 -0.00273 -0.00648 -0.00330 -0.00998 2.11868 A20 2.15452 -0.00011 0.00273 -0.00315 -0.00069 2.15383 A21 1.63995 0.00863 -0.00159 -0.01076 -0.01252 1.62743 A22 1.98290 0.00164 0.00068 0.00259 0.00290 1.98579 A23 1.73108 -0.00401 0.00307 0.00225 0.00524 1.73632 A24 2.11861 -0.00139 -0.00458 -0.01151 -0.01723 2.10139 A25 2.10536 -0.00029 -0.00645 -0.01160 -0.01918 2.08617 A26 1.95039 -0.00088 -0.00304 0.00071 -0.00368 1.94672 A27 2.20432 -0.00234 -0.00716 -0.01530 -0.02246 2.18186 A28 2.12112 0.00625 0.00523 0.00131 0.00578 2.12689 A29 1.84650 0.00268 -0.02251 -0.01593 -0.03743 1.80907 D1 0.02039 0.00026 -0.00221 -0.00032 -0.00255 0.01785 D2 -3.13753 0.00027 0.00212 0.00117 0.00325 -3.13428 D3 -3.12701 0.00013 -0.00539 -0.00172 -0.00710 -3.13412 D4 -0.00175 0.00014 -0.00106 -0.00024 -0.00131 -0.00305 D5 -0.00494 0.00005 0.00123 0.00125 0.00248 -0.00245 D6 3.13386 -0.00015 0.00208 0.00032 0.00241 3.13627 D7 -3.14091 0.00017 0.00430 0.00261 0.00691 -3.13400 D8 -0.00211 -0.00003 0.00515 0.00169 0.00684 0.00472 D9 -0.00429 -0.00045 0.00607 0.00145 0.00751 0.00322 D10 -3.00745 0.00090 0.01576 0.00857 0.02425 -2.98319 D11 -3.13018 -0.00045 0.00191 0.00003 0.00195 -3.12823 D12 0.14985 0.00090 0.01160 0.00716 0.01869 0.16854 D13 -0.02588 0.00032 -0.00884 -0.00340 -0.01225 -0.03813 D14 -3.02402 0.00029 -0.01334 -0.00123 -0.01457 -3.03859 D15 2.97491 -0.00001 -0.01879 -0.01169 -0.03055 2.94436 D16 -0.02323 -0.00004 -0.02328 -0.00952 -0.03288 -0.05610 D17 -2.69177 0.00489 0.01468 0.03310 0.04749 -2.64428 D18 -0.07452 -0.00109 -0.01834 -0.01686 -0.03488 -0.10940 D19 0.59411 0.00535 0.02459 0.04111 0.06537 0.65948 D20 -3.07182 -0.00064 -0.00844 -0.00886 -0.01700 -3.08882 D21 0.04189 -0.00003 0.00824 0.00442 0.01264 0.05453 D22 -3.11487 0.00006 0.00125 0.00100 0.00223 -3.11264 D23 3.04011 -0.00022 0.01297 0.00237 0.01530 3.05541 D24 -0.11665 -0.00013 0.00598 -0.00105 0.00490 -0.11175 D25 2.87500 0.00165 -0.00385 -0.00812 -0.01196 2.86304 D26 -0.47705 -0.00550 -0.02295 -0.03124 -0.05427 -0.53133 D27 1.07029 0.00138 -0.00506 -0.00301 -0.00800 1.06229 D28 -0.12064 0.00175 -0.00853 -0.00612 -0.01463 -0.13527 D29 2.81049 -0.00540 -0.02763 -0.02924 -0.05694 2.75355 D30 -1.92535 0.00148 -0.00974 -0.00101 -0.01067 -1.93602 D31 -0.02664 -0.00014 -0.00430 -0.00330 -0.00760 -0.03423 D32 3.11785 0.00007 -0.00519 -0.00235 -0.00753 3.11032 D33 3.13071 -0.00024 0.00295 0.00022 0.00315 3.13385 D34 -0.00799 -0.00003 0.00206 0.00117 0.00321 -0.00478 D35 -1.03086 -0.00412 -0.06936 -0.03955 -0.10899 -1.13985 D36 3.10069 -0.00261 -0.06289 -0.03401 -0.09670 3.00398 D37 -1.81469 -0.00004 0.00194 -0.00102 0.00234 -1.81234 D38 -1.33455 0.00098 -0.01605 -0.01231 -0.02978 -1.36433 Item Value Threshold Converged? Maximum Force 0.014420 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.280193 0.001800 NO RMS Displacement 0.055551 0.001200 NO Predicted change in Energy=-2.741304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778211 -1.122622 -0.405700 2 6 0 -1.607349 -1.545222 0.147820 3 6 0 -0.620225 -0.608279 0.622540 4 6 0 -0.917341 0.806452 0.494815 5 6 0 -2.154785 1.202034 -0.139708 6 6 0 -3.060331 0.277770 -0.555328 7 1 0 -3.525281 -1.834342 -0.757272 8 1 0 -1.385090 -2.605315 0.257637 9 1 0 -2.346402 2.269724 -0.250711 10 1 0 -4.005781 0.568580 -1.007279 11 8 0 3.231380 -0.472827 -0.011009 12 6 0 0.037203 1.758796 0.818450 13 1 0 -0.061813 2.789973 0.496885 14 1 0 0.793383 1.609243 1.573365 15 6 0 0.644481 -1.069946 1.007878 16 1 0 1.222879 -0.532709 1.765921 17 1 0 0.836280 -2.136899 1.042797 18 16 0 1.878233 -0.208586 -0.419135 19 8 0 1.261687 1.135856 -0.498468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362312 0.000000 3 C 2.445144 1.441400 0.000000 4 C 2.827559 2.475255 1.451226 0.000000 5 C 2.421454 2.815986 2.492616 1.445812 0.000000 6 C 1.436342 2.434928 2.850715 2.444322 1.359050 7 H 1.090074 2.140385 3.441869 3.916997 3.388100 8 H 2.139902 1.088694 2.169407 3.451840 3.904641 9 H 3.423228 3.906257 3.467731 2.176968 1.090413 10 H 2.174624 3.399248 3.937423 3.442575 2.140123 11 O 6.057490 4.958685 3.905712 4.370846 5.642029 12 C 4.210424 3.751111 2.464475 1.386670 2.456189 13 H 4.847873 4.615674 3.446118 2.160159 2.703208 14 H 4.912847 4.212641 2.796384 2.175850 3.433968 15 C 3.703485 2.456894 1.400394 2.494672 3.783482 16 H 4.590496 3.413741 2.170268 2.826589 4.248455 17 H 4.023859 2.668780 2.152835 3.469695 4.636083 18 S 4.745325 3.775886 2.736262 3.111405 4.281724 19 O 4.629265 3.979602 2.800046 2.417288 3.435894 6 7 8 9 10 6 C 0.000000 7 H 2.172091 0.000000 8 H 3.432131 2.490955 0.000000 9 H 2.137842 4.299967 4.994852 0.000000 10 H 1.087522 2.463213 4.306001 2.493957 0.000000 11 O 6.359662 6.932756 5.092295 6.220185 7.379266 12 C 3.698030 5.299513 4.624164 2.661903 4.592997 13 H 4.050855 5.912090 5.560345 2.459452 4.769903 14 H 4.599486 5.995082 4.923351 3.690764 5.547492 15 C 4.240942 4.592056 2.653183 4.656482 5.326402 16 H 4.938721 5.532249 3.656791 4.965904 6.020163 17 H 4.854710 4.728108 2.402161 5.587571 5.913373 18 S 4.964323 5.652909 4.105071 4.900809 5.964186 19 O 4.406743 5.639514 4.644726 3.790165 5.322302 11 12 13 14 15 11 O 0.000000 12 C 3.983831 0.000000 13 H 4.663576 1.084682 0.000000 14 H 3.576183 1.078920 1.812261 0.000000 15 C 2.843717 2.899388 3.957137 2.742262 0.000000 16 H 2.682376 2.748549 3.781680 2.193058 1.094439 17 H 3.100991 3.983126 5.037723 3.783771 1.084618 18 S 1.437845 2.965063 3.687034 2.907139 2.073753 19 O 2.589434 1.903074 2.340616 2.176211 2.741456 16 17 18 19 16 H 0.000000 17 H 1.801608 0.000000 18 S 2.304130 2.634635 0.000000 19 O 2.813018 3.642443 1.481197 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 -2.737152 -1.107448 -0.385197 2 6 0 -1.551604 -1.543084 0.125284 3 6 0 -0.545680 -0.617396 0.582289 4 6 0 -0.839890 0.800308 0.484259 5 6 0 -2.094646 1.210392 -0.105481 6 6 0 -3.017126 0.296172 -0.505792 7 1 0 -3.498223 -1.810761 -0.723404 8 1 0 -1.331082 -2.605608 0.212853 9 1 0 -2.284542 2.280397 -0.195085 10 1 0 -3.974831 0.597587 -0.923710 11 8 0 3.284863 -0.489397 -0.169472 12 6 0 0.128826 1.743728 0.791510 13 1 0 0.024734 2.779879 0.488046 14 1 0 0.907490 1.579977 1.520165 15 6 0 0.728227 -1.090059 0.921189 16 1 0 1.332571 -0.566378 1.668398 17 1 0 0.915933 -2.158225 0.934759 18 16 0 1.920906 -0.213424 -0.531215 19 8 0 1.308602 1.134676 -0.571895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1612541 0.7140266 0.6032852 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 340.5542100751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007894 -0.000582 0.002513 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824949789222E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9998 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 -0.004285626 0.003313556 -0.002193167 2 6 0.001777322 -0.000435354 0.002231425 3 6 -0.018507904 0.016049088 -0.005051368 4 6 -0.017424478 -0.027840610 -0.000917681 5 6 0.005895713 0.002197516 0.005834032 6 6 -0.003512793 -0.007289833 -0.001595274 7 1 -0.000150211 -0.000318401 0.000203557 8 1 -0.000676583 -0.000765526 -0.000315138 9 1 0.000065053 0.000117186 -0.000437819 10 1 -0.000124020 0.000122029 -0.000410731 11 8 0.000030264 -0.001609939 0.006784408 12 6 0.035097841 0.001123674 -0.021243952 13 1 -0.000431734 0.001145923 0.000003015 14 1 0.000163513 0.000920665 0.005842683 15 6 0.020775004 0.010258268 -0.002180640 16 1 -0.005454652 -0.004641234 0.010840486 17 1 0.000803174 -0.001086850 0.000458958 18 16 0.006913344 -0.017248000 -0.016874949 19 8 -0.020953229 0.025987842 0.019022156 ------------------------------------------------------------------- Cartesian Forces: Max 0.035097841 RMS 0.010661730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020339134 RMS 0.006568300 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 7 6 9 8 11 10 13 12 14 15 16 17 DE= -2.14D-03 DEPred=-2.74D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 1.4142D-01 7.2786D-01 Trust test= 7.82D-01 RLast= 2.43D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00533 0.01433 0.01640 0.01679 Eigenvalues --- 0.01855 0.02008 0.02018 0.02084 0.02178 Eigenvalues --- 0.02383 0.02739 0.03010 0.04004 0.04713 Eigenvalues --- 0.06294 0.11586 0.14130 0.15696 0.15966 Eigenvalues --- 0.15992 0.15999 0.16000 0.16095 0.19839 Eigenvalues --- 0.20432 0.22000 0.22137 0.23076 0.24374 Eigenvalues --- 0.27133 0.27671 0.33966 0.34738 0.34791 Eigenvalues --- 0.34902 0.35082 0.35198 0.35535 0.35589 Eigenvalues --- 0.35701 0.37002 0.38066 0.43681 0.51552 Eigenvalues --- 0.51965 0.53840 0.62364 0.83148 1.05966 Eigenvalues --- 5.32670 RFO step: Lambda=-1.01761955D-02 EMin= 3.35375120D-03 Quartic linear search produced a step of 0.14227. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size scaled by 0.257 Iteration 1 RMS(Cart)= 0.04385897 RMS(Int)= 0.00111755 Iteration 2 RMS(Cart)= 0.00123984 RMS(Int)= 0.00036719 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00036719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57440 0.00417 0.00053 0.00265 0.00318 2.57757 R2 2.71429 -0.00233 -0.00097 -0.00678 -0.00775 2.70654 R3 2.05994 0.00025 -0.00002 -0.00026 -0.00028 2.05966 R4 2.72385 0.00200 -0.00175 -0.01041 -0.01216 2.71169 R5 2.05733 0.00058 -0.00006 -0.00049 -0.00054 2.05679 R6 2.74242 -0.02034 -0.00030 0.01211 0.01181 2.75423 R7 2.64636 0.01558 0.00146 0.00363 0.00509 2.65145 R8 2.73219 -0.00343 -0.00105 -0.00435 -0.00540 2.72679 R9 2.62043 0.01991 0.00107 0.00181 0.00287 2.62330 R10 2.56823 0.00694 0.00030 0.00018 0.00047 2.56871 R11 2.06058 0.00015 -0.00003 -0.00041 -0.00043 2.06015 R12 2.05512 0.00031 -0.00001 0.00019 0.00017 2.05529 R13 2.71713 0.00225 0.00068 0.00341 0.00409 2.72123 R14 2.04975 0.00113 0.00006 0.00067 0.00073 2.05048 R15 2.03886 0.00278 -0.00060 -0.00833 -0.00845 2.03041 R16 3.59629 -0.01895 -0.01665 -0.12697 -0.14333 3.45296 R17 4.11244 0.00188 -0.00305 -0.02132 -0.02484 4.08760 R18 2.06819 0.00235 0.00067 0.00752 0.00820 2.07639 R19 2.04963 0.00123 0.00012 0.00058 0.00070 2.05033 R20 2.79906 0.01947 0.00186 0.00235 0.00420 2.80326 A1 2.11015 -0.00187 0.00002 0.00168 0.00170 2.11185 A2 2.11476 0.00072 -0.00029 -0.00341 -0.00371 2.11105 A3 2.05823 0.00116 0.00027 0.00173 0.00200 2.06023 A4 2.11855 -0.00150 -0.00008 0.00157 0.00150 2.12005 A5 2.11590 -0.00019 -0.00013 -0.00256 -0.00269 2.11320 A6 2.04869 0.00168 0.00021 0.00099 0.00120 2.04989 A7 2.05384 0.00225 0.00015 -0.00309 -0.00295 2.05090 A8 2.08842 0.01175 -0.00120 -0.01517 -0.01637 2.07205 A9 2.12998 -0.01366 0.00072 0.01755 0.01823 2.14821 A10 2.07211 0.00474 0.00016 0.00041 0.00057 2.07268 A11 2.10370 -0.01545 0.00023 0.00779 0.00803 2.11173 A12 2.09865 0.01061 -0.00035 -0.00839 -0.00874 2.08991 A13 2.11580 -0.00194 -0.00020 -0.00074 -0.00094 2.11486 A14 2.05215 0.00107 0.00036 0.00306 0.00342 2.05558 A15 2.11494 0.00092 -0.00020 -0.00233 -0.00253 2.11241 A16 2.09477 -0.00159 -0.00013 0.00015 0.00002 2.09479 A17 2.06549 0.00084 0.00035 0.00246 0.00281 2.06830 A18 2.12292 0.00075 -0.00022 -0.00261 -0.00283 2.12009 A19 2.11868 0.00534 -0.00142 -0.00452 -0.00626 2.11242 A20 2.15383 -0.00620 -0.00010 -0.01129 -0.01188 2.14195 A21 1.62743 0.00095 -0.00178 -0.00395 -0.00604 1.62139 A22 1.98579 -0.00030 0.00041 0.00684 0.00678 1.99258 A23 1.73632 -0.00631 0.00075 -0.01002 -0.00935 1.72697 A24 2.10139 -0.00488 -0.00245 -0.02189 -0.02577 2.07561 A25 2.08617 0.00039 -0.00273 -0.02212 -0.02629 2.05988 A26 1.94672 -0.00122 -0.00052 0.00350 0.00118 1.94789 A27 2.18186 0.00181 -0.00320 -0.02547 -0.02866 2.15320 A28 2.12689 0.00623 0.00082 0.00910 0.00932 2.13621 A29 1.80907 0.00741 -0.00533 -0.00721 -0.01179 1.79728 D1 0.01785 0.00008 -0.00036 0.00028 -0.00010 0.01774 D2 -3.13428 -0.00145 0.00046 0.00037 0.00079 -3.13348 D3 -3.13412 0.00084 -0.00101 0.00009 -0.00092 -3.13504 D4 -0.00305 -0.00069 -0.00019 0.00018 -0.00002 -0.00308 D5 -0.00245 0.00106 0.00035 0.00056 0.00092 -0.00153 D6 3.13627 0.00012 0.00034 -0.00058 -0.00023 3.13604 D7 -3.13400 0.00032 0.00098 0.00077 0.00175 -3.13226 D8 0.00472 -0.00061 0.00097 -0.00037 0.00059 0.00532 D9 0.00322 -0.00207 0.00107 -0.00064 0.00044 0.00367 D10 -2.98319 -0.00311 0.00345 0.00276 0.00611 -2.97708 D11 -3.12823 -0.00058 0.00028 -0.00070 -0.00040 -3.12863 D12 0.16854 -0.00162 0.00266 0.00269 0.00527 0.17381 D13 -0.03813 0.00278 -0.00174 0.00016 -0.00158 -0.03970 D14 -3.03859 0.00273 -0.00207 0.00233 0.00027 -3.03831 D15 2.94436 0.00629 -0.00435 -0.00647 -0.01089 2.93346 D16 -0.05610 0.00625 -0.00468 -0.00430 -0.00904 -0.06515 D17 -2.64428 0.01234 0.00676 0.05014 0.05641 -2.58788 D18 -0.10940 0.00142 -0.00496 -0.02331 -0.02781 -0.13721 D19 0.65948 0.00965 0.00930 0.05575 0.06459 0.72407 D20 -3.08882 -0.00126 -0.00242 -0.01769 -0.01962 -3.10844 D21 0.05453 -0.00182 0.00180 0.00066 0.00244 0.05697 D22 -3.11264 0.00000 0.00032 0.00008 0.00039 -3.11224 D23 3.05541 -0.00394 0.00218 -0.00016 0.00200 3.05741 D24 -0.11175 -0.00212 0.00070 -0.00074 -0.00005 -0.11180 D25 2.86304 0.00330 -0.00170 -0.00288 -0.00460 2.85844 D26 -0.53133 -0.00249 -0.00772 -0.04670 -0.05460 -0.58593 D27 1.06229 0.00913 -0.00114 0.01247 0.01151 1.07380 D28 -0.13527 0.00377 -0.00208 -0.00141 -0.00350 -0.13877 D29 2.75355 -0.00202 -0.00810 -0.04524 -0.05350 2.70004 D30 -1.93602 0.00959 -0.00152 0.01394 0.01261 -1.92341 D31 -0.03423 0.00002 -0.00108 -0.00105 -0.00212 -0.03635 D32 3.11032 0.00098 -0.00107 0.00012 -0.00094 3.10938 D33 3.13385 -0.00187 0.00045 -0.00053 -0.00009 3.13376 D34 -0.00478 -0.00090 0.00046 0.00064 0.00109 -0.00369 D35 -1.13985 0.01155 -0.01550 -0.03182 -0.04746 -1.18731 D36 3.00398 0.00694 -0.01376 -0.02451 -0.03812 2.96586 D37 -1.81234 0.00574 0.00033 0.00301 0.00409 -1.80825 D38 -1.36433 0.00887 -0.00424 -0.00899 -0.01396 -1.37830 Item Value Threshold Converged? Maximum Force 0.020339 0.000450 NO RMS Force 0.006568 0.000300 NO Maximum Displacement 0.254403 0.001800 NO RMS Displacement 0.043971 0.001200 NO Predicted change in Energy=-2.661195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.779148 -1.116331 -0.392902 2 6 0 -1.608566 -1.547428 0.158795 3 6 0 -0.613088 -0.623046 0.621028 4 6 0 -0.899915 0.799342 0.484006 5 6 0 -2.133486 1.201036 -0.147707 6 6 0 -3.049349 0.281245 -0.551285 7 1 0 -3.532126 -1.825868 -0.735709 8 1 0 -1.398743 -2.609306 0.272895 9 1 0 -2.318982 2.268673 -0.267059 10 1 0 -3.993612 0.579641 -1.000987 11 8 0 3.259372 -0.338203 -0.021190 12 6 0 0.058369 1.754859 0.793447 13 1 0 -0.045100 2.780749 0.455496 14 1 0 0.779964 1.620910 1.578175 15 6 0 0.646214 -1.118139 0.992097 16 1 0 1.204190 -0.607547 1.789136 17 1 0 0.777359 -2.194158 1.038834 18 16 0 1.878675 -0.173055 -0.395400 19 8 0 1.210886 1.148304 -0.488174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363992 0.000000 3 C 2.441966 1.434964 0.000000 4 C 2.823169 2.472909 1.457474 0.000000 5 C 2.418097 2.814879 2.495964 1.442954 0.000000 6 C 1.432240 2.433950 2.850864 2.441376 1.359301 7 H 1.089924 2.139567 3.436321 3.912539 3.385866 8 H 2.139574 1.088407 2.164181 3.451416 3.903263 9 H 3.418456 3.904955 3.472867 2.176415 1.090184 10 H 2.172789 3.399700 3.937681 3.438667 2.138759 11 O 6.099784 5.019108 3.935673 4.341531 5.609650 12 C 4.207453 3.753207 2.476896 1.388191 2.448820 13 H 4.835497 4.611462 3.454827 2.158123 2.687136 14 H 4.903561 4.214035 2.809282 2.166605 3.412206 15 C 3.694770 2.441868 1.403086 2.515035 3.795321 16 H 4.570244 3.384226 2.160374 2.847799 4.261738 17 H 3.982501 2.623998 2.139228 3.475934 4.626903 18 S 4.752377 3.789048 2.728461 3.072372 4.248165 19 O 4.588901 3.954093 2.773966 2.349976 3.362071 6 7 8 9 10 6 C 0.000000 7 H 2.169564 0.000000 8 H 3.429148 2.486440 0.000000 9 H 2.136374 4.296116 4.993302 0.000000 10 H 1.087614 2.463699 4.304126 2.489150 0.000000 11 O 6.361184 6.989143 5.190609 6.162327 7.376192 12 C 3.692933 5.296374 4.630344 2.653389 4.584723 13 H 4.035671 5.899088 5.560430 2.440255 4.749417 14 H 4.581806 5.985688 4.934091 3.664417 5.524794 15 C 4.242345 4.576540 2.631099 4.674222 5.327553 16 H 4.935597 5.503802 3.616806 4.991324 6.017586 17 H 4.826985 4.675072 2.344020 5.586550 5.883620 18 S 4.951374 5.667836 4.138043 4.857862 5.951221 19 O 4.348031 5.603850 4.637782 3.709998 5.260528 11 12 13 14 15 11 O 0.000000 12 C 3.910365 0.000000 13 H 4.568875 1.085066 0.000000 14 H 3.541688 1.074449 1.812833 0.000000 15 C 2.909234 2.939241 3.995896 2.804241 0.000000 16 H 2.752017 2.808071 3.849659 2.278266 1.098777 17 H 3.275455 4.021429 5.076063 3.853004 1.084988 18 S 1.440011 2.905808 3.626278 2.884523 2.082616 19 O 2.573727 1.827226 2.265588 2.163065 2.765288 16 17 18 19 16 H 0.000000 17 H 1.806231 0.000000 18 S 2.327210 2.711970 0.000000 19 O 2.875621 3.700236 1.483421 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 -2.761195 -1.055632 -0.394436 2 6 0 -1.583785 -1.532836 0.102009 3 6 0 -0.552582 -0.648620 0.564506 4 6 0 -0.810398 0.783892 0.489209 5 6 0 -2.054019 1.236103 -0.086141 6 6 0 -3.003668 0.352522 -0.492526 7 1 0 -3.541216 -1.735031 -0.737829 8 1 0 -1.395234 -2.602618 0.170156 9 1 0 -2.218297 2.311296 -0.160129 10 1 0 -3.954743 0.688331 -0.899458 11 8 0 3.302702 -0.425790 -0.194874 12 6 0 0.179431 1.705741 0.801473 13 1 0 0.089077 2.745573 0.504906 14 1 0 0.922678 1.526644 1.556422 15 6 0 0.706149 -1.184979 0.875260 16 1 0 1.301353 -0.716981 1.671514 17 1 0 0.813576 -2.264632 0.878216 18 16 0 1.914868 -0.216262 -0.516815 19 8 0 1.275463 1.122099 -0.538986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1846521 0.7175023 0.6045436 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 341.0070987746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.012909 -0.000604 0.004704 Ang= -1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100621270538E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9997 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 -0.005908182 0.003360439 -0.002824631 2 6 0.000214987 -0.001264243 0.001722588 3 6 -0.022554360 0.025118278 -0.008481092 4 6 -0.026819373 -0.040518260 -0.000946700 5 6 0.008820645 0.002771060 0.007948963 6 6 -0.005671605 -0.009376568 -0.002603493 7 1 -0.000338190 -0.000354759 0.000156170 8 1 -0.000875165 -0.001199761 -0.000451574 9 1 0.000200809 0.000275836 -0.000444252 10 1 -0.000242795 -0.000002028 -0.000487919 11 8 -0.002850675 -0.003150474 0.009338934 12 6 0.043819155 0.002428152 -0.026146752 13 1 -0.000873832 0.002341585 0.000801465 14 1 0.001888731 0.001566179 0.008420917 15 6 0.026232635 0.018538258 0.003051756 16 1 -0.004945180 -0.006483153 0.008158472 17 1 0.004656933 0.000265388 -0.002346269 18 16 0.010623607 -0.028347477 -0.017665121 19 8 -0.025378144 0.034031547 0.022798539 ------------------------------------------------------------------- Cartesian Forces: Max 0.043819155 RMS 0.014180374 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 0.039599643 RMS 0.010956035 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 11 10 12 14 15 16 17 18 DE= -1.81D-03 DEPred=-2.66D-03 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.3784D-01 6.3083D-01 Trust test= 6.81D-01 RLast= 2.10D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00699 0.01432 0.01639 0.01681 Eigenvalues --- 0.01857 0.02008 0.02019 0.02081 0.02177 Eigenvalues --- 0.02382 0.02755 0.03057 0.04120 0.04702 Eigenvalues --- 0.06431 0.11564 0.14300 0.15675 0.15969 Eigenvalues --- 0.15996 0.16000 0.16000 0.16098 0.20002 Eigenvalues --- 0.21754 0.22003 0.22194 0.23575 0.24253 Eigenvalues --- 0.27175 0.29655 0.33997 0.34737 0.34787 Eigenvalues --- 0.34899 0.35033 0.35087 0.35514 0.35578 Eigenvalues --- 0.35682 0.36844 0.37716 0.43583 0.49501 Eigenvalues --- 0.51631 0.53802 0.79223 0.97559 1.08212 Eigenvalues --- 2.72530 RFO step: Lambda=-1.05219120D-02 EMin= 2.89651342D-03 Quartic linear search produced a step of 0.25114. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.04821341 RMS(Int)= 0.00566218 Iteration 2 RMS(Cart)= 0.01087244 RMS(Int)= 0.00078127 Iteration 3 RMS(Cart)= 0.00005876 RMS(Int)= 0.00077995 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00077995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57757 0.00680 0.00080 0.00572 0.00652 2.58409 R2 2.70654 -0.00055 -0.00195 -0.01037 -0.01233 2.69421 R3 2.05966 0.00042 -0.00007 -0.00043 -0.00050 2.05916 R4 2.71169 0.00480 -0.00305 -0.02096 -0.02400 2.68769 R5 2.05679 0.00095 -0.00014 -0.00091 -0.00105 2.05574 R6 2.75423 -0.03733 0.00297 0.00198 0.00496 2.75918 R7 2.65145 0.02128 0.00128 0.00721 0.00849 2.65993 R8 2.72679 -0.00573 -0.00136 -0.01190 -0.01325 2.71353 R9 2.62330 0.02435 0.00072 0.00692 0.00764 2.63094 R10 2.56871 0.01129 0.00012 0.00286 0.00296 2.57167 R11 2.06015 0.00028 -0.00011 -0.00055 -0.00066 2.05949 R12 2.05529 0.00041 0.00004 -0.00010 -0.00006 2.05523 R13 2.72123 0.00005 0.00103 0.00728 0.00831 2.72954 R14 2.05048 0.00205 0.00018 0.00061 0.00079 2.05127 R15 2.03041 0.00414 -0.00212 -0.00832 -0.00906 2.02135 R16 3.45296 -0.02293 -0.03600 -0.21719 -0.25206 3.20090 R17 4.08760 0.00224 -0.00624 -0.04684 -0.05467 4.03293 R18 2.07639 0.00039 0.00206 0.00748 0.00954 2.08592 R19 2.05033 0.00020 0.00018 -0.00058 -0.00040 2.04993 R20 2.80326 0.03104 0.00106 0.01766 0.01871 2.82197 A1 2.11185 -0.00283 0.00043 0.00221 0.00263 2.11448 A2 2.11105 0.00130 -0.00093 -0.00551 -0.00644 2.10461 A3 2.06023 0.00153 0.00050 0.00326 0.00377 2.06399 A4 2.12005 -0.00435 0.00038 -0.00214 -0.00175 2.11830 A5 2.11320 0.00092 -0.00068 -0.00203 -0.00272 2.11048 A6 2.04989 0.00343 0.00030 0.00420 0.00449 2.05438 A7 2.05090 0.00469 -0.00074 0.00054 -0.00022 2.05067 A8 2.07205 0.02655 -0.00411 -0.01290 -0.01705 2.05500 A9 2.14821 -0.03128 0.00458 0.00977 0.01424 2.16245 A10 2.07268 0.00995 0.00014 0.00438 0.00453 2.07721 A11 2.11173 -0.03960 0.00202 -0.00443 -0.00243 2.10931 A12 2.08991 0.02922 -0.00220 -0.00095 -0.00318 2.08673 A13 2.11486 -0.00513 -0.00024 -0.00515 -0.00538 2.10947 A14 2.05558 0.00248 0.00086 0.00713 0.00798 2.06356 A15 2.11241 0.00268 -0.00064 -0.00205 -0.00268 2.10973 A16 2.09479 -0.00233 0.00000 -0.00016 -0.00017 2.09462 A17 2.06830 0.00105 0.00071 0.00433 0.00504 2.07334 A18 2.12009 0.00128 -0.00071 -0.00418 -0.00488 2.11521 A19 2.11242 0.01123 -0.00157 -0.00735 -0.00979 2.10263 A20 2.14195 -0.00801 -0.00298 -0.01561 -0.01999 2.12196 A21 1.62139 -0.01545 -0.00152 -0.02566 -0.02827 1.59312 A22 1.99258 -0.00367 0.00170 0.00554 0.00579 1.99837 A23 1.72697 0.00596 -0.00235 0.00343 0.00074 1.72772 A24 2.07561 -0.00348 -0.00647 -0.03138 -0.04044 2.03517 A25 2.05988 0.00477 -0.00660 -0.02914 -0.03834 2.02154 A26 1.94789 -0.00382 0.00030 0.00098 -0.00231 1.94558 A27 2.15320 0.00677 -0.00720 -0.03995 -0.04715 2.10605 A28 2.13621 -0.00353 0.00234 -0.00499 -0.00367 2.13254 A29 1.79728 0.00143 -0.00296 -0.02482 -0.02653 1.77075 D1 0.01774 0.00141 -0.00003 0.00332 0.00325 0.02099 D2 -3.13348 0.00034 0.00020 0.00607 0.00619 -3.12729 D3 -3.13504 0.00104 -0.00023 -0.00033 -0.00055 -3.13559 D4 -0.00308 -0.00004 -0.00001 0.00242 0.00239 -0.00069 D5 -0.00153 0.00066 0.00023 -0.00159 -0.00134 -0.00287 D6 3.13604 -0.00086 -0.00006 -0.00312 -0.00317 3.13287 D7 -3.13226 0.00103 0.00044 0.00202 0.00245 -3.12981 D8 0.00532 -0.00049 0.00015 0.00048 0.00061 0.00593 D9 0.00367 -0.00258 0.00011 0.00018 0.00031 0.00397 D10 -2.97708 0.00072 0.00154 0.01642 0.01775 -2.95933 D11 -3.12863 -0.00153 -0.00010 -0.00245 -0.00250 -3.13113 D12 0.17381 0.00177 0.00132 0.01379 0.01494 0.18875 D13 -0.03970 0.00146 -0.00040 -0.00542 -0.00583 -0.04553 D14 -3.03831 0.00240 0.00007 0.00275 0.00285 -3.03546 D15 2.93346 0.00394 -0.00274 -0.02473 -0.02765 2.90581 D16 -0.06515 0.00488 -0.00227 -0.01656 -0.01897 -0.08412 D17 -2.58788 0.00967 0.01417 0.06196 0.07501 -2.51287 D18 -0.13721 0.00444 -0.00698 -0.02739 -0.03326 -0.17047 D19 0.72407 0.00925 0.01622 0.08022 0.09533 0.81941 D20 -3.10844 0.00401 -0.00493 -0.00912 -0.01293 -3.12138 D21 0.05697 0.00034 0.00061 0.00712 0.00770 0.06467 D22 -3.11224 0.00180 0.00010 0.00433 0.00442 -3.10782 D23 3.05741 -0.00634 0.00050 -0.00125 -0.00082 3.05659 D24 -0.11180 -0.00488 -0.00001 -0.00404 -0.00409 -0.11589 D25 2.85844 -0.00190 -0.00116 -0.02046 -0.02166 2.83678 D26 -0.58593 -0.00430 -0.01371 -0.09059 -0.10489 -0.69082 D27 1.07380 -0.00132 0.00289 -0.00710 -0.00357 1.07023 D28 -0.13877 0.00068 -0.00088 -0.01264 -0.01356 -0.15234 D29 2.70004 -0.00171 -0.01344 -0.08277 -0.09679 2.60325 D30 -1.92341 0.00126 0.00317 0.00073 0.00453 -1.91888 D31 -0.03635 -0.00118 -0.00053 -0.00363 -0.00414 -0.04049 D32 3.10938 0.00039 -0.00024 -0.00207 -0.00228 3.10710 D33 3.13376 -0.00267 -0.00002 -0.00090 -0.00094 3.13282 D34 -0.00369 -0.00110 0.00027 0.00066 0.00091 -0.00278 D35 -1.18731 0.02262 -0.01192 -0.04360 -0.05586 -1.24318 D36 2.96586 0.01353 -0.00957 -0.03104 -0.04009 2.92578 D37 -1.80825 0.00873 0.00103 0.00824 0.01088 -1.79738 D38 -1.37830 0.01389 -0.00351 -0.01017 -0.01528 -1.39358 Item Value Threshold Converged? Maximum Force 0.039600 0.000450 NO RMS Force 0.010956 0.000300 NO Maximum Displacement 0.191274 0.001800 NO RMS Displacement 0.051972 0.001200 NO Predicted change in Energy=-4.833913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766052 -1.107250 -0.375117 2 6 0 -1.588073 -1.543210 0.165436 3 6 0 -0.592565 -0.628335 0.606797 4 6 0 -0.876899 0.796879 0.466070 5 6 0 -2.105976 1.203900 -0.154919 6 6 0 -3.031450 0.283736 -0.540613 7 1 0 -3.522325 -1.819454 -0.704019 8 1 0 -1.383998 -2.605821 0.277836 9 1 0 -2.290735 2.270370 -0.282390 10 1 0 -3.977697 0.587560 -0.982366 11 8 0 3.210062 -0.236985 0.014955 12 6 0 0.094380 1.750895 0.757245 13 1 0 -0.007606 2.768811 0.394305 14 1 0 0.754451 1.641614 1.591825 15 6 0 0.672725 -1.147271 0.939992 16 1 0 1.196105 -0.668891 1.785954 17 1 0 0.741547 -2.228671 0.990780 18 16 0 1.805606 -0.175743 -0.316808 19 8 0 1.111418 1.139545 -0.451467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367440 0.000000 3 C 2.432603 1.422263 0.000000 4 C 2.811085 2.464177 1.460098 0.000000 5 C 2.413628 2.813799 2.495538 1.435940 0.000000 6 C 1.425717 2.433018 2.845450 2.432862 1.360869 7 H 1.089661 2.138596 3.423521 3.900332 3.383523 8 H 2.140593 1.087853 2.155234 3.445425 3.901603 9 H 3.412160 3.903546 3.475187 2.174925 1.089836 10 H 2.170073 3.401166 3.932296 3.428809 2.137261 11 O 6.051732 4.975035 3.868257 4.239768 5.510469 12 C 4.199203 3.745934 2.480981 1.392233 2.443934 13 H 4.819220 4.598238 3.453684 2.156232 2.674650 14 H 4.880477 4.202989 2.817340 2.154578 3.380052 15 C 3.681888 2.422378 1.407577 2.530940 3.801054 16 H 4.534431 3.337987 2.142754 2.861454 4.263575 17 H 3.927659 2.564796 2.118578 3.471115 4.604732 18 S 4.665957 3.690472 2.609427 2.958838 4.150915 19 O 4.482040 3.855515 2.673739 2.216461 3.231672 6 7 8 9 10 6 C 0.000000 7 H 2.165888 0.000000 8 H 3.425420 2.480898 0.000000 9 H 2.135895 4.291998 4.991319 0.000000 10 H 1.087583 2.465473 4.302682 2.483477 0.000000 11 O 6.287789 6.953141 5.175508 6.052604 7.303315 12 C 3.688876 5.288028 4.625626 2.653200 4.578363 13 H 4.024091 5.883175 5.549297 2.432908 4.734418 14 H 4.552381 5.961603 4.933583 3.630589 5.489146 15 C 4.238029 4.555551 2.606900 4.685785 5.322736 16 H 4.918601 5.457778 3.561326 5.007530 6.000874 17 H 4.784648 4.606561 2.273427 5.572886 5.839154 18 S 4.863982 5.589147 4.053696 4.771233 5.871302 19 O 4.231278 5.503729 4.559249 3.589150 5.146419 11 12 13 14 15 11 O 0.000000 12 C 3.769634 0.000000 13 H 4.419514 1.085486 0.000000 14 H 3.470689 1.069654 1.812555 0.000000 15 C 2.849982 2.960954 4.012022 2.865213 0.000000 16 H 2.716432 2.850861 3.899154 2.360335 1.103823 17 H 3.318526 4.038602 5.088402 3.916698 1.084777 18 S 1.444408 2.791742 3.530413 2.837357 1.951110 19 O 2.552782 1.693842 2.149896 2.134137 2.712589 16 17 18 19 16 H 0.000000 17 H 1.808822 0.000000 18 S 2.244168 2.656410 0.000000 19 O 2.878136 3.682629 1.493324 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 -2.747722 -1.027366 -0.363153 2 6 0 -1.560498 -1.523480 0.099730 3 6 0 -0.517057 -0.660744 0.535333 4 6 0 -0.762095 0.777377 0.474933 5 6 0 -2.004974 1.249978 -0.067123 6 6 0 -2.976088 0.377213 -0.450767 7 1 0 -3.540661 -1.700241 -0.688497 8 1 0 -1.385362 -2.595840 0.152602 9 1 0 -2.161397 2.326342 -0.135772 10 1 0 -3.931586 0.729793 -0.832275 11 8 0 3.264694 -0.354099 -0.218153 12 6 0 0.251462 1.687129 0.763664 13 1 0 0.165260 2.723889 0.453861 14 1 0 0.945573 1.518364 1.559835 15 6 0 0.745122 -1.232316 0.783290 16 1 0 1.321981 -0.810860 1.624737 17 1 0 0.781773 -2.316470 0.780255 18 16 0 1.849070 -0.235442 -0.479393 19 8 0 1.191606 1.104767 -0.519335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2484067 0.7470655 0.6215172 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 343.8677582782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005193 -0.004531 0.001560 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129728653664E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 0.9996 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 -0.011299858 0.006184940 -0.005098685 2 6 0.000558126 -0.002268831 0.003263838 3 6 -0.043953354 0.036261629 -0.012990600 4 6 -0.050751456 -0.058893539 -0.000451192 5 6 0.014622396 0.004718164 0.012793793 6 6 -0.009350711 -0.016132323 -0.004079516 7 1 -0.000585589 -0.000362513 0.000053135 8 1 -0.001290741 -0.002003163 -0.000643188 9 1 0.000444480 0.000417660 -0.000435032 10 1 -0.000562871 -0.000158915 -0.000752395 11 8 -0.002691220 -0.004396360 0.015171232 12 6 0.060607686 0.008313422 -0.034588254 13 1 -0.002491091 0.005434593 0.002681173 14 1 0.003269278 0.003477648 0.012848023 15 6 0.036308770 0.022002845 0.016168518 16 1 -0.005895379 -0.009878490 0.014897839 17 1 0.008485727 -0.002065312 -0.003318896 18 16 0.032703008 -0.044309546 -0.042530109 19 8 -0.028127202 0.053658091 0.027010315 ------------------------------------------------------------------- Cartesian Forces: Max 0.060607686 RMS 0.022010099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055278298 RMS 0.016391099 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -2.91D-03 DEPred=-4.83D-03 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 4.0000D-01 1.0410D+00 Trust test= 6.02D-01 RLast= 3.47D-01 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.01026 0.01458 0.01635 0.01685 Eigenvalues --- 0.01865 0.02006 0.02018 0.02078 0.02175 Eigenvalues --- 0.02380 0.02917 0.03182 0.04457 0.05071 Eigenvalues --- 0.06885 0.11525 0.14209 0.15613 0.15952 Eigenvalues --- 0.15992 0.15999 0.16001 0.16083 0.19451 Eigenvalues --- 0.21251 0.21836 0.22003 0.23435 0.24335 Eigenvalues --- 0.26982 0.32046 0.33223 0.34737 0.34787 Eigenvalues --- 0.34900 0.35014 0.35089 0.35516 0.35547 Eigenvalues --- 0.35727 0.37232 0.38740 0.45682 0.49398 Eigenvalues --- 0.51628 0.54247 0.79621 1.05983 1.61731 Eigenvalues --- 3.38292 RFO step: Lambda=-1.55866386D-02 EMin= 3.27410266D-03 Quartic linear search produced a step of -0.14231. Maximum step size ( 0.400) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.07778060 RMS(Int)= 0.01247857 Iteration 2 RMS(Cart)= 0.02444946 RMS(Int)= 0.00106931 Iteration 3 RMS(Cart)= 0.00029895 RMS(Int)= 0.00104035 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00104035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58409 0.01103 -0.00093 0.00452 0.00358 2.58767 R2 2.69421 -0.00403 0.00175 -0.01507 -0.01332 2.68090 R3 2.05916 0.00063 0.00007 -0.00083 -0.00075 2.05841 R4 2.68769 0.00936 0.00342 -0.01953 -0.01612 2.67156 R5 2.05574 0.00165 0.00015 -0.00069 -0.00054 2.05521 R6 2.75918 -0.04504 -0.00071 0.00607 0.00536 2.76455 R7 2.65993 0.03783 -0.00121 -0.01533 -0.01654 2.64340 R8 2.71353 -0.00772 0.00189 -0.01090 -0.00900 2.70453 R9 2.63094 0.05528 -0.00109 0.02487 0.02379 2.65473 R10 2.57167 0.01811 -0.00042 0.00479 0.00438 2.57605 R11 2.05949 0.00038 0.00009 -0.00091 -0.00082 2.05867 R12 2.05523 0.00075 0.00001 0.00064 0.00065 2.05588 R13 2.72954 0.00105 -0.00118 0.01120 0.01001 2.73955 R14 2.05127 0.00443 -0.00011 0.00154 0.00143 2.05270 R15 2.02135 0.01149 0.00129 -0.00478 -0.00228 2.01907 R16 3.20090 -0.00389 0.03587 -0.35715 -0.32062 2.88028 R17 4.03293 0.00286 0.00778 -0.09200 -0.08532 3.94762 R18 2.08592 0.00434 -0.00136 0.01210 0.01074 2.09667 R19 2.04993 0.00244 0.00006 0.00001 0.00007 2.05000 R20 2.82197 0.05438 -0.00266 0.01155 0.00889 2.83086 A1 2.11448 -0.00497 -0.00037 0.00108 0.00070 2.11518 A2 2.10461 0.00255 0.00092 -0.00922 -0.00830 2.09631 A3 2.06399 0.00244 -0.00054 0.00813 0.00760 2.07159 A4 2.11830 -0.00399 0.00025 0.00003 0.00026 2.11857 A5 2.11048 0.00008 0.00039 -0.00581 -0.00542 2.10506 A6 2.05438 0.00389 -0.00064 0.00575 0.00512 2.05950 A7 2.05067 0.00577 0.00003 0.00075 0.00076 2.05143 A8 2.05500 0.03457 0.00243 -0.02552 -0.02309 2.03190 A9 2.16245 -0.03951 -0.00203 0.02167 0.01960 2.18204 A10 2.07721 0.01002 -0.00064 0.00017 -0.00050 2.07671 A11 2.10931 -0.03504 0.00035 0.01114 0.01144 2.12075 A12 2.08673 0.02506 0.00045 -0.01343 -0.01300 2.07373 A13 2.10947 -0.00345 0.00077 -0.00229 -0.00153 2.10794 A14 2.06356 0.00138 -0.00114 0.00920 0.00804 2.07160 A15 2.10973 0.00217 0.00038 -0.00664 -0.00628 2.10345 A16 2.09462 -0.00313 0.00002 0.00055 0.00057 2.09519 A17 2.07334 0.00118 -0.00072 0.00771 0.00698 2.08033 A18 2.11521 0.00194 0.00069 -0.00828 -0.00759 2.10762 A19 2.10263 0.00777 0.00139 -0.01741 -0.01816 2.08447 A20 2.12196 -0.01455 0.00284 -0.05434 -0.05581 2.06615 A21 1.59312 0.03716 0.00402 0.03988 0.04354 1.63666 A22 1.99837 0.00113 -0.00082 0.01996 0.01518 2.01355 A23 1.72772 -0.02326 -0.00011 -0.04189 -0.04192 1.68579 A24 2.03517 -0.00558 0.00576 -0.05746 -0.05399 1.98118 A25 2.02154 0.00946 0.00546 -0.05376 -0.05061 1.97094 A26 1.94558 -0.00749 0.00033 0.00462 0.00131 1.94689 A27 2.10605 0.01095 0.00671 -0.05861 -0.05190 2.05415 A28 2.13254 0.03239 0.00052 0.04047 0.03855 2.17109 A29 1.77075 0.03212 0.00378 0.02873 0.03520 1.80596 D1 0.02099 0.00033 -0.00046 0.00971 0.00920 0.03019 D2 -3.12729 -0.00290 -0.00088 0.00531 0.00439 -3.12291 D3 -3.13559 0.00184 0.00008 0.00895 0.00901 -3.12657 D4 -0.00069 -0.00139 -0.00034 0.00455 0.00420 0.00351 D5 -0.00287 0.00239 0.00019 -0.00291 -0.00269 -0.00556 D6 3.13287 0.00055 0.00045 -0.00826 -0.00777 3.12510 D7 -3.12981 0.00090 -0.00035 -0.00202 -0.00238 -3.13219 D8 0.00593 -0.00093 -0.00009 -0.00737 -0.00746 -0.00153 D9 0.00397 -0.00511 -0.00004 -0.01484 -0.01483 -0.01086 D10 -2.95933 -0.00575 -0.00253 0.00089 -0.00177 -2.96110 D11 -3.13113 -0.00197 0.00036 -0.01053 -0.01011 -3.14124 D12 0.18875 -0.00261 -0.00213 0.00520 0.00296 0.19171 D13 -0.04553 0.00690 0.00083 0.01344 0.01430 -0.03124 D14 -3.03546 0.00433 -0.00041 0.03071 0.03045 -3.00502 D15 2.90581 0.01619 0.00394 -0.00876 -0.00497 2.90084 D16 -0.08412 0.01363 0.00270 0.00851 0.01118 -0.07294 D17 -2.51287 0.01795 -0.01067 0.11628 0.10429 -2.40858 D18 -0.17047 0.01044 0.00473 -0.00595 0.00006 -0.17041 D19 0.81941 0.01156 -0.01357 0.13586 0.12102 0.94042 D20 -3.12138 0.00406 0.00184 0.01363 0.01679 -3.10459 D21 0.06467 -0.00460 -0.00110 -0.00747 -0.00861 0.05606 D22 -3.10782 -0.00084 -0.00063 0.00235 0.00173 -3.10609 D23 3.05659 -0.00737 0.00012 -0.02236 -0.02219 3.03441 D24 -0.11589 -0.00361 0.00058 -0.01253 -0.01184 -0.12774 D25 2.83678 0.01546 0.00308 -0.00179 0.00048 2.83726 D26 -0.69082 -0.00161 0.01493 -0.15681 -0.14127 -0.83209 D27 1.07023 0.01910 0.00051 0.02550 0.02617 1.09640 D28 -0.15234 0.01421 0.00193 0.01439 0.01553 -0.13680 D29 2.60325 -0.00286 0.01377 -0.14063 -0.12622 2.47703 D30 -1.91888 0.01786 -0.00064 0.04167 0.04122 -1.87766 D31 -0.04049 0.00026 0.00059 0.00189 0.00253 -0.03796 D32 3.10710 0.00215 0.00033 0.00732 0.00764 3.11474 D33 3.13282 -0.00358 0.00013 -0.00847 -0.00825 3.12456 D34 -0.00278 -0.00170 -0.00013 -0.00305 -0.00315 -0.00593 D35 -1.24318 0.02119 0.00795 0.00440 0.01036 -1.23281 D36 2.92578 0.00873 0.00570 0.01934 0.02634 2.95212 D37 -1.79738 0.01337 -0.00155 0.04858 0.04751 -1.74987 D38 -1.39358 0.02297 0.00218 0.04170 0.04340 -1.35018 Item Value Threshold Converged? Maximum Force 0.055278 0.000450 NO RMS Force 0.016391 0.000300 NO Maximum Displacement 0.367137 0.001800 NO RMS Displacement 0.075930 0.001200 NO Predicted change in Energy=-8.700231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762858 -1.104000 -0.352932 2 6 0 -1.586370 -1.554146 0.184027 3 6 0 -0.583224 -0.656581 0.616125 4 6 0 -0.841475 0.774455 0.456043 5 6 0 -2.064164 1.194116 -0.158105 6 6 0 -3.006631 0.282264 -0.530333 7 1 0 -3.527437 -1.813751 -0.666241 8 1 0 -1.402360 -2.619763 0.299812 9 1 0 -2.236716 2.259634 -0.305392 10 1 0 -3.946500 0.603218 -0.974430 11 8 0 3.212113 -0.042704 -0.007710 12 6 0 0.155392 1.732697 0.704136 13 1 0 0.036883 2.739500 0.313979 14 1 0 0.720509 1.655461 1.607603 15 6 0 0.657290 -1.217424 0.937513 16 1 0 1.111741 -0.790392 1.855187 17 1 0 0.634946 -2.301479 0.971301 18 16 0 1.806541 -0.080187 -0.360718 19 8 0 1.065238 1.220762 -0.406367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369336 0.000000 3 C 2.426944 1.413731 0.000000 4 C 2.806198 2.459928 1.462937 0.000000 5 C 2.409869 2.810389 2.493531 1.431175 0.000000 6 C 1.418670 2.428962 2.840545 2.429628 1.363185 7 H 1.089262 2.134968 3.413487 3.895218 3.383288 8 H 2.138824 1.087569 2.150610 3.443794 3.897865 9 H 3.404867 3.899667 3.476714 2.175371 1.089402 10 H 2.168377 3.400949 3.927923 3.422974 2.135119 11 O 6.078307 5.034547 3.894946 4.161057 5.421388 12 C 4.204810 3.756007 2.502389 1.404821 2.441302 13 H 4.801647 4.592084 3.465428 2.157104 2.650561 14 H 4.857177 4.201171 2.833423 2.131210 3.329410 15 C 3.657257 2.390635 1.398825 2.538837 3.797660 16 H 4.470644 3.264338 2.103827 2.867299 4.251822 17 H 3.838310 2.472358 2.077445 3.450605 4.558502 18 S 4.682698 3.739138 2.645265 2.899914 4.080105 19 O 4.479028 3.883260 2.699506 2.139742 3.139347 6 7 8 9 10 6 C 0.000000 7 H 2.164022 0.000000 8 H 3.418273 2.469588 0.000000 9 H 2.133860 4.288198 4.987077 0.000000 10 H 1.087927 2.472314 4.299296 2.472789 0.000000 11 O 6.249122 6.999415 5.294258 5.922763 7.252414 12 C 3.691349 5.293247 4.640472 2.649337 4.573710 13 H 4.001731 5.864922 5.549173 2.404817 4.700110 14 H 4.510877 5.937242 4.949185 3.573479 5.436458 15 C 4.222316 4.521015 2.572038 4.691483 5.307084 16 H 4.878759 5.378367 3.476564 5.018259 5.961097 17 H 4.710808 4.499428 2.168598 5.538965 5.763052 18 S 4.829779 5.616931 4.145214 4.671803 5.825904 19 O 4.180462 5.510760 4.619238 3.462997 5.081493 11 12 13 14 15 11 O 0.000000 12 C 3.605874 0.000000 13 H 4.233938 1.086241 0.000000 14 H 3.420686 1.068445 1.820974 0.000000 15 C 2.966569 3.001596 4.053510 2.950675 0.000000 16 H 2.905338 2.933513 3.998847 2.489288 1.109508 17 H 3.564031 4.071354 5.118712 4.008687 1.084812 18 S 1.449708 2.673342 3.396695 2.840110 2.073521 19 O 2.522766 1.524177 1.970527 2.088989 2.813749 16 17 18 19 16 H 0.000000 17 H 1.814379 0.000000 18 S 2.428451 2.842719 0.000000 19 O 3.026801 3.806481 1.498026 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 -2.791727 -0.918693 -0.386200 2 6 0 -1.633210 -1.496928 0.059404 3 6 0 -0.549382 -0.714433 0.519464 4 6 0 -0.704460 0.739953 0.489559 5 6 0 -1.914240 1.297836 -0.033376 6 6 0 -2.936422 0.491639 -0.437681 7 1 0 -3.619134 -1.541950 -0.723007 8 1 0 -1.526127 -2.579041 0.078634 9 1 0 -2.011105 2.381718 -0.084482 10 1 0 -3.865433 0.916457 -0.811920 11 8 0 3.255201 -0.325170 -0.218252 12 6 0 0.370741 1.598941 0.771705 13 1 0 0.314092 2.641354 0.471566 14 1 0 0.962170 1.404070 1.639928 15 6 0 0.656398 -1.388847 0.738486 16 1 0 1.176259 -1.075843 1.667346 17 1 0 0.553368 -2.467362 0.683652 18 16 0 1.838476 -0.230691 -0.510855 19 8 0 1.196563 1.119525 -0.416274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2450950 0.7542234 0.6246124 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 344.5028703443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.023785 0.000341 0.013869 Ang= -3.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.140498005246E-01 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 0.9996 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 -0.013696627 0.005467604 -0.005959657 2 6 -0.004466223 -0.004105976 0.002401868 3 6 -0.047937088 0.048594678 -0.021326408 4 6 -0.067121190 -0.064561130 0.001608344 5 6 0.018005738 0.004674661 0.014363162 6 6 -0.012283055 -0.016364482 -0.005094291 7 1 -0.001175059 -0.000216663 -0.000396369 8 1 -0.001313300 -0.002525999 -0.000673471 9 1 0.000646037 0.000682317 0.000008036 10 1 -0.000782556 -0.000572500 -0.000582789 11 8 -0.007431900 -0.006517303 0.013213541 12 6 0.045777731 0.016284085 -0.019522882 13 1 -0.007384669 0.013304634 0.007088489 14 1 0.006360257 0.005462498 0.015921910 15 6 0.049678130 0.033856596 0.018826549 16 1 0.000633256 -0.010548327 0.001681386 17 1 0.017189005 -0.001618511 -0.006555696 18 16 0.034425714 -0.071734192 -0.020042537 19 8 -0.009124201 0.050438010 0.005040816 ------------------------------------------------------------------- Cartesian Forces: Max 0.071734192 RMS 0.023887290 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 0.091618103 RMS 0.024352500 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.08D-03 DEPred=-8.70D-03 R= 1.24D-01 Trust test= 1.24D-01 RLast= 4.51D-01 DXMaxT set to 4.00D-01 ITU= 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00431 0.01433 0.01633 0.01684 0.01868 Eigenvalues --- 0.02002 0.02015 0.02071 0.02173 0.02375 Eigenvalues --- 0.02670 0.03216 0.04164 0.05086 0.05565 Eigenvalues --- 0.07506 0.11738 0.13925 0.15504 0.15930 Eigenvalues --- 0.15998 0.15999 0.16005 0.16113 0.18861 Eigenvalues --- 0.21837 0.21998 0.22602 0.24065 0.24430 Eigenvalues --- 0.28775 0.31010 0.33386 0.34655 0.34748 Eigenvalues --- 0.34802 0.34913 0.35083 0.35532 0.35711 Eigenvalues --- 0.36059 0.36642 0.37456 0.44286 0.49370 Eigenvalues --- 0.51637 0.54045 0.80048 1.06019 1.10432 Eigenvalues --- 2.85351 RFO step: Lambda=-2.64790065D-02 EMin= 4.31213883D-03 Quartic linear search produced a step of -0.43829. Iteration 1 RMS(Cart)= 0.08801561 RMS(Int)= 0.00301711 Iteration 2 RMS(Cart)= 0.00416829 RMS(Int)= 0.00057218 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00057212 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58767 0.01706 -0.00157 0.00930 0.00772 2.59539 R2 2.68090 0.00212 0.00584 0.00245 0.00825 2.68915 R3 2.05841 0.00108 0.00033 0.00026 0.00059 2.05900 R4 2.67156 0.01491 0.00707 -0.00167 0.00541 2.67698 R5 2.05521 0.00218 0.00024 0.00031 0.00055 2.05575 R6 2.76455 -0.07102 -0.00235 -0.03181 -0.03412 2.73042 R7 2.64340 0.05437 0.00725 0.01688 0.02413 2.66752 R8 2.70453 -0.01190 0.00395 -0.01137 -0.00741 2.69712 R9 2.65473 0.04967 -0.01043 0.01385 0.00343 2.65815 R10 2.57605 0.02401 -0.00192 0.01120 0.00926 2.58530 R11 2.05867 0.00056 0.00036 -0.00024 0.00012 2.05879 R12 2.05588 0.00075 -0.00029 0.00026 -0.00003 2.05586 R13 2.73955 -0.00416 -0.00439 0.00054 -0.00384 2.73571 R14 2.05270 0.01059 -0.00063 0.00901 0.00838 2.06108 R15 2.01907 0.00874 0.00100 -0.00093 -0.00034 2.01873 R16 2.88028 0.01901 0.14053 0.06855 0.20891 3.08918 R17 3.94762 0.00561 0.03739 0.07263 0.11035 4.05797 R18 2.09667 -0.00241 -0.00471 -0.00380 -0.00851 2.08816 R19 2.05000 0.00106 -0.00003 -0.00523 -0.00526 2.04474 R20 2.83086 0.08111 -0.00389 0.03436 0.03047 2.86132 A1 2.11518 -0.00566 -0.00031 0.00122 0.00086 2.11604 A2 2.09631 0.00349 0.00364 -0.00295 0.00070 2.09701 A3 2.07159 0.00213 -0.00333 0.00184 -0.00148 2.07012 A4 2.11857 -0.01081 -0.00012 -0.01113 -0.01125 2.10731 A5 2.10506 0.00345 0.00237 -0.00010 0.00225 2.10732 A6 2.05950 0.00736 -0.00224 0.01114 0.00889 2.06839 A7 2.05143 0.00955 -0.00033 0.00566 0.00527 2.05670 A8 2.03190 0.06546 0.01012 0.05015 0.06026 2.09216 A9 2.18204 -0.07607 -0.00859 -0.05090 -0.05986 2.12218 A10 2.07671 0.02100 0.00022 0.01845 0.01875 2.09546 A11 2.12075 -0.09162 -0.00501 -0.06051 -0.06557 2.05518 A12 2.07373 0.06951 0.00570 0.04269 0.04836 2.12209 A13 2.10794 -0.01079 0.00067 -0.01488 -0.01422 2.09373 A14 2.07160 0.00459 -0.00353 0.01058 0.00707 2.07867 A15 2.10345 0.00619 0.00275 0.00444 0.00720 2.11065 A16 2.09519 -0.00358 -0.00025 0.00129 0.00099 2.09618 A17 2.08033 0.00092 -0.00306 0.00122 -0.00181 2.07851 A18 2.10762 0.00263 0.00333 -0.00257 0.00078 2.10839 A19 2.08447 0.01772 0.00796 0.02002 0.02868 2.11315 A20 2.06615 -0.00765 0.02446 -0.02298 0.00356 2.06971 A21 1.63666 -0.01637 -0.01908 0.04405 0.02462 1.66129 A22 2.01355 -0.00925 -0.00665 -0.02274 -0.02748 1.98606 A23 1.68579 0.02926 0.01837 -0.00088 0.01674 1.70253 A24 1.98118 0.00669 0.02366 -0.02318 0.00168 1.98286 A25 1.97094 0.02371 0.02218 0.00788 0.03125 2.00218 A26 1.94689 -0.01169 -0.00057 -0.03264 -0.03135 1.91554 A27 2.05415 0.01336 0.02275 -0.01910 0.00364 2.05780 A28 2.17109 -0.01239 -0.01690 0.01064 -0.00512 2.16597 A29 1.80596 -0.00642 -0.01543 0.02112 0.00445 1.81041 D1 0.03019 0.00432 -0.00403 -0.01050 -0.01480 0.01539 D2 -3.12291 0.00467 -0.00192 -0.02048 -0.02278 3.13750 D3 -3.12657 0.00127 -0.00395 -0.00118 -0.00519 -3.13176 D4 0.00351 0.00161 -0.00184 -0.01117 -0.01317 -0.00966 D5 -0.00556 -0.00025 0.00118 0.01656 0.01778 0.01222 D6 3.12510 -0.00300 0.00341 0.00995 0.01350 3.13860 D7 -3.13219 0.00275 0.00104 0.00742 0.00830 -3.12389 D8 -0.00153 0.00000 0.00327 0.00080 0.00402 0.00249 D9 -0.01086 -0.00381 0.00650 -0.00707 -0.00029 -0.01115 D10 -2.96110 0.01068 0.00077 -0.02723 -0.02752 -2.98862 D11 -3.14124 -0.00413 0.00443 0.00273 0.00755 -3.13369 D12 0.19171 0.01037 -0.00130 -0.01743 -0.01967 0.17203 D13 -0.03124 -0.00136 -0.00627 0.01801 0.01185 -0.01938 D14 -3.00502 -0.00065 -0.01334 0.00930 -0.00358 -3.00860 D15 2.90084 0.00097 0.00218 0.05303 0.05426 2.95510 D16 -0.07294 0.00168 -0.00490 0.04432 0.03883 -0.03411 D17 -2.40858 0.00177 -0.04571 0.09948 0.05422 -2.35435 D18 -0.17041 0.01232 -0.00003 0.04028 0.03940 -0.13100 D19 0.94042 0.00526 -0.05304 0.06944 0.01725 0.95768 D20 -3.10459 0.01580 -0.00736 0.01025 0.00243 -3.10216 D21 0.05606 0.00525 0.00377 -0.01281 -0.00934 0.04672 D22 -3.10609 0.00546 -0.00076 -0.00524 -0.00621 -3.11230 D23 3.03441 -0.01099 0.00972 -0.01432 -0.00445 3.02996 D24 -0.12774 -0.01078 0.00519 -0.00675 -0.00132 -0.12906 D25 2.83726 -0.00419 -0.00021 0.06459 0.06485 2.90210 D26 -0.83209 -0.00536 0.06192 0.00515 0.06653 -0.76556 D27 1.09640 -0.03147 -0.01147 0.03661 0.02469 1.12109 D28 -0.13680 0.00102 -0.00681 0.05814 0.05215 -0.08465 D29 2.47703 -0.00015 0.05532 -0.00130 0.05384 2.53087 D30 -1.87766 -0.02626 -0.01807 0.03016 0.01199 -1.86567 D31 -0.03796 -0.00397 -0.00111 -0.00404 -0.00496 -0.04292 D32 3.11474 -0.00116 -0.00335 0.00265 -0.00059 3.11415 D33 3.12456 -0.00417 0.00362 -0.01181 -0.00814 3.11642 D34 -0.00593 -0.00136 0.00138 -0.00512 -0.00376 -0.00969 D35 -1.23281 0.04140 -0.00454 0.01218 0.00883 -1.22399 D36 2.95212 0.02200 -0.01155 -0.01563 -0.02802 2.92410 D37 -1.74987 0.01320 -0.02082 0.06447 0.04353 -1.70633 D38 -1.35018 0.02368 -0.01902 0.05975 0.04085 -1.30934 Item Value Threshold Converged? Maximum Force 0.091618 0.000450 NO RMS Force 0.024353 0.000300 NO Maximum Displacement 0.288017 0.001800 NO RMS Displacement 0.090119 0.001200 NO Predicted change in Energy=-1.734939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.767616 -1.110755 -0.384428 2 6 0 -1.585535 -1.550155 0.159539 3 6 0 -0.605878 -0.628265 0.603540 4 6 0 -0.887207 0.780780 0.451493 5 6 0 -2.109185 1.204822 -0.151839 6 6 0 -3.038868 0.277870 -0.536677 7 1 0 -3.518302 -1.828222 -0.714407 8 1 0 -1.388210 -2.613649 0.275632 9 1 0 -2.293086 2.270521 -0.283733 10 1 0 -3.985591 0.586962 -0.974547 11 8 0 3.216701 -0.195116 -0.048895 12 6 0 0.146924 1.689945 0.738922 13 1 0 0.076993 2.735790 0.437438 14 1 0 0.736814 1.532643 1.615550 15 6 0 0.671914 -1.090136 0.986316 16 1 0 1.040093 -0.643877 1.927770 17 1 0 0.769647 -2.166885 1.029280 18 16 0 1.835462 -0.154575 -0.480512 19 8 0 1.127844 1.183981 -0.466947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373422 0.000000 3 C 2.425281 1.416596 0.000000 4 C 2.795104 2.450746 1.444878 0.000000 5 C 2.418579 2.821535 2.488119 1.427253 0.000000 6 C 1.423038 2.436918 2.835598 2.420546 1.368082 7 H 1.089576 2.139321 3.414541 3.884441 3.391379 8 H 2.144092 1.087858 2.159007 3.435706 3.909380 9 H 3.415896 3.910842 3.469422 2.176323 1.089464 10 H 2.171162 3.407886 3.922957 3.416305 2.139976 11 O 6.063252 4.994101 3.901974 4.247919 5.507766 12 C 4.195280 3.719588 2.441134 1.406634 2.473626 13 H 4.854191 4.605491 3.436681 2.179895 2.733219 14 H 4.823742 4.125156 2.737976 2.134893 3.366132 15 C 3.702665 2.447703 1.411593 2.493435 3.781103 16 H 4.479161 3.292704 2.112593 2.814876 4.202429 17 H 3.953000 2.585283 2.107291 3.430413 4.588150 18 S 4.702322 3.749737 2.712876 3.025962 4.185239 19 O 4.521861 3.902615 2.726898 2.250896 3.252397 6 7 8 9 10 6 C 0.000000 7 H 2.167272 0.000000 8 H 3.427156 2.476765 0.000000 9 H 2.142622 4.299574 4.998680 0.000000 10 H 1.087912 2.473691 4.307348 2.485190 0.000000 11 O 6.292359 6.962055 5.211508 6.040883 7.303526 12 C 3.710845 5.284273 4.592623 2.708605 4.607627 13 H 4.086424 5.923099 5.548828 2.520682 4.807885 14 H 4.523528 5.901705 4.847973 3.651306 5.468457 15 C 4.238024 4.582045 2.658998 4.658140 5.324471 16 H 4.853971 5.400253 3.536413 4.949196 5.932614 17 H 4.788929 4.641298 2.328933 5.549317 5.849041 18 S 4.893797 5.614142 4.124422 4.792152 5.888854 19 O 4.264667 5.542677 4.615619 3.594008 5.173133 11 12 13 14 15 11 O 0.000000 12 C 3.687498 0.000000 13 H 4.322557 1.090677 0.000000 14 H 3.450416 1.068265 1.808556 0.000000 15 C 2.889405 2.840012 3.910615 2.697983 0.000000 16 H 2.974258 2.767279 3.817172 2.219616 1.105006 17 H 3.322410 3.917554 4.986609 3.745837 1.082029 18 S 1.447673 2.782164 3.505575 2.906408 2.093013 19 O 2.537716 1.634725 2.080940 2.147386 2.737052 16 17 18 19 16 H 0.000000 17 H 1.788848 0.000000 18 S 2.582992 2.732183 0.000000 19 O 3.013874 3.687181 1.514147 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 -2.764584 -0.995316 -0.401597 2 6 0 -1.590817 -1.516460 0.085196 3 6 0 -0.558861 -0.665186 0.551180 4 6 0 -0.778564 0.761269 0.483129 5 6 0 -1.994366 1.272150 -0.062651 6 6 0 -2.975172 0.410330 -0.471227 7 1 0 -3.555600 -1.659210 -0.749036 8 1 0 -1.439951 -2.592496 0.138301 9 1 0 -2.132120 2.350657 -0.131780 10 1 0 -3.917269 0.785121 -0.865612 11 8 0 3.262133 -0.368130 -0.181735 12 6 0 0.303290 1.606045 0.790646 13 1 0 0.274194 2.668998 0.548037 14 1 0 0.907019 1.374435 1.640975 15 6 0 0.705419 -1.204140 0.873236 16 1 0 1.117222 -0.827368 1.826913 17 1 0 0.754391 -2.284912 0.855369 18 16 0 1.873881 -0.242124 -0.572422 19 8 0 1.229362 1.123956 -0.467252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2251096 0.7337387 0.6202745 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 343.0992902035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.018441 0.001980 -0.008422 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.303358026947E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-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 -0.009803058 0.006713902 -0.003453233 2 6 -0.001828388 -0.002663584 0.002423659 3 6 -0.035430872 0.029130702 -0.017030331 4 6 -0.045029123 -0.043942848 -0.002581097 5 6 0.013158389 0.002249034 0.010846870 6 6 -0.007495646 -0.014708324 -0.004100368 7 1 -0.000809199 -0.000035502 -0.000243378 8 1 -0.000501261 -0.001359070 -0.000847800 9 1 0.000677253 0.000164549 0.000133988 10 1 -0.000435418 -0.000544207 -0.000401850 11 8 -0.001813576 -0.004220026 0.006981280 12 6 0.054406382 0.012337559 -0.036641205 13 1 -0.003942106 0.004007539 0.002518099 14 1 0.007748372 0.002314481 0.013253473 15 6 0.037336225 0.017181926 -0.000538352 16 1 0.005024093 -0.004662652 -0.004074541 17 1 0.010101192 -0.002489116 -0.003123916 18 16 0.007738826 -0.050564276 0.013378979 19 8 -0.029102088 0.051089913 0.023499724 ------------------------------------------------------------------- Cartesian Forces: Max 0.054406382 RMS 0.019009807 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 0.054347246 RMS 0.019521251 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -1.63D-02 DEPred=-1.73D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 6.7272D-01 9.9521D-01 Trust test= 9.39D-01 RLast= 3.32D-01 DXMaxT set to 6.73D-01 ITU= 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01431 0.01630 0.01666 0.01850 Eigenvalues --- 0.01901 0.02002 0.02071 0.02174 0.02204 Eigenvalues --- 0.02395 0.03072 0.03659 0.05043 0.05302 Eigenvalues --- 0.08639 0.11641 0.13997 0.15280 0.15898 Eigenvalues --- 0.15998 0.16000 0.16008 0.16080 0.17219 Eigenvalues --- 0.21959 0.22050 0.22787 0.24102 0.24759 Eigenvalues --- 0.28640 0.31930 0.34421 0.34742 0.34792 Eigenvalues --- 0.34910 0.35082 0.35396 0.35560 0.35700 Eigenvalues --- 0.36128 0.37324 0.42053 0.49364 0.51636 Eigenvalues --- 0.53442 0.60187 0.67179 0.81743 1.06491 Eigenvalues --- 3.42593 RFO step: Lambda=-3.84107706D-02 EMin= 4.61449985D-03 Quartic linear search produced a step of 0.03636. Iteration 1 RMS(Cart)= 0.11349250 RMS(Int)= 0.01783651 Iteration 2 RMS(Cart)= 0.02900125 RMS(Int)= 0.00227918 Iteration 3 RMS(Cart)= 0.00031270 RMS(Int)= 0.00226110 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00226110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59539 0.00976 0.00028 0.02258 0.02284 2.61823 R2 2.68915 -0.00324 0.00030 -0.02534 -0.02509 2.66406 R3 2.05900 0.00065 0.00002 -0.00066 -0.00064 2.05836 R4 2.67698 0.00814 0.00020 -0.01725 -0.01702 2.65995 R5 2.05575 0.00115 0.00002 0.00009 0.00011 2.05586 R6 2.73042 -0.03955 -0.00124 -0.03558 -0.03677 2.69365 R7 2.66752 0.04211 0.00088 0.04620 0.04708 2.71460 R8 2.69712 -0.00882 -0.00027 -0.03815 -0.03840 2.65872 R9 2.65815 0.04013 0.00012 0.11231 0.11243 2.77059 R10 2.58530 0.01673 0.00034 0.03288 0.03318 2.61848 R11 2.05879 0.00003 0.00000 -0.00176 -0.00176 2.05703 R12 2.05586 0.00039 0.00000 0.00027 0.00026 2.05612 R13 2.73571 0.00047 -0.00014 0.01839 0.01825 2.75396 R14 2.06108 0.00340 0.00030 0.01409 0.01439 2.07547 R15 2.01873 0.01557 -0.00001 0.03489 0.03383 2.05256 R16 3.08918 -0.02903 0.00760 -0.30477 -0.29954 2.78964 R17 4.05797 -0.01262 0.00401 -0.13705 -0.13081 3.92716 R18 2.08816 -0.00368 -0.00031 0.00158 0.00127 2.08943 R19 2.04474 0.00327 -0.00019 0.00674 0.00655 2.05128 R20 2.86132 0.05102 0.00111 0.10530 0.10641 2.96773 A1 2.11604 -0.00412 0.00003 -0.00444 -0.00449 2.11155 A2 2.09701 0.00259 0.00003 -0.00676 -0.00670 2.09031 A3 2.07012 0.00150 -0.00005 0.01119 0.01117 2.08129 A4 2.10731 -0.00622 -0.00041 -0.01316 -0.01356 2.09375 A5 2.10732 0.00215 0.00008 -0.00407 -0.00400 2.10332 A6 2.06839 0.00413 0.00032 0.01730 0.01762 2.08601 A7 2.05670 0.00763 0.00019 0.01508 0.01535 2.07204 A8 2.09216 0.03248 0.00219 0.03279 0.03496 2.12712 A9 2.12218 -0.04176 -0.00218 -0.04639 -0.04869 2.07349 A10 2.09546 0.00832 0.00068 0.01079 0.01154 2.10700 A11 2.05518 -0.05435 -0.00238 -0.04049 -0.04291 2.01227 A12 2.12209 0.04500 0.00176 0.03002 0.03175 2.15384 A13 2.09373 -0.00436 -0.00052 -0.01056 -0.01110 2.08262 A14 2.07867 0.00144 0.00026 0.01435 0.01461 2.09328 A15 2.11065 0.00287 0.00026 -0.00368 -0.00341 2.10724 A16 2.09618 -0.00155 0.00004 0.00243 0.00237 2.09855 A17 2.07851 0.00005 -0.00007 0.00682 0.00680 2.08532 A18 2.10839 0.00149 0.00003 -0.00921 -0.00914 2.09925 A19 2.11315 0.01196 0.00104 -0.01022 -0.01752 2.09563 A20 2.06971 -0.00050 0.00013 -0.09029 -0.09882 1.97089 A21 1.66129 -0.04252 0.00090 0.17360 0.17573 1.83702 A22 1.98606 -0.01072 -0.00100 -0.01368 -0.02584 1.96022 A23 1.70253 0.04208 0.00061 -0.01954 -0.01969 1.68284 A24 1.98286 0.01020 0.00006 -0.03620 -0.03700 1.94586 A25 2.00218 0.01301 0.00114 -0.00514 -0.00482 1.99736 A26 1.91554 -0.00698 -0.00114 -0.03595 -0.03854 1.87701 A27 2.05780 0.00805 0.00013 -0.06096 -0.06082 1.99697 A28 2.16597 -0.04985 -0.00019 -0.01207 -0.01729 2.14868 A29 1.81041 -0.04567 0.00016 0.01830 0.02402 1.83443 D1 0.01539 0.00423 -0.00054 0.00642 0.00579 0.02119 D2 3.13750 0.00784 -0.00083 0.01088 0.00989 -3.13580 D3 -3.13176 -0.00050 -0.00019 0.00307 0.00290 -3.12886 D4 -0.00966 0.00311 -0.00048 0.00753 0.00700 -0.00266 D5 0.01222 -0.00303 0.00065 -0.01215 -0.01147 0.00075 D6 3.13860 -0.00384 0.00049 -0.00914 -0.00856 3.13004 D7 -3.12389 0.00163 0.00030 -0.00880 -0.00854 -3.13243 D8 0.00249 0.00082 0.00015 -0.00578 -0.00562 -0.00314 D9 -0.01115 0.00104 -0.00001 0.00115 0.00122 -0.00994 D10 -2.98862 0.01615 -0.00100 -0.00425 -0.00561 -2.99423 D11 -3.13369 -0.00246 0.00027 -0.00299 -0.00261 -3.13629 D12 0.17203 0.01264 -0.00072 -0.00839 -0.00943 0.16260 D13 -0.01938 -0.00794 0.00043 -0.00404 -0.00358 -0.02296 D14 -3.00860 -0.00441 -0.00013 -0.00896 -0.00896 -3.01755 D15 2.95510 -0.01584 0.00197 0.00944 0.01113 2.96623 D16 -0.03411 -0.01232 0.00141 0.00453 0.00575 -0.02836 D17 -2.35435 -0.00849 0.00197 0.10900 0.11032 -2.24404 D18 -0.13100 0.00262 0.00143 0.02014 0.02201 -0.10900 D19 0.95768 0.00210 0.00063 0.09711 0.09731 1.05498 D20 -3.10216 0.01321 0.00009 0.00825 0.00900 -3.09316 D21 0.04672 0.00929 -0.00034 -0.00166 -0.00208 0.04464 D22 -3.11230 0.00627 -0.00023 0.00548 0.00527 -3.10703 D23 3.02996 -0.00336 -0.00016 -0.00290 -0.00304 3.02692 D24 -0.12906 -0.00638 -0.00005 0.00424 0.00431 -0.12475 D25 2.90210 -0.01785 0.00236 0.05909 0.05836 2.96047 D26 -0.76556 -0.01951 0.00242 -0.18884 -0.18086 -0.94642 D27 1.12109 -0.04347 0.00090 -0.02576 -0.02753 1.09355 D28 -0.08465 -0.01070 0.00190 0.05600 0.05494 -0.02971 D29 2.53087 -0.01236 0.00196 -0.19192 -0.18428 2.34659 D30 -1.86567 -0.03632 0.00044 -0.02885 -0.03096 -1.89662 D31 -0.04292 -0.00368 -0.00018 0.00956 0.00947 -0.03345 D32 3.11415 -0.00284 -0.00002 0.00635 0.00639 3.12054 D33 3.11642 -0.00059 -0.00030 0.00210 0.00188 3.11831 D34 -0.00969 0.00024 -0.00014 -0.00111 -0.00120 -0.01089 D35 -1.22399 0.02861 0.00032 0.15747 0.15557 -1.06842 D36 2.92410 0.01739 -0.00102 0.13451 0.13352 3.05762 D37 -1.70633 0.00711 0.00158 0.09057 0.09179 -1.61454 D38 -1.30934 0.01177 0.00149 0.15348 0.15532 -1.15401 Item Value Threshold Converged? Maximum Force 0.054347 0.000450 NO RMS Force 0.019521 0.000300 NO Maximum Displacement 0.562594 0.001800 NO RMS Displacement 0.103915 0.001200 NO Predicted change in Energy=-2.626251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822966 -1.120686 -0.343191 2 6 0 -1.606665 -1.563271 0.151140 3 6 0 -0.620929 -0.632435 0.529521 4 6 0 -0.898638 0.757762 0.381037 5 6 0 -2.122817 1.192501 -0.159194 6 6 0 -3.085323 0.255601 -0.499493 7 1 0 -3.587921 -1.843535 -0.623849 8 1 0 -1.410393 -2.627414 0.263571 9 1 0 -2.308662 2.256190 -0.296781 10 1 0 -4.044966 0.575638 -0.900140 11 8 0 3.143822 -0.263500 0.248817 12 6 0 0.232020 1.653828 0.642234 13 1 0 0.159187 2.720011 0.388865 14 1 0 0.684301 1.491412 1.616308 15 6 0 0.712402 -1.038592 0.877103 16 1 0 1.023564 -0.616608 1.850567 17 1 0 0.856273 -2.113424 0.925381 18 16 0 1.897517 -0.112421 -0.491263 19 8 0 1.243109 1.310623 -0.377135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385508 0.000000 3 C 2.418466 1.407587 0.000000 4 C 2.784979 2.437489 1.425418 0.000000 5 C 2.423818 2.820815 2.461785 1.406934 0.000000 6 C 1.409761 2.432704 2.814376 2.410206 1.385642 7 H 1.089237 2.145818 3.405887 3.874118 3.402932 8 H 2.152615 1.087917 2.161926 3.425654 3.908712 9 H 3.416131 3.909183 3.446065 2.166308 1.088532 10 H 2.163560 3.409609 3.902230 3.402053 2.150390 11 O 6.057045 4.926060 3.793186 4.171563 5.479407 12 C 4.242867 3.737869 2.442790 1.466132 2.529895 13 H 4.917325 4.639100 3.444889 2.229231 2.800213 14 H 4.792036 4.089784 2.719459 2.137716 3.334916 15 C 3.740947 2.486037 1.436506 2.463416 3.753685 16 H 4.456732 3.271441 2.109448 2.782674 4.148702 17 H 4.016417 2.639731 2.128887 3.408773 4.580439 18 S 4.829232 3.846679 2.766765 3.055587 4.239833 19 O 4.737655 4.081612 2.841151 2.338281 3.375042 6 7 8 9 10 6 C 0.000000 7 H 2.162045 0.000000 8 H 3.420443 2.478631 0.000000 9 H 2.155609 4.307113 4.997045 0.000000 10 H 1.088052 2.477422 4.307521 2.490592 0.000000 11 O 6.295369 6.969535 5.131196 6.031259 7.328228 12 C 3.776684 5.331647 4.601080 2.774824 4.672689 13 H 4.170053 5.991023 5.574426 2.602982 4.892317 14 H 4.495988 5.864474 4.814807 3.633541 5.434806 15 C 4.241776 4.625318 2.721587 4.621733 5.328872 16 H 4.813158 5.375303 3.533560 4.895692 5.888789 17 H 4.814429 4.714215 2.416599 5.532090 5.880963 18 S 4.996419 5.753640 4.223415 4.831157 5.996142 19 O 4.456834 5.774810 4.791629 3.676361 5.364465 11 12 13 14 15 11 O 0.000000 12 C 3.508492 0.000000 13 H 4.222440 1.098292 0.000000 14 H 3.316472 1.086166 1.814336 0.000000 15 C 2.628177 2.745005 3.830341 2.635931 0.000000 16 H 2.680630 2.691002 3.743895 2.147958 1.105678 17 H 3.018747 3.829106 4.912827 3.674479 1.085493 18 S 1.457332 2.679241 3.437890 2.913079 2.033400 19 O 2.546053 1.476213 1.935980 2.078164 2.715432 16 17 18 19 16 H 0.000000 17 H 1.767601 0.000000 18 S 2.549935 2.663660 0.000000 19 O 2.953824 3.683787 1.570455 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 -2.852740 -0.965997 -0.331045 2 6 0 -1.646042 -1.511863 0.075823 3 6 0 -0.589399 -0.668433 0.467531 4 6 0 -0.786823 0.742553 0.423247 5 6 0 -2.003828 1.284186 -0.029515 6 6 0 -3.036050 0.430763 -0.384749 7 1 0 -3.672196 -1.621896 -0.622119 8 1 0 -1.511231 -2.590877 0.109261 9 1 0 -2.129347 2.363845 -0.088545 10 1 0 -3.990373 0.833128 -0.718256 11 8 0 3.175467 -0.503154 0.035414 12 6 0 0.407165 1.550800 0.689091 13 1 0 0.389534 2.634170 0.509520 14 1 0 0.889856 1.296267 1.628229 15 6 0 0.729963 -1.174922 0.725017 16 1 0 1.108001 -0.839085 1.708290 17 1 0 0.809114 -2.257144 0.696267 18 16 0 1.910320 -0.229151 -0.634023 19 8 0 1.350539 1.218839 -0.396751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2945496 0.7244152 0.6066892 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 343.2740633589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.006653 -0.000694 0.007798 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.564208071817E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006543554 0.004250094 -0.001834884 2 6 -0.000418525 -0.001207200 0.003492554 3 6 -0.023095214 0.014175362 -0.016380192 4 6 -0.013334827 -0.014265555 -0.005253155 5 6 0.006317185 0.000439006 0.007134303 6 6 -0.004065115 -0.007316438 -0.001460716 7 1 -0.000705969 -0.000070052 -0.000327746 8 1 -0.000136895 -0.000555023 -0.000588602 9 1 0.000237316 0.000183130 -0.000014858 10 1 -0.000246914 -0.000152161 -0.000249243 11 8 0.006239946 0.001572147 -0.004533581 12 6 0.019517701 0.010373920 -0.013593557 13 1 -0.009943105 0.005267075 0.004895292 14 1 0.003969407 0.003992676 0.010821117 15 6 0.023760740 0.011631305 -0.009918178 16 1 0.006278921 -0.003140610 -0.002009754 17 1 0.008047785 -0.001833740 -0.003908120 18 16 -0.002206557 -0.053349085 0.033816102 19 8 -0.013672324 0.030005147 -0.000086781 ------------------------------------------------------------------- Cartesian Forces: Max 0.053349085 RMS 0.012358496 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 0.055549403 RMS 0.017745194 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -2.61D-02 DEPred=-2.63D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 1.1314D+00 1.8254D+00 Trust test= 9.93D-01 RLast= 6.08D-01 DXMaxT set to 1.13D+00 ITU= 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.01405 0.01606 0.01647 0.01839 Eigenvalues --- 0.01989 0.01998 0.02065 0.02173 0.02364 Eigenvalues --- 0.02442 0.03382 0.04481 0.05106 0.07142 Eigenvalues --- 0.08873 0.11657 0.13550 0.15332 0.15917 Eigenvalues --- 0.15998 0.16000 0.16010 0.16037 0.18636 Eigenvalues --- 0.21876 0.22018 0.22677 0.24214 0.24706 Eigenvalues --- 0.28286 0.31756 0.33872 0.34741 0.34790 Eigenvalues --- 0.34908 0.35082 0.35376 0.35495 0.35717 Eigenvalues --- 0.35985 0.37456 0.43599 0.47334 0.49469 Eigenvalues --- 0.51628 0.54034 0.64112 0.82196 1.06540 Eigenvalues --- 2.42685 RFO step: Lambda=-4.03278770D-02 EMin= 5.46637571D-03 Quartic linear search produced a step of 0.17957. Iteration 1 RMS(Cart)= 0.11320371 RMS(Int)= 0.01169240 Iteration 2 RMS(Cart)= 0.02971972 RMS(Int)= 0.00155235 Iteration 3 RMS(Cart)= 0.00073028 RMS(Int)= 0.00144820 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00144820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61823 0.00689 0.00410 0.03993 0.04396 2.66219 R2 2.66406 -0.00152 -0.00451 -0.02836 -0.03302 2.63104 R3 2.05836 0.00063 -0.00012 0.00058 0.00046 2.05882 R4 2.65995 0.00370 -0.00306 -0.03424 -0.03722 2.62274 R5 2.05586 0.00046 0.00002 -0.00080 -0.00078 2.05509 R6 2.69365 -0.02297 -0.00660 -0.03711 -0.04356 2.65009 R7 2.71460 0.02964 0.00845 0.14907 0.15753 2.87213 R8 2.65872 -0.00473 -0.00690 -0.05077 -0.05758 2.60114 R9 2.77059 0.00728 0.02019 0.06867 0.08886 2.85945 R10 2.61848 0.00851 0.00596 0.03741 0.04328 2.66177 R11 2.05703 0.00014 -0.00032 -0.00115 -0.00146 2.05556 R12 2.05612 0.00026 0.00005 -0.00001 0.00004 2.05616 R13 2.75396 0.00287 0.00328 0.01376 0.01704 2.77100 R14 2.07547 0.00464 0.00258 0.01456 0.01714 2.09262 R15 2.05256 0.01192 0.00607 0.03037 0.03860 2.09116 R16 2.78964 -0.01162 -0.05379 -0.14965 -0.20246 2.58718 R17 3.92716 -0.00777 -0.02349 0.02651 0.00123 3.92839 R18 2.08943 -0.00120 0.00023 0.01798 0.01821 2.10763 R19 2.05128 0.00271 0.00118 0.00459 0.00576 2.05705 R20 2.96773 0.04647 0.01911 0.15616 0.17527 3.14300 A1 2.11155 -0.00265 -0.00081 -0.00196 -0.00302 2.10853 A2 2.09031 0.00180 -0.00120 -0.00086 -0.00194 2.08837 A3 2.08129 0.00082 0.00201 0.00284 0.00497 2.08626 A4 2.09375 -0.00410 -0.00244 -0.01435 -0.01682 2.07693 A5 2.10332 0.00171 -0.00072 -0.00299 -0.00371 2.09961 A6 2.08601 0.00244 0.00316 0.01723 0.02040 2.10642 A7 2.07204 0.00529 0.00276 0.00766 0.01054 2.08259 A8 2.12712 0.02019 0.00628 0.06708 0.07330 2.20042 A9 2.07349 -0.02710 -0.00874 -0.07151 -0.08061 1.99288 A10 2.10700 0.00414 0.00207 0.02893 0.03128 2.13828 A11 2.01227 -0.03584 -0.00771 -0.09300 -0.10078 1.91149 A12 2.15384 0.03068 0.00570 0.06377 0.06930 2.22314 A13 2.08262 -0.00218 -0.00199 -0.01941 -0.02141 2.06121 A14 2.09328 0.00082 0.00262 0.01466 0.01728 2.11056 A15 2.10724 0.00132 -0.00061 0.00475 0.00414 2.11138 A16 2.09855 -0.00084 0.00043 -0.00088 -0.00072 2.09783 A17 2.08532 0.00015 0.00122 0.00306 0.00440 2.08971 A18 2.09925 0.00067 -0.00164 -0.00230 -0.00383 2.09542 A19 2.09563 -0.00169 -0.00315 -0.00797 -0.01488 2.08075 A20 1.97089 0.01452 -0.01775 -0.01229 -0.03569 1.93519 A21 1.83702 -0.05531 0.03156 -0.02842 0.00262 1.83964 A22 1.96022 -0.00884 -0.00464 -0.06911 -0.08064 1.87959 A23 1.68284 0.05555 -0.00354 0.05813 0.05444 1.73728 A24 1.94586 0.01185 -0.00664 -0.02190 -0.02884 1.91702 A25 1.99736 0.01035 -0.00087 0.02827 0.02714 2.02450 A26 1.87701 -0.00529 -0.00692 -0.05682 -0.06427 1.81274 A27 1.99697 0.00096 -0.01092 -0.03636 -0.04728 1.94969 A28 2.14868 -0.05089 -0.00310 -0.07196 -0.07955 2.06913 A29 1.83443 -0.05411 0.00431 -0.14935 -0.14017 1.69426 D1 0.02119 0.00395 0.00104 -0.01026 -0.00950 0.01168 D2 -3.13580 0.00814 0.00178 -0.01828 -0.01692 3.13047 D3 -3.12886 -0.00087 0.00052 -0.00820 -0.00774 -3.13660 D4 -0.00266 0.00332 0.00126 -0.01622 -0.01515 -0.01781 D5 0.00075 -0.00325 -0.00206 0.02088 0.01890 0.01965 D6 3.13004 -0.00378 -0.00154 0.01000 0.00856 3.13861 D7 -3.13243 0.00154 -0.00153 0.01885 0.01717 -3.11526 D8 -0.00314 0.00101 -0.00101 0.00796 0.00684 0.00370 D9 -0.00994 0.00226 0.00022 -0.00531 -0.00497 -0.01490 D10 -2.99423 0.01672 -0.00101 -0.02265 -0.02484 -3.01907 D11 -3.13629 -0.00188 -0.00047 0.00280 0.00269 -3.13360 D12 0.16260 0.01257 -0.00169 -0.01454 -0.01719 0.14541 D13 -0.02296 -0.00952 -0.00064 0.00963 0.00921 -0.01376 D14 -3.01755 -0.00463 -0.00161 0.00676 0.00537 -3.01218 D15 2.96623 -0.01931 0.00200 0.03886 0.03993 3.00616 D16 -0.02836 -0.01441 0.00103 0.03600 0.03609 0.00773 D17 -2.24404 -0.00850 0.01981 0.16104 0.18040 -2.06363 D18 -0.10900 0.00159 0.00395 0.08943 0.09334 -0.01565 D19 1.05498 0.00315 0.01747 0.13678 0.15429 1.20927 D20 -3.09316 0.01323 0.00162 0.06516 0.06722 -3.02594 D21 0.04464 0.01030 -0.00037 0.00048 -0.00021 0.04442 D22 -3.10703 0.00626 0.00095 0.00006 0.00087 -3.10616 D23 3.02692 -0.00099 -0.00055 -0.01023 -0.01095 3.01597 D24 -0.12475 -0.00503 0.00077 -0.01065 -0.00986 -0.13461 D25 2.96047 -0.02098 0.01048 0.05962 0.06770 3.02817 D26 -0.94642 -0.01933 -0.03248 -0.08154 -0.11167 -1.05809 D27 1.09355 -0.05124 -0.00494 0.01053 0.00513 1.09869 D28 -0.02971 -0.01323 0.00987 0.06047 0.06827 0.03856 D29 2.34659 -0.01157 -0.03309 -0.08069 -0.11110 2.23549 D30 -1.89662 -0.04348 -0.00556 0.01138 0.00571 -1.89092 D31 -0.03345 -0.00382 0.00170 -0.01521 -0.01337 -0.04681 D32 3.12054 -0.00328 0.00115 -0.00428 -0.00306 3.11749 D33 3.11831 0.00026 0.00034 -0.01484 -0.01453 3.10378 D34 -0.01089 0.00080 -0.00022 -0.00391 -0.00422 -0.01511 D35 -1.06842 0.00114 0.02794 -0.26990 -0.24344 -1.31186 D36 3.05762 -0.00187 0.02398 -0.27564 -0.25114 2.80648 D37 -1.61454 -0.00588 0.01648 0.01845 0.03644 -1.57810 D38 -1.15401 -0.01247 0.02789 -0.08624 -0.05985 -1.21386 Item Value Threshold Converged? Maximum Force 0.055549 0.000450 NO RMS Force 0.017745 0.000300 NO Maximum Displacement 0.411898 0.001800 NO RMS Displacement 0.116851 0.001200 NO Predicted change in Energy=-2.982229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879490 -1.105256 -0.343939 2 6 0 -1.623295 -1.550574 0.112453 3 6 0 -0.659490 -0.611656 0.452685 4 6 0 -0.952200 0.753116 0.317192 5 6 0 -2.161543 1.206757 -0.158569 6 6 0 -3.152262 0.254429 -0.467682 7 1 0 -3.645524 -1.833026 -0.609479 8 1 0 -1.422673 -2.614408 0.215795 9 1 0 -2.349342 2.270812 -0.284008 10 1 0 -4.127590 0.578837 -0.824609 11 8 0 3.202988 -0.180251 0.425613 12 6 0 0.298685 1.566059 0.570274 13 1 0 0.276382 2.659859 0.398926 14 1 0 0.680443 1.393828 1.594550 15 6 0 0.786640 -0.905138 0.816783 16 1 0 0.989686 -0.569420 1.860807 17 1 0 1.074240 -1.954997 0.819836 18 16 0 1.931371 -0.277195 -0.298105 19 8 0 1.175892 1.199905 -0.415025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408769 0.000000 3 C 2.409699 1.387892 0.000000 4 C 2.757732 2.408168 1.402369 0.000000 5 C 2.428006 2.822418 2.436478 1.376463 0.000000 6 C 1.392286 2.435639 2.794833 2.388512 1.408547 7 H 1.089481 2.165728 3.396518 3.847186 3.412595 8 H 2.170981 1.087507 2.156289 3.401741 3.909908 9 H 3.417965 3.909901 3.421541 2.148686 1.087757 10 H 2.150573 3.418183 3.882843 3.378932 2.168694 11 O 6.200353 5.026814 3.886589 4.260107 5.571647 12 C 4.251176 3.690123 2.382093 1.513156 2.590952 13 H 4.968648 4.628022 3.403169 2.269750 2.892366 14 H 4.761962 4.021607 2.668565 2.169719 3.344444 15 C 3.850692 2.592384 1.519865 2.454172 3.755422 16 H 4.485371 3.293490 2.168957 2.811187 4.142817 17 H 4.208137 2.817915 2.223777 3.419501 4.628635 18 S 4.881820 3.798118 2.718108 3.123317 4.355861 19 O 4.665292 3.959649 2.720902 2.294459 3.347281 6 7 8 9 10 6 C 0.000000 7 H 2.149624 0.000000 8 H 3.418895 2.496537 0.000000 9 H 2.178123 4.315960 4.997389 0.000000 10 H 1.088072 2.468958 4.312288 2.513403 0.000000 11 O 6.432427 7.120758 5.231241 6.110617 7.475068 12 C 3.834940 5.338762 4.534869 2.870283 4.744703 13 H 4.276997 6.048491 5.544206 2.740836 5.022216 14 H 4.498962 5.829607 4.731809 3.671196 5.443686 15 C 4.302255 4.747555 2.857246 4.597041 5.389434 16 H 4.822482 5.402239 3.564761 4.880191 5.892068 17 H 4.939898 4.932950 2.652219 5.549491 6.015276 18 S 5.114167 5.798217 4.120227 4.981671 6.141742 19 O 4.430533 5.699346 4.658268 3.686636 5.355409 11 12 13 14 15 11 O 0.000000 12 C 3.391976 0.000000 13 H 4.078230 1.107365 0.000000 14 H 3.194898 1.106592 1.787629 0.000000 15 C 2.552883 2.530945 3.625489 2.429289 0.000000 16 H 2.666447 2.589060 3.615819 2.005210 1.115312 17 H 2.799410 3.614083 4.702195 3.459752 1.088543 18 S 1.466348 2.611001 3.442546 2.817673 1.716886 19 O 2.592416 1.369078 1.898183 2.078814 2.469833 16 17 18 19 16 H 0.000000 17 H 1.735106 0.000000 18 S 2.373409 2.190773 0.000000 19 O 2.888702 3.389487 1.663202 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 -2.889984 -0.999061 -0.258512 2 6 0 -1.621547 -1.510873 0.078749 3 6 0 -0.600443 -0.625043 0.393226 4 6 0 -0.850250 0.754227 0.350216 5 6 0 -2.073098 1.273794 -0.009429 6 6 0 -3.119253 0.373820 -0.291581 7 1 0 -3.700501 -1.684937 -0.502656 8 1 0 -1.454441 -2.584947 0.112080 9 1 0 -2.229036 2.348843 -0.065719 10 1 0 -4.105085 0.750037 -0.557095 11 8 0 3.263260 -0.324642 0.098036 12 6 0 0.445785 1.509257 0.549871 13 1 0 0.452545 2.610828 0.436947 14 1 0 0.894747 1.269151 1.532382 15 6 0 0.856285 -0.986823 0.632077 16 1 0 1.147883 -0.714990 1.673710 17 1 0 1.103256 -2.044507 0.559713 18 16 0 1.939273 -0.339050 -0.532065 19 8 0 1.233903 1.167084 -0.516039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5221243 0.7081326 0.5962525 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 344.8103520628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.021348 -0.003555 -0.008573 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496671400315E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002284421 -0.003233696 0.002465992 2 6 -0.004064723 -0.005075784 0.002592254 3 6 0.019878882 -0.015210476 -0.003154501 4 6 0.015269761 0.012531102 0.005185559 5 6 -0.012463096 0.000870854 0.000657789 6 6 0.000772214 0.003358948 -0.001291998 7 1 0.000640116 -0.000722954 0.000421598 8 1 -0.000441086 -0.000134589 -0.001300537 9 1 -0.000816190 -0.000025054 -0.000426296 10 1 0.000112450 0.000996925 -0.000152841 11 8 -0.000087293 0.001332959 0.001377647 12 6 -0.031524422 0.034344097 0.022022032 13 1 -0.012145147 0.004769189 0.003715236 14 1 0.001298281 0.003683626 0.003703698 15 6 -0.041370801 -0.035169701 0.031115788 16 1 -0.002408552 -0.001217539 0.003236140 17 1 -0.010696247 -0.019928668 0.008148615 18 16 0.037147180 0.013524680 -0.040202723 19 8 0.038614250 0.005306081 -0.038113451 ------------------------------------------------------------------- Cartesian Forces: Max 0.041370801 RMS 0.016134070 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 0.184709050 RMS 0.043086279 Search for a local minimum. Step number 23 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 DE= 6.75D-03 DEPred=-2.98D-02 R=-2.26D-01 Trust test=-2.26D-01 RLast= 6.56D-01 DXMaxT set to 5.66D-01 ITU= -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52901. Iteration 1 RMS(Cart)= 0.06199923 RMS(Int)= 0.00244526 Iteration 2 RMS(Cart)= 0.00318297 RMS(Int)= 0.00027651 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00027645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66219 -0.01367 -0.02325 0.00000 -0.02323 2.63895 R2 2.63104 -0.01453 0.01747 0.00000 0.01751 2.64854 R3 2.05882 -0.00007 -0.00024 0.00000 -0.00024 2.05858 R4 2.62274 0.01206 0.01969 0.00000 0.01967 2.64241 R5 2.05509 -0.00007 0.00041 0.00000 0.00041 2.05550 R6 2.65009 0.08975 0.02304 0.00000 0.02301 2.67310 R7 2.87213 -0.03078 -0.08333 0.00000 -0.08333 2.78880 R8 2.60114 0.02224 0.03046 0.00000 0.03044 2.63158 R9 2.85945 0.05341 -0.04701 0.00000 -0.04701 2.81244 R10 2.66177 -0.00923 -0.02290 0.00000 -0.02288 2.63889 R11 2.05556 0.00017 0.00077 0.00000 0.00077 2.05634 R12 2.05616 0.00025 -0.00002 0.00000 -0.00002 2.05614 R13 2.77100 0.00069 -0.00901 0.00000 -0.00901 2.76198 R14 2.09262 0.00438 -0.00907 0.00000 -0.00907 2.08355 R15 2.09116 -0.00105 -0.02042 0.00000 -0.02095 2.07020 R16 2.58718 0.07662 0.10710 0.00000 0.10681 2.69399 R17 3.92839 0.01670 -0.00065 0.00000 -0.00017 3.92822 R18 2.10763 0.00222 -0.00963 0.00000 -0.00963 2.09800 R19 2.05705 0.01642 -0.00305 0.00000 -0.00305 2.05400 R20 3.14300 0.00091 -0.09272 0.00000 -0.09272 3.05028 A1 2.10853 -0.00058 0.00160 0.00000 0.00165 2.11019 A2 2.08837 -0.00078 0.00103 0.00000 0.00100 2.08937 A3 2.08626 0.00141 -0.00263 0.00000 -0.00266 2.08360 A4 2.07693 0.02436 0.00890 0.00000 0.00891 2.08584 A5 2.09961 -0.01342 0.00196 0.00000 0.00196 2.10157 A6 2.10642 -0.01105 -0.01079 0.00000 -0.01080 2.09562 A7 2.08259 -0.01419 -0.00558 0.00000 -0.00561 2.07698 A8 2.20042 -0.09455 -0.03877 0.00000 -0.03876 2.16166 A9 1.99288 0.11151 0.04264 0.00000 0.04273 2.03562 A10 2.13828 -0.04358 -0.01655 0.00000 -0.01661 2.12167 A11 1.91149 0.18471 0.05331 0.00000 0.05333 1.96482 A12 2.22314 -0.13923 -0.03666 0.00000 -0.03662 2.18652 A13 2.06121 0.03205 0.01133 0.00000 0.01133 2.07254 A14 2.11056 -0.01506 -0.00914 0.00000 -0.00914 2.10142 A15 2.11138 -0.01695 -0.00219 0.00000 -0.00219 2.10919 A16 2.09783 0.00257 0.00038 0.00000 0.00044 2.09827 A17 2.08971 -0.00017 -0.00233 0.00000 -0.00235 2.08736 A18 2.09542 -0.00233 0.00203 0.00000 0.00200 2.09742 A19 2.08075 -0.05515 0.00787 0.00000 0.00850 2.08925 A20 1.93519 0.00848 0.01888 0.00000 0.02000 1.95519 A21 1.83964 0.13185 -0.00139 0.00000 -0.00124 1.83840 A22 1.87959 0.01451 0.04266 0.00000 0.04379 1.92338 A23 1.73728 -0.06958 -0.02880 0.00000 -0.02883 1.70845 A24 1.91702 -0.00317 0.01526 0.00000 0.01529 1.93231 A25 2.02450 -0.02524 -0.01436 0.00000 -0.01432 2.01018 A26 1.81274 0.00245 0.03400 0.00000 0.03406 1.84680 A27 1.94969 -0.00412 0.02501 0.00000 0.02501 1.97470 A28 2.06913 0.08886 0.04208 0.00000 0.04298 2.11212 A29 1.69426 0.08444 0.07415 0.00000 0.07313 1.76739 D1 0.01168 -0.00893 0.00503 0.00000 0.00510 0.01678 D2 3.13047 -0.01484 0.00895 0.00000 0.00904 3.13952 D3 -3.13660 -0.00012 0.00410 0.00000 0.00412 -3.13249 D4 -0.01781 -0.00603 0.00802 0.00000 0.00806 -0.00975 D5 0.01965 0.00381 -0.01000 0.00000 -0.01001 0.00963 D6 3.13861 0.00734 -0.00453 0.00000 -0.00455 3.13406 D7 -3.11526 -0.00499 -0.00908 0.00000 -0.00905 -3.12431 D8 0.00370 -0.00146 -0.00362 0.00000 -0.00359 0.00011 D9 -0.01490 -0.00002 0.00263 0.00000 0.00260 -0.01231 D10 -3.01907 -0.03483 0.01314 0.00000 0.01342 -3.00565 D11 -3.13360 0.00594 -0.00142 0.00000 -0.00151 -3.13511 D12 0.14541 -0.02887 0.00909 0.00000 0.00932 0.15473 D13 -0.01376 0.01574 -0.00487 0.00000 -0.00492 -0.01868 D14 -3.01218 0.01294 -0.00284 0.00000 -0.00288 -3.01507 D15 3.00616 0.03197 -0.02112 0.00000 -0.02091 2.98525 D16 0.00773 0.02917 -0.01909 0.00000 -0.01887 -0.01114 D17 -2.06363 0.01656 -0.09544 0.00000 -0.09536 -2.15900 D18 -0.01565 0.00080 -0.04938 0.00000 -0.04935 -0.06501 D19 1.20927 -0.00901 -0.08162 0.00000 -0.08164 1.12763 D20 -3.02594 -0.02478 -0.03556 0.00000 -0.03563 -3.06157 D21 0.04442 -0.02047 0.00011 0.00000 0.00019 0.04461 D22 -3.10616 -0.01444 -0.00046 0.00000 -0.00043 -3.10659 D23 3.01597 0.01236 0.00579 0.00000 0.00583 3.02180 D24 -0.13461 0.01840 0.00522 0.00000 0.00522 -0.12939 D25 3.02817 0.04456 -0.03581 0.00000 -0.03542 2.99275 D26 -1.05809 0.02541 0.05907 0.00000 0.05880 -0.99929 D27 1.09869 0.06706 -0.00272 0.00000 -0.00271 1.09597 D28 0.03856 0.02956 -0.03612 0.00000 -0.03580 0.00276 D29 2.23549 0.01040 0.05877 0.00000 0.05841 2.29390 D30 -1.89092 0.05206 -0.00302 0.00000 -0.00310 -1.89402 D31 -0.04681 0.00964 0.00707 0.00000 0.00704 -0.03977 D32 3.11749 0.00608 0.00162 0.00000 0.00160 3.11909 D33 3.10378 0.00360 0.00769 0.00000 0.00770 3.11147 D34 -0.01511 0.00003 0.00223 0.00000 0.00226 -0.01285 D35 -1.31186 -0.05633 0.12878 0.00000 0.12911 -1.18274 D36 2.80648 -0.01549 0.13286 0.00000 0.13273 2.93921 D37 -1.57810 -0.00702 -0.01927 0.00000 -0.01968 -1.59779 D38 -1.21386 0.00957 0.03166 0.00000 0.03207 -1.18179 Item Value Threshold Converged? Maximum Force 0.184709 0.000450 NO RMS Force 0.043086 0.000300 NO Maximum Displacement 0.212666 0.001800 NO RMS Displacement 0.062174 0.001200 NO Predicted change in Energy=-1.455753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848896 -1.113425 -0.344402 2 6 0 -1.613442 -1.556945 0.132129 3 6 0 -0.638274 -0.621879 0.492612 4 6 0 -0.923827 0.756248 0.350639 5 6 0 -2.141655 1.199600 -0.158861 6 6 0 -3.117102 0.255025 -0.484939 7 1 0 -3.614049 -1.838891 -0.618132 8 1 0 -1.414573 -2.620895 0.239851 9 1 0 -2.329055 2.263409 -0.290381 10 1 0 -4.084540 0.576774 -0.864964 11 8 0 3.169945 -0.231175 0.335183 12 6 0 0.263536 1.615397 0.609500 13 1 0 0.213206 2.695850 0.395631 14 1 0 0.683230 1.446395 1.607209 15 6 0 0.749333 -0.976729 0.848307 16 1 0 1.006837 -0.591540 1.857218 17 1 0 0.961702 -2.042375 0.875015 18 16 0 1.909224 -0.194301 -0.403354 19 8 0 1.211316 1.261135 -0.394764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396473 0.000000 3 C 2.414345 1.398302 0.000000 4 C 2.772120 2.423670 1.414543 0.000000 5 C 2.425840 2.821740 2.449971 1.392571 0.000000 6 C 1.401549 2.434132 2.805202 2.399973 1.396440 7 H 1.089352 2.155182 3.401486 3.861419 3.407535 8 H 2.161273 1.087724 2.159303 3.414411 3.909449 9 H 3.417040 3.909696 3.434634 2.158033 1.088167 10 H 2.157446 3.413689 3.893139 3.391166 2.159004 11 O 6.121000 4.967865 3.831444 4.211201 5.523068 12 C 4.247780 3.716811 2.415022 1.488280 2.558947 13 H 4.943146 4.635983 3.426623 2.248760 2.844573 14 H 4.778847 4.058400 2.695637 2.153579 3.340641 15 C 3.793217 2.536192 1.475768 2.459746 3.756142 16 H 4.470590 3.282347 2.137629 2.795313 4.145570 17 H 4.107382 2.723764 2.173468 3.415038 4.605445 18 S 4.846439 3.814803 2.734104 3.081920 4.290962 19 O 4.703870 4.024730 2.784630 2.317191 3.361823 6 7 8 9 10 6 C 0.000000 7 H 2.156196 0.000000 8 H 3.419772 2.487038 0.000000 9 H 2.166213 4.311322 4.997384 0.000000 10 H 1.088061 2.473403 4.309806 2.501322 0.000000 11 O 6.358927 7.036769 5.170846 6.070690 7.397343 12 C 3.804882 5.336183 4.571527 2.819794 4.707287 13 H 4.221845 6.019922 5.562526 2.668465 4.954816 14 H 4.498774 5.849090 4.776326 3.652701 5.440543 15 C 4.271310 4.683254 2.784957 4.612113 5.358638 16 H 4.817597 5.388490 3.549279 4.887852 5.890446 17 H 4.874851 4.817509 2.526816 5.543195 5.945758 18 S 5.047030 5.766918 4.165296 4.900624 6.060763 19 O 4.444727 5.739704 4.729501 3.680989 5.360554 11 12 13 14 15 11 O 0.000000 12 C 3.454315 0.000000 13 H 4.160941 1.102565 0.000000 14 H 3.258227 1.095504 1.802770 0.000000 15 C 2.584281 2.648046 3.739008 2.540046 0.000000 16 H 2.669361 2.641944 3.684157 2.078558 1.110216 17 H 2.906578 3.733260 4.820874 3.575636 1.086930 18 S 1.461579 2.647484 3.444971 2.870072 1.877284 19 O 2.568275 1.425600 1.918165 2.078724 2.601286 16 17 18 19 16 H 0.000000 17 H 1.752622 0.000000 18 S 2.466229 2.438729 0.000000 19 O 2.923292 3.547932 1.614139 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 -2.867459 -0.986155 -0.294720 2 6 0 -1.629668 -1.513000 0.080041 3 6 0 -0.590764 -0.646394 0.433483 4 6 0 -0.816367 0.749296 0.387833 5 6 0 -2.038497 1.277143 -0.020861 6 6 0 -3.076155 0.399011 -0.340541 7 1 0 -3.681693 -1.658473 -0.562488 8 1 0 -1.477129 -2.589416 0.114713 9 1 0 -2.180983 2.354322 -0.079951 10 1 0 -4.047070 0.786491 -0.642306 11 8 0 3.216514 -0.420271 0.068158 12 6 0 0.424538 1.536641 0.622824 13 1 0 0.414780 2.629115 0.474314 14 1 0 0.892459 1.289418 1.582020 15 6 0 0.796089 -1.084503 0.683663 16 1 0 1.130014 -0.772404 1.695427 17 1 0 0.957323 -2.158380 0.636687 18 16 0 1.918509 -0.282114 -0.589343 19 8 0 1.294218 1.200386 -0.455566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964399 0.7179397 0.6024445 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 343.9799545157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.010682 -0.001966 -0.004616 Ang= 1.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010710 0.001610 0.003982 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.671572896706E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.002698901 0.001292599 0.000192602 2 6 -0.001272567 -0.002215026 0.003470032 3 6 -0.002375197 -0.001274927 -0.009627894 4 6 -0.000261044 -0.001701158 -0.000505311 5 6 -0.001623883 0.000402377 0.004349385 6 6 -0.001564054 -0.002936742 -0.001225780 7 1 -0.000074763 -0.000364069 0.000025541 8 1 -0.000217448 -0.000343970 -0.000911089 9 1 -0.000242611 0.000072047 -0.000219349 10 1 -0.000095906 0.000405225 -0.000222982 11 8 0.004047819 0.001564276 -0.001625879 12 6 -0.001350351 0.018467825 -0.000652469 13 1 -0.010905529 0.004738754 0.004338333 14 1 0.002463099 0.003694101 0.007424629 15 6 0.000202594 -0.003864333 -0.001422558 16 1 0.002360210 -0.002406310 0.000106070 17 1 -0.000370589 -0.007147311 0.000934887 18 16 0.006354886 -0.027152819 0.009547026 19 8 0.007624236 0.018769462 -0.013975195 ------------------------------------------------------------------- Cartesian Forces: Max 0.027152819 RMS 0.006381619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034900307 RMS 0.008588282 Search for a local minimum. Step number 24 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 24 ITU= 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01117 0.01535 0.01633 0.01828 0.01947 Eigenvalues --- 0.01989 0.02056 0.02065 0.02178 0.02344 Eigenvalues --- 0.02462 0.03477 0.04546 0.06004 0.07654 Eigenvalues --- 0.10435 0.11336 0.13373 0.15414 0.15884 Eigenvalues --- 0.15997 0.16000 0.16015 0.16057 0.18706 Eigenvalues --- 0.21809 0.22016 0.22757 0.24142 0.24770 Eigenvalues --- 0.27377 0.30265 0.32716 0.34685 0.34756 Eigenvalues --- 0.34801 0.34915 0.35082 0.35513 0.35690 Eigenvalues --- 0.35759 0.36842 0.37479 0.44958 0.49499 Eigenvalues --- 0.51604 0.53947 0.67742 0.79938 1.06543 Eigenvalues --- 3.11868 RFO step: Lambda=-2.45732189D-02 EMin= 1.11718658D-02 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.13029299 RMS(Int)= 0.00705442 Iteration 2 RMS(Cart)= 0.01119818 RMS(Int)= 0.00141733 Iteration 3 RMS(Cart)= 0.00012786 RMS(Int)= 0.00141555 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00141555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63895 -0.00082 0.00005 0.00570 0.00567 2.64462 R2 2.64854 -0.00507 -0.00003 -0.01684 -0.01692 2.63162 R3 2.05858 0.00029 0.00000 0.00136 0.00136 2.05994 R4 2.64241 0.00498 -0.00004 0.02901 0.02897 2.67137 R5 2.05550 0.00021 0.00000 0.00220 0.00220 2.05769 R6 2.67310 0.01937 -0.00005 -0.00080 -0.00079 2.67231 R7 2.78880 0.00520 0.00017 0.03899 0.03915 2.82795 R8 2.63158 0.00489 -0.00006 0.00614 0.00613 2.63771 R9 2.81244 0.01904 0.00009 0.08418 0.08427 2.89671 R10 2.63889 0.00157 0.00005 0.01990 0.01996 2.65885 R11 2.05634 0.00014 0.00000 0.00121 0.00121 2.05754 R12 2.05614 0.00028 0.00000 0.00137 0.00137 2.05751 R13 2.76198 0.00263 0.00002 0.00563 0.00565 2.76763 R14 2.08355 0.00430 0.00002 0.01389 0.01391 2.09745 R15 2.07020 0.00629 0.00004 0.06052 0.06310 2.13330 R16 2.69399 0.01877 -0.00021 0.13601 0.13717 2.83116 R17 3.92822 -0.00012 0.00000 0.02153 0.01917 3.94739 R18 2.09800 -0.00019 0.00002 -0.00037 -0.00035 2.09765 R19 2.05400 0.00696 0.00001 0.02592 0.02593 2.07993 R20 3.05028 0.02753 0.00018 0.08612 0.08631 3.13659 A1 2.11019 -0.00118 0.00000 -0.01907 -0.01923 2.09096 A2 2.08937 0.00035 0.00000 0.00976 0.00983 2.09920 A3 2.08360 0.00083 0.00001 0.00926 0.00933 2.09293 A4 2.08584 0.00526 -0.00002 0.01857 0.01845 2.10429 A5 2.10157 -0.00322 0.00000 -0.01259 -0.01254 2.08903 A6 2.09562 -0.00203 0.00002 -0.00592 -0.00586 2.08977 A7 2.07698 -0.00158 0.00001 0.00742 0.00737 2.08435 A8 2.16166 -0.02006 0.00008 -0.03429 -0.03445 2.12721 A9 2.03562 0.02163 -0.00008 0.03036 0.03023 2.06584 A10 2.12167 -0.01170 0.00003 -0.04055 -0.04039 2.08128 A11 1.96482 0.03490 -0.00011 0.09897 0.09859 2.06340 A12 2.18652 -0.02311 0.00007 -0.06063 -0.06047 2.12605 A13 2.07254 0.00845 -0.00002 0.03828 0.03827 2.11081 A14 2.10142 -0.00392 0.00002 -0.02002 -0.02003 2.08139 A15 2.10919 -0.00454 0.00000 -0.01817 -0.01819 2.09099 A16 2.09827 0.00076 0.00000 -0.00456 -0.00463 2.09364 A17 2.08736 -0.00001 0.00000 0.00298 0.00302 2.09038 A18 2.09742 -0.00073 0.00000 0.00165 0.00167 2.09909 A19 2.08925 -0.01497 -0.00001 -0.10512 -0.10757 1.98169 A20 1.95519 0.00888 -0.00003 0.03809 0.03637 1.99156 A21 1.83840 0.01084 0.00000 0.06437 0.06385 1.90226 A22 1.92338 -0.00129 -0.00008 -0.00469 -0.00373 1.91965 A23 1.70845 0.01204 0.00006 0.11936 0.12308 1.83153 A24 1.93231 0.00545 -0.00003 0.03615 0.03615 1.96847 A25 2.01018 -0.00406 0.00003 -0.00684 -0.00678 2.00340 A26 1.84680 -0.00178 -0.00007 -0.02404 -0.02404 1.82276 A27 1.97470 -0.00206 -0.00005 0.04344 0.04339 2.01809 A28 2.11212 -0.00832 -0.00008 -0.04731 -0.05209 2.06003 A29 1.76739 -0.01136 -0.00015 -0.01217 -0.00680 1.76058 D1 0.01678 -0.00039 -0.00001 0.01731 0.01739 0.03417 D2 3.13952 0.00085 -0.00002 0.02057 0.02078 -3.12288 D3 -3.13249 -0.00081 -0.00001 0.01013 0.01021 -3.12228 D4 -0.00975 0.00043 -0.00002 0.01338 0.01361 0.00386 D5 0.00963 -0.00118 0.00002 -0.02579 -0.02567 -0.01604 D6 3.13406 -0.00011 0.00001 -0.02123 -0.02095 3.11310 D7 -3.12431 -0.00076 0.00002 -0.01862 -0.01852 3.14036 D8 0.00011 0.00031 0.00001 -0.01406 -0.01380 -0.01369 D9 -0.01231 0.00204 -0.00001 -0.00045 -0.00032 -0.01263 D10 -3.00565 0.00025 -0.00003 -0.03188 -0.03122 -3.03686 D11 -3.13511 0.00082 0.00000 -0.00361 -0.00364 -3.13876 D12 0.15473 -0.00097 -0.00002 -0.03504 -0.03454 0.12019 D13 -0.01868 -0.00201 0.00001 -0.00810 -0.00814 -0.02682 D14 -3.01507 -0.00089 0.00001 0.01193 0.01244 -3.00262 D15 2.98525 -0.00372 0.00004 0.01576 0.01629 3.00154 D16 -0.01114 -0.00259 0.00004 0.03579 0.03688 0.02574 D17 -2.15900 0.00065 0.00019 0.05492 0.05500 -2.10400 D18 -0.06501 -0.00041 0.00010 0.04603 0.04597 -0.01904 D19 1.12763 0.00061 0.00016 0.02580 0.02612 1.15375 D20 -3.06157 -0.00044 0.00007 0.01691 0.01709 -3.04447 D21 0.04461 0.00057 0.00000 0.00069 0.00067 0.04528 D22 -3.10659 -0.00049 0.00000 0.01097 0.01078 -3.09580 D23 3.02180 0.00442 -0.00001 -0.00808 -0.00690 3.01491 D24 -0.12939 0.00336 -0.00001 0.00220 0.00322 -0.12617 D25 2.99275 0.00225 0.00007 -0.03422 -0.03672 2.95603 D26 -0.99929 -0.00541 -0.00012 -0.10827 -0.10925 -1.10855 D27 1.09597 -0.01308 0.00001 -0.17724 -0.17452 0.92145 D28 0.00276 0.00203 0.00007 -0.01604 -0.01806 -0.01530 D29 2.29390 -0.00563 -0.00012 -0.09009 -0.09059 2.20332 D30 -1.89402 -0.01331 0.00001 -0.15906 -0.15586 -2.04987 D31 -0.03977 0.00079 -0.00001 0.01541 0.01574 -0.02403 D32 3.11909 -0.00029 0.00000 0.01081 0.01099 3.13008 D33 3.11147 0.00185 -0.00002 0.00509 0.00558 3.11705 D34 -0.01285 0.00077 0.00000 0.00049 0.00082 -0.01203 D35 -1.18274 -0.00872 -0.00025 0.13871 0.14211 -1.04063 D36 2.93921 -0.00123 -0.00026 0.18073 0.17510 3.11431 D37 -1.59779 -0.00619 0.00004 -0.12547 -0.12360 -1.72139 D38 -1.18179 -0.00331 -0.00006 -0.04436 -0.04626 -1.22805 Item Value Threshold Converged? Maximum Force 0.034900 0.000450 NO RMS Force 0.008588 0.000300 NO Maximum Displacement 0.478367 0.001800 NO RMS Displacement 0.133009 0.001200 NO Predicted change in Energy=-1.539887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908882 -1.121003 -0.317638 2 6 0 -1.650255 -1.563960 0.104465 3 6 0 -0.638176 -0.636892 0.442978 4 6 0 -0.901498 0.748481 0.337353 5 6 0 -2.146408 1.172336 -0.130457 6 6 0 -3.155565 0.243657 -0.444804 7 1 0 -3.691581 -1.839877 -0.560255 8 1 0 -1.453844 -2.631842 0.186458 9 1 0 -2.334313 2.237822 -0.252651 10 1 0 -4.126337 0.586864 -0.798731 11 8 0 3.278589 -0.253593 0.564549 12 6 0 0.264378 1.724784 0.530414 13 1 0 0.018381 2.770104 0.249834 14 1 0 0.720850 1.699536 1.562597 15 6 0 0.755529 -1.072728 0.770243 16 1 0 1.071915 -0.770917 1.790524 17 1 0 0.916860 -2.161166 0.743656 18 16 0 2.038430 -0.182933 -0.211318 19 8 0 1.384842 1.333007 -0.383719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399473 0.000000 3 C 2.443155 1.413630 0.000000 4 C 2.820208 2.441774 1.414126 0.000000 5 C 2.424007 2.790820 2.424231 1.395816 0.000000 6 C 1.392594 2.415602 2.810831 2.438737 1.407003 7 H 1.090074 2.164485 3.431754 3.910225 3.412582 8 H 2.157286 1.088885 2.170470 3.428475 3.879672 9 H 3.408233 3.879306 3.409510 2.149232 1.088806 10 H 2.151849 3.401881 3.899575 3.422922 2.170135 11 O 6.309949 5.120765 3.937353 4.304520 5.652159 12 C 4.345949 3.829242 2.529775 1.532875 2.560047 13 H 4.902204 4.646460 3.475052 2.222790 2.717313 14 H 4.966455 4.289369 2.925644 2.244491 3.371281 15 C 3.822790 2.544084 1.496486 2.499987 3.777938 16 H 4.518147 3.298776 2.181343 2.883511 4.221849 17 H 4.104215 2.712065 2.198171 3.455076 4.610848 18 S 5.036584 3.951373 2.792562 3.132371 4.399564 19 O 4.945968 4.224045 2.942198 2.467582 3.543964 6 7 8 9 10 6 C 0.000000 7 H 2.154473 0.000000 8 H 3.400417 2.488425 0.000000 9 H 2.165196 4.308645 4.968064 0.000000 10 H 1.088786 2.476884 4.298009 2.497041 0.000000 11 O 6.531798 7.236350 5.309891 6.195130 7.576136 12 C 3.852376 5.435622 4.695826 2.762172 4.726507 13 H 4.115749 5.972603 5.599328 2.463936 4.800491 14 H 4.601721 6.041812 5.038242 3.594286 5.505373 15 C 4.301844 4.704841 2.766400 4.642540 5.389670 16 H 4.888521 5.418463 3.523567 4.982917 5.964029 17 H 4.876500 4.800119 2.480371 5.560022 5.946803 18 S 5.216711 5.974969 4.283849 4.998264 6.240352 19 O 4.669658 5.989026 4.909508 3.829880 5.576922 11 12 13 14 15 11 O 0.000000 12 C 3.605636 0.000000 13 H 4.457662 1.109925 0.000000 14 H 3.369398 1.128895 1.833828 0.000000 15 C 2.660662 2.850407 3.947349 2.883483 0.000000 16 H 2.576829 2.910071 4.002810 2.505660 1.110029 17 H 3.041164 3.946114 5.036720 3.951468 1.100651 18 S 1.464567 2.708654 3.607448 2.902840 1.844189 19 O 2.646279 1.498188 2.081790 2.088869 2.741391 16 17 18 19 16 H 0.000000 17 H 1.747217 0.000000 18 S 2.299401 2.466436 0.000000 19 O 3.041669 3.701247 1.659811 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 -2.977351 -0.973095 -0.254928 2 6 0 -1.715506 -1.507060 0.029946 3 6 0 -0.630564 -0.658125 0.347061 4 6 0 -0.825062 0.742504 0.359845 5 6 0 -2.077910 1.260129 0.027074 6 6 0 -3.158123 0.407669 -0.266370 7 1 0 -3.814991 -1.632946 -0.481240 8 1 0 -1.572071 -2.586421 0.021206 9 1 0 -2.216184 2.339642 -0.005021 10 1 0 -4.133532 0.823149 -0.514178 11 8 0 3.298676 -0.477289 0.170650 12 6 0 0.404180 1.643634 0.523054 13 1 0 0.194470 2.717553 0.336903 14 1 0 0.938653 1.520217 1.509721 15 6 0 0.758636 -1.184646 0.526975 16 1 0 1.170662 -0.974540 1.536061 17 1 0 0.857453 -2.274780 0.411764 18 16 0 2.006871 -0.289060 -0.493254 19 8 0 1.425799 1.265667 -0.505538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3706301 0.6817613 0.5636521 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 339.3966254662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.002818 0.002862 0.003575 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.674445840986E-01 A.U. after 18 cycles NFock= 17 Conv=0.49D-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 0.005073380 -0.003404612 0.001782137 2 6 0.006469451 0.004583268 0.006253778 3 6 0.009165879 -0.005975751 -0.007456247 4 6 0.022658818 0.006267801 -0.005281465 5 6 -0.006342609 -0.000376527 0.001390559 6 6 0.004820855 0.009531408 0.002342672 7 1 0.000971870 -0.000415043 0.000097078 8 1 0.000474508 0.000720251 -0.000417556 9 1 -0.001310104 0.000369748 -0.000429115 10 1 0.000723028 0.001246876 0.000306054 11 8 -0.010352425 0.003009665 0.004592945 12 6 0.010797406 -0.016835530 -0.005024180 13 1 0.003318680 -0.006629019 -0.001381354 14 1 -0.009864412 0.001261984 -0.009968922 15 6 -0.005691536 0.010991961 0.012119000 16 1 -0.009247828 -0.005158969 0.008645160 17 1 -0.001060328 0.001035088 -0.004251714 18 16 0.010973315 -0.010278493 -0.027477290 19 8 -0.031577947 0.010055895 0.024158459 ------------------------------------------------------------------- Cartesian Forces: Max 0.031577947 RMS 0.009416744 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 0.034579371 RMS 0.010144020 Search for a local minimum. Step number 25 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 25 DE= -2.87D-04 DEPred=-1.54D-02 R= 1.87D-02 Trust test= 1.87D-02 RLast= 5.09D-01 DXMaxT set to 2.83D-01 ITU= -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01538 0.01574 0.01774 0.01860 Eigenvalues --- 0.01988 0.02061 0.02153 0.02210 0.02384 Eigenvalues --- 0.02415 0.03411 0.04436 0.05888 0.07706 Eigenvalues --- 0.10678 0.13198 0.13324 0.15439 0.15914 Eigenvalues --- 0.15998 0.16001 0.16013 0.16081 0.18807 Eigenvalues --- 0.21988 0.22157 0.22805 0.24248 0.24787 Eigenvalues --- 0.27964 0.30611 0.34458 0.34737 0.34793 Eigenvalues --- 0.34909 0.35082 0.35398 0.35578 0.35670 Eigenvalues --- 0.36211 0.37386 0.44403 0.45772 0.51486 Eigenvalues --- 0.53217 0.59047 0.71515 0.81278 1.07307 Eigenvalues --- 2.94719 RFO step: Lambda=-6.74839208D-03 EMin= 1.18071389D-02 Quartic linear search produced a step of -0.50759. Iteration 1 RMS(Cart)= 0.06088037 RMS(Int)= 0.00398298 Iteration 2 RMS(Cart)= 0.00382440 RMS(Int)= 0.00079741 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00079737 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64462 -0.00137 -0.00288 0.01182 0.00894 2.65356 R2 2.63162 0.00720 0.00859 -0.01042 -0.00190 2.62972 R3 2.05994 -0.00045 -0.00069 0.00024 -0.00046 2.05948 R4 2.67137 -0.01357 -0.01470 -0.02186 -0.03650 2.63487 R5 2.05769 -0.00065 -0.00111 -0.00061 -0.00173 2.05597 R6 2.67231 -0.00723 0.00040 0.00499 0.00547 2.67778 R7 2.82795 -0.01329 -0.01987 0.02938 0.00951 2.83746 R8 2.63771 -0.00165 -0.00311 -0.01146 -0.01456 2.62315 R9 2.89671 -0.03458 -0.04278 0.02110 -0.02168 2.87504 R10 2.65885 -0.01027 -0.01013 0.00734 -0.00286 2.65599 R11 2.05754 0.00064 -0.00061 0.00047 -0.00014 2.05740 R12 2.05751 -0.00035 -0.00069 0.00043 -0.00027 2.05724 R13 2.76763 -0.00648 -0.00287 0.00596 0.00309 2.77072 R14 2.09745 -0.00663 -0.00706 0.00852 0.00146 2.09891 R15 2.13330 -0.01663 -0.03203 -0.00553 -0.03661 2.09670 R16 2.83116 -0.03162 -0.06963 -0.08730 -0.15581 2.67535 R17 3.94739 0.00688 -0.00973 0.00597 -0.00502 3.94237 R18 2.09765 0.00391 0.00018 0.00832 0.00850 2.10615 R19 2.07993 -0.00108 -0.01316 0.00965 -0.00352 2.07641 R20 3.13659 0.00451 -0.04381 0.07518 0.03137 3.16796 A1 2.09096 0.00284 0.00976 0.00039 0.01011 2.10107 A2 2.09920 -0.00237 -0.00499 -0.00760 -0.01258 2.08662 A3 2.09293 -0.00043 -0.00473 0.00727 0.00255 2.09548 A4 2.10429 -0.00262 -0.00936 -0.00136 -0.01063 2.09366 A5 2.08903 0.00168 0.00637 -0.00719 -0.00089 2.08815 A6 2.08977 0.00089 0.00297 0.00851 0.01143 2.10119 A7 2.08435 -0.00130 -0.00374 0.00325 -0.00066 2.08369 A8 2.12721 0.00406 0.01749 -0.01007 0.00701 2.13422 A9 2.06584 -0.00185 -0.01534 0.01351 -0.00228 2.06356 A10 2.08128 0.00980 0.02050 0.00069 0.02119 2.10247 A11 2.06340 -0.01228 -0.05004 0.02214 -0.02808 2.03533 A12 2.12605 0.00267 0.03069 -0.01938 0.01109 2.13714 A13 2.11081 -0.00713 -0.01942 -0.00118 -0.02061 2.09020 A14 2.08139 0.00488 0.01017 0.01018 0.02037 2.10175 A15 2.09099 0.00225 0.00924 -0.00901 0.00024 2.09124 A16 2.09364 -0.00138 0.00235 -0.00112 0.00113 2.09478 A17 2.09038 0.00216 -0.00153 0.00957 0.00809 2.09847 A18 2.09909 -0.00079 -0.00085 -0.00846 -0.00926 2.08983 A19 1.98169 0.01194 0.05460 -0.05639 -0.00106 1.98063 A20 1.99156 -0.01230 -0.01846 -0.02919 -0.04946 1.94209 A21 1.90226 -0.01757 -0.03241 0.01099 -0.02238 1.87988 A22 1.91965 -0.00032 0.00189 -0.04073 -0.04129 1.87836 A23 1.83153 -0.01156 -0.06247 0.07962 0.01530 1.84683 A24 1.96847 -0.01376 -0.01835 -0.04351 -0.06323 1.90524 A25 2.00340 -0.00254 0.00344 -0.02849 -0.02630 1.97710 A26 1.82276 0.00270 0.01220 -0.02688 -0.01734 1.80542 A27 2.01809 -0.01089 -0.02202 -0.06592 -0.08795 1.93014 A28 2.06003 0.01770 0.02644 -0.01024 0.01701 2.07704 A29 1.76058 0.02614 0.00345 -0.00263 -0.00002 1.76056 D1 0.03417 -0.00161 -0.00883 -0.00898 -0.01786 0.01630 D2 -3.12288 -0.00507 -0.01055 -0.01265 -0.02325 3.13705 D3 -3.12228 0.00113 -0.00518 -0.00375 -0.00902 -3.13130 D4 0.00386 -0.00233 -0.00691 -0.00741 -0.01441 -0.01055 D5 -0.01604 0.00286 0.01303 0.01067 0.02368 0.00764 D6 3.11310 0.00174 0.01064 0.00976 0.02033 3.13344 D7 3.14036 0.00015 0.00940 0.00559 0.01492 -3.12791 D8 -0.01369 -0.00097 0.00701 0.00467 0.01157 -0.00212 D9 -0.01263 -0.00313 0.00016 -0.00460 -0.00439 -0.01702 D10 -3.03686 -0.01214 0.01585 -0.07312 -0.05757 -3.09443 D11 -3.13876 0.00033 0.00185 -0.00080 0.00115 -3.13761 D12 0.12019 -0.00868 0.01753 -0.06932 -0.05203 0.06816 D13 -0.02682 0.00644 0.00413 0.01633 0.02066 -0.00616 D14 -3.00262 0.00492 -0.00632 -0.00451 -0.01076 -3.01338 D15 3.00154 0.01554 -0.00827 0.08088 0.07232 3.07386 D16 0.02574 0.01401 -0.01872 0.06004 0.04090 0.06663 D17 -2.10400 0.01601 -0.02791 0.20545 0.17654 -1.92746 D18 -0.01904 0.00715 -0.02333 0.11515 0.09299 0.07395 D19 1.15375 0.00706 -0.01326 0.13827 0.12385 1.27760 D20 -3.04447 -0.00180 -0.00868 0.04798 0.04030 -3.00418 D21 0.04528 -0.00539 -0.00034 -0.01487 -0.01529 0.02999 D22 -3.09580 -0.00206 -0.00547 -0.01229 -0.01783 -3.11363 D23 3.01491 -0.00524 0.00350 0.01091 0.01426 3.02917 D24 -0.12617 -0.00190 -0.00164 0.01350 0.01173 -0.11445 D25 2.95603 0.00632 0.01864 0.02096 0.04012 2.99615 D26 -1.10855 0.00564 0.05546 -0.11247 -0.05691 -1.16546 D27 0.92145 0.02512 0.08858 -0.05153 0.03641 0.95786 D28 -0.01530 0.00410 0.00917 -0.00259 0.00712 -0.00818 D29 2.20332 0.00341 0.04598 -0.13601 -0.08991 2.11340 D30 -2.04987 0.02289 0.07911 -0.07507 0.00341 -2.04646 D31 -0.02403 0.00088 -0.00799 0.00135 -0.00670 -0.03074 D32 3.13008 0.00199 -0.00558 0.00214 -0.00350 3.12658 D33 3.11705 -0.00247 -0.00283 -0.00125 -0.00418 3.11287 D34 -0.01203 -0.00137 -0.00042 -0.00046 -0.00097 -0.01300 D35 -1.04063 0.01584 -0.07213 -0.00511 -0.07996 -1.12060 D36 3.11431 0.01762 -0.08888 0.01022 -0.07544 3.03886 D37 -1.72139 0.01315 0.06274 0.05641 0.11968 -1.60171 D38 -1.22805 0.00915 0.02348 0.04567 0.06862 -1.15944 Item Value Threshold Converged? Maximum Force 0.034579 0.000450 NO RMS Force 0.010144 0.000300 NO Maximum Displacement 0.250107 0.001800 NO RMS Displacement 0.060965 0.001200 NO Predicted change in Energy=-9.549954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879671 -1.105495 -0.310748 2 6 0 -1.614025 -1.558667 0.094909 3 6 0 -0.613782 -0.639990 0.410603 4 6 0 -0.882440 0.746722 0.297494 5 6 0 -2.126362 1.189946 -0.130361 6 6 0 -3.137792 0.257662 -0.418896 7 1 0 -3.659614 -1.829220 -0.546640 8 1 0 -1.426676 -2.627044 0.179485 9 1 0 -2.323759 2.254804 -0.241919 10 1 0 -4.117578 0.606178 -0.740925 11 8 0 3.214825 -0.125325 0.599387 12 6 0 0.297753 1.687498 0.489218 13 1 0 0.064010 2.745872 0.246614 14 1 0 0.671458 1.656896 1.533464 15 6 0 0.774557 -1.065699 0.792494 16 1 0 0.939564 -0.848504 1.873126 17 1 0 0.930369 -2.151190 0.723423 18 16 0 2.021084 -0.210795 -0.247625 19 8 0 1.310996 1.298031 -0.419605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404202 0.000000 3 C 2.423076 1.394316 0.000000 4 C 2.790986 2.427154 1.417019 0.000000 5 C 2.422615 2.805014 2.434996 1.388110 0.000000 6 C 1.391588 2.425883 2.804367 2.416404 1.405487 7 H 1.089832 2.160838 3.407005 3.880817 3.411673 8 H 2.160239 1.087971 2.159304 3.419417 3.892939 9 H 3.406667 3.893550 3.424856 2.154687 1.088730 10 H 2.155757 3.413641 3.893011 3.400615 2.162987 11 O 6.239548 5.062288 3.867654 4.199903 5.548941 12 C 4.305436 3.787869 2.500855 1.521404 2.551033 13 H 4.879441 4.622540 3.456929 2.212455 2.713070 14 H 4.862350 4.199133 2.861528 2.184179 3.288488 15 C 3.817344 2.536724 1.501517 2.505101 3.788790 16 H 4.407030 3.191740 2.143673 2.889128 4.191556 17 H 4.084042 2.687017 2.183114 3.444647 4.608226 18 S 4.982155 3.892056 2.749543 3.105550 4.379170 19 O 4.832233 4.120824 2.854810 2.372621 3.451199 6 7 8 9 10 6 C 0.000000 7 H 2.154923 0.000000 8 H 3.406978 2.479877 0.000000 9 H 2.163919 4.307739 4.981443 0.000000 10 H 1.088644 2.485687 4.306022 2.486918 0.000000 11 O 6.445100 7.174577 5.289466 6.086766 7.489704 12 C 3.830413 5.394540 4.656700 2.780058 4.709315 13 H 4.109213 5.951983 5.576278 2.486213 4.799917 14 H 4.503326 5.936163 4.958585 3.532818 5.404787 15 C 4.304094 4.694478 2.767491 4.657822 5.392544 16 H 4.806433 5.288621 3.410384 4.975260 5.875717 17 H 4.863887 4.773330 2.465354 5.561836 5.935416 18 S 5.182932 5.914308 4.231753 4.995685 6.212403 19 O 4.568816 5.873909 4.822859 3.762768 5.481908 11 12 13 14 15 11 O 0.000000 12 C 3.436244 0.000000 13 H 4.277366 1.110698 0.000000 14 H 3.243074 1.109524 1.791883 0.000000 15 C 2.622308 2.810589 3.915474 2.823506 0.000000 16 H 2.705958 2.959464 4.041247 2.542494 1.114525 17 H 3.055855 3.897509 4.995913 3.901887 1.098790 18 S 1.466203 2.667643 3.579985 2.912393 1.834812 19 O 2.586282 1.415734 2.023627 2.086210 2.710013 16 17 18 19 16 H 0.000000 17 H 1.737496 0.000000 18 S 2.464536 2.428523 0.000000 19 O 3.162624 3.653563 1.676412 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 -2.945805 -0.955130 -0.249711 2 6 0 -1.680415 -1.503442 0.014722 3 6 0 -0.607757 -0.665414 0.316765 4 6 0 -0.804680 0.737763 0.332782 5 6 0 -2.050743 1.276867 0.043745 6 6 0 -3.133200 0.423663 -0.231436 7 1 0 -3.781837 -1.616767 -0.475589 8 1 0 -1.548442 -2.583298 0.001443 9 1 0 -2.195018 2.355918 0.030768 10 1 0 -4.113541 0.846489 -0.444263 11 8 0 3.247074 -0.363062 0.229528 12 6 0 0.438703 1.598685 0.498561 13 1 0 0.247684 2.683748 0.357855 14 1 0 0.890172 1.464607 1.503172 15 6 0 0.779473 -1.190702 0.549616 16 1 0 1.040217 -1.070457 1.626519 17 1 0 0.867122 -2.273540 0.384939 18 16 0 1.988113 -0.318813 -0.520679 19 8 0 1.354224 1.233132 -0.517558 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4026843 0.6986086 0.5782380 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 341.5046208463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000509 -0.000685 -0.000751 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764018345085E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-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 0.001780630 -0.003150053 0.001089398 2 6 -0.003286585 -0.001748518 0.002270580 3 6 0.012141798 0.001240841 -0.002484655 4 6 0.014408783 0.001566749 -0.002271521 5 6 -0.005985830 -0.000229662 0.001298128 6 6 0.000983515 0.004062313 0.000019675 7 1 0.000308103 -0.000040019 0.000070401 8 1 0.000126240 -0.000148842 -0.000719002 9 1 -0.000249443 0.000224277 -0.000141990 10 1 0.000117795 0.000185141 0.000043214 11 8 -0.004065854 0.000420767 -0.000322813 12 6 -0.017302803 -0.000062482 0.009993995 13 1 0.001558724 -0.002853682 -0.002737084 14 1 0.000565528 0.000668003 -0.000873115 15 6 -0.014721212 0.003389517 0.004786609 16 1 0.001708149 0.000375343 -0.001979958 17 1 0.000191324 -0.002029507 -0.002143700 18 16 0.007090445 -0.005696459 -0.001686745 19 8 0.004630693 0.003826271 -0.004211418 ------------------------------------------------------------------- Cartesian Forces: Max 0.017302803 RMS 0.004778324 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 0.012178684 RMS 0.002670939 Search for a local minimum. Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 DE= -8.96D-03 DEPred=-9.55D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.7568D-01 1.2330D+00 Trust test= 9.38D-01 RLast= 4.11D-01 DXMaxT set to 4.76D-01 ITU= 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01230 0.01543 0.01560 0.01815 0.01845 Eigenvalues --- 0.01982 0.02053 0.02100 0.02230 0.02350 Eigenvalues --- 0.02633 0.03574 0.05086 0.06979 0.07613 Eigenvalues --- 0.10859 0.13196 0.13860 0.15339 0.15855 Eigenvalues --- 0.15993 0.16001 0.16003 0.16123 0.19531 Eigenvalues --- 0.21989 0.22171 0.23008 0.24258 0.24591 Eigenvalues --- 0.27805 0.30474 0.34702 0.34792 0.34810 Eigenvalues --- 0.34943 0.35085 0.35376 0.35577 0.35884 Eigenvalues --- 0.36055 0.37423 0.44688 0.46941 0.51529 Eigenvalues --- 0.53322 0.57791 0.71185 0.77749 1.06624 Eigenvalues --- 4.88781 RFO step: Lambda=-3.04869981D-03 EMin= 1.23003661D-02 Quartic linear search produced a step of -0.05934. Iteration 1 RMS(Cart)= 0.04306526 RMS(Int)= 0.00144717 Iteration 2 RMS(Cart)= 0.00163272 RMS(Int)= 0.00020613 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00020612 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65356 -0.00210 -0.00053 -0.00641 -0.00701 2.64654 R2 2.62972 0.00244 0.00011 0.00978 0.00977 2.63949 R3 2.05948 -0.00021 0.00003 -0.00057 -0.00054 2.05894 R4 2.63487 0.00222 0.00217 0.00335 0.00557 2.64045 R5 2.05597 0.00011 0.00010 0.00027 0.00037 2.05634 R6 2.67778 -0.00064 -0.00032 -0.00748 -0.00768 2.67010 R7 2.83746 -0.01218 -0.00056 -0.03262 -0.03318 2.80427 R8 2.62315 0.00443 0.00086 0.01470 0.01563 2.63878 R9 2.87504 -0.00810 0.00129 -0.02751 -0.02622 2.84882 R10 2.65599 -0.00231 0.00017 -0.00876 -0.00865 2.64734 R11 2.05740 0.00028 0.00001 0.00130 0.00131 2.05871 R12 2.05724 -0.00006 0.00002 -0.00012 -0.00011 2.05713 R13 2.77072 -0.00347 -0.00018 -0.00322 -0.00340 2.76732 R14 2.09891 -0.00245 -0.00009 -0.00966 -0.00975 2.08917 R15 2.09670 -0.00133 0.00217 -0.00453 -0.00222 2.09447 R16 2.67535 0.00926 0.00925 0.03213 0.04137 2.71672 R17 3.94237 0.00078 0.00030 -0.00378 -0.00355 3.93882 R18 2.10615 -0.00159 -0.00050 -0.00174 -0.00225 2.10390 R19 2.07641 0.00217 0.00021 0.00803 0.00824 2.08465 R20 3.16796 0.00582 -0.00186 0.00200 0.00014 3.16810 A1 2.10107 -0.00006 -0.00060 0.00034 -0.00031 2.10076 A2 2.08662 -0.00022 0.00075 -0.00207 -0.00130 2.08532 A3 2.09548 0.00028 -0.00015 0.00173 0.00161 2.09709 A4 2.09366 0.00021 0.00063 -0.00102 -0.00028 2.09337 A5 2.08815 -0.00024 0.00005 0.00129 0.00123 2.08938 A6 2.10119 0.00003 -0.00068 0.00002 -0.00077 2.10042 A7 2.08369 0.00079 0.00004 0.00476 0.00477 2.08846 A8 2.13422 -0.00357 -0.00042 -0.01157 -0.01253 2.12169 A9 2.06356 0.00287 0.00014 0.00985 0.00943 2.07299 A10 2.10247 -0.00182 -0.00126 -0.00456 -0.00605 2.09642 A11 2.03533 0.00506 0.00167 0.01916 0.02010 2.05543 A12 2.13714 -0.00302 -0.00066 -0.00675 -0.00819 2.12895 A13 2.09020 0.00080 0.00122 0.00118 0.00257 2.09277 A14 2.10175 -0.00016 -0.00121 0.00160 0.00030 2.10205 A15 2.09124 -0.00064 -0.00001 -0.00278 -0.00288 2.08835 A16 2.09478 0.00011 -0.00007 -0.00033 -0.00045 2.09433 A17 2.09847 0.00017 -0.00048 0.00275 0.00228 2.10075 A18 2.08983 -0.00028 0.00055 -0.00229 -0.00174 2.08809 A19 1.98063 -0.00089 0.00006 -0.00165 -0.00157 1.97906 A20 1.94209 0.00107 0.00294 0.01153 0.01447 1.95656 A21 1.87988 0.00707 0.00133 0.01330 0.01469 1.89456 A22 1.87836 0.00116 0.00245 0.01270 0.01513 1.89349 A23 1.84683 -0.00424 -0.00091 -0.01729 -0.01817 1.82866 A24 1.90524 0.00370 0.00375 0.02403 0.02770 1.93294 A25 1.97710 -0.00112 0.00156 -0.00124 0.00025 1.97735 A26 1.80542 0.00073 0.00103 0.01424 0.01513 1.82055 A27 1.93014 -0.00270 0.00522 -0.01696 -0.01174 1.91840 A28 2.07704 0.00248 -0.00101 0.00463 0.00332 2.08036 A29 1.76056 0.00327 0.00000 0.02897 0.02934 1.78991 D1 0.01630 -0.00040 0.00106 -0.00540 -0.00421 0.01209 D2 3.13705 -0.00012 0.00138 0.01068 0.01217 -3.13396 D3 -3.13130 -0.00022 0.00054 -0.00520 -0.00462 -3.13592 D4 -0.01055 0.00005 0.00085 0.01088 0.01177 0.00122 D5 0.00764 -0.00007 -0.00141 -0.00649 -0.00789 -0.00025 D6 3.13344 0.00030 -0.00121 0.00282 0.00152 3.13495 D7 -3.12791 -0.00024 -0.00089 -0.00667 -0.00747 -3.13538 D8 -0.00212 0.00013 -0.00069 0.00263 0.00194 -0.00018 D9 -0.01702 0.00038 0.00026 0.01158 0.01178 -0.00524 D10 -3.09443 -0.00119 0.00342 -0.04539 -0.04183 -3.13626 D11 -3.13761 0.00011 -0.00007 -0.00464 -0.00474 3.14084 D12 0.06816 -0.00146 0.00309 -0.06161 -0.05834 0.00982 D13 -0.00616 0.00013 -0.00123 -0.00597 -0.00729 -0.01345 D14 -3.01338 -0.00141 0.00064 -0.06901 -0.06886 -3.08224 D15 3.07386 0.00140 -0.00429 0.04791 0.04401 3.11787 D16 0.06663 -0.00014 -0.00243 -0.01513 -0.01755 0.04908 D17 -1.92746 -0.00035 -0.01048 0.06396 0.05340 -1.87407 D18 0.07395 0.00224 -0.00552 0.09602 0.09053 0.16448 D19 1.27760 -0.00183 -0.00735 0.00778 0.00040 1.27800 D20 -3.00418 0.00076 -0.00239 0.03984 0.03754 -2.96664 D21 0.02999 -0.00058 0.00091 -0.00579 -0.00470 0.02529 D22 -3.11363 -0.00066 0.00106 -0.00997 -0.00871 -3.12234 D23 3.02917 0.00169 -0.00085 0.06306 0.06176 3.09093 D24 -0.11445 0.00161 -0.00070 0.05889 0.05775 -0.05670 D25 2.99615 -0.00027 -0.00238 -0.02957 -0.03180 2.96435 D26 -1.16546 0.00140 0.00338 -0.00551 -0.00190 -1.16736 D27 0.95786 0.00089 -0.00216 -0.01590 -0.01794 0.93992 D28 -0.00818 -0.00196 -0.00042 -0.09421 -0.09482 -0.10299 D29 2.11340 -0.00029 0.00534 -0.07015 -0.06492 2.04848 D30 -2.04646 -0.00079 -0.00020 -0.08054 -0.08095 -2.12742 D31 -0.03074 0.00054 0.00040 0.01203 0.01227 -0.01846 D32 3.12658 0.00017 0.00021 0.00273 0.00290 3.12947 D33 3.11287 0.00062 0.00025 0.01618 0.01625 3.12911 D34 -0.01300 0.00025 0.00006 0.00687 0.00687 -0.00613 D35 -1.12060 0.00068 0.00474 0.06327 0.06796 -1.05264 D36 3.03886 0.00031 0.00448 0.06768 0.07218 3.11104 D37 -1.60171 0.00160 -0.00710 0.01742 0.01066 -1.59105 D38 -1.15944 0.00346 -0.00407 0.04516 0.04075 -1.11869 Item Value Threshold Converged? Maximum Force 0.012179 0.000450 NO RMS Force 0.002671 0.000300 NO Maximum Displacement 0.201983 0.001800 NO RMS Displacement 0.042841 0.001200 NO Predicted change in Energy=-1.662918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881606 -1.108524 -0.282619 2 6 0 -1.610284 -1.559119 0.094312 3 6 0 -0.596114 -0.637387 0.366740 4 6 0 -0.859758 0.746120 0.253424 5 6 0 -2.123082 1.188332 -0.144503 6 6 0 -3.139208 0.259045 -0.402316 7 1 0 -3.668366 -1.833701 -0.488134 8 1 0 -1.419314 -2.627170 0.177384 9 1 0 -2.326863 2.253226 -0.250906 10 1 0 -4.125674 0.609078 -0.701289 11 8 0 3.170215 -0.154719 0.706272 12 6 0 0.285106 1.700192 0.480753 13 1 0 0.048562 2.743771 0.202892 14 1 0 0.636251 1.687317 1.531927 15 6 0 0.765517 -1.075011 0.762437 16 1 0 0.944859 -0.877211 1.843284 17 1 0 0.923206 -2.161459 0.654242 18 16 0 2.049264 -0.198256 -0.235028 19 8 0 1.370205 1.327156 -0.385372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400490 0.000000 3 C 2.422212 1.397264 0.000000 4 C 2.795517 2.429554 1.412954 0.000000 5 C 2.422805 2.805081 2.434389 1.396383 0.000000 6 C 1.396757 2.426925 2.803990 2.421390 1.400912 7 H 1.089545 2.156464 3.405980 3.885056 3.411550 8 H 2.157820 1.088166 2.161654 3.420230 3.893194 9 H 3.407361 3.894436 3.425291 2.162895 1.089425 10 H 2.161746 3.414856 3.892576 3.405358 2.157759 11 O 6.205819 5.019961 3.812281 4.154186 5.526897 12 C 4.301126 3.790111 2.500765 1.507529 2.540140 13 H 4.864338 4.612854 3.445967 2.195042 2.693717 14 H 4.846094 4.201548 2.877610 2.181391 3.267005 15 C 3.794044 2.514991 1.483958 2.493417 3.780114 16 H 4.383469 3.170592 2.147625 2.901637 4.198812 17 H 4.057459 2.663627 2.171126 3.434185 4.597713 18 S 5.014413 3.918253 2.748270 3.097231 4.397646 19 O 4.901121 4.176600 2.879498 2.391317 3.504331 6 7 8 9 10 6 C 0.000000 7 H 2.160314 0.000000 8 H 3.409447 2.476034 0.000000 9 H 2.158608 4.308002 4.982504 0.000000 10 H 1.088588 2.494340 4.309264 2.478263 0.000000 11 O 6.419422 7.142252 5.239896 6.077191 7.469579 12 C 3.818722 5.390461 4.660809 2.768312 4.694969 13 H 4.086810 5.936861 5.567973 2.467632 4.774799 14 H 4.476086 5.916751 4.967388 3.504110 5.368965 15 C 4.287567 4.668924 2.743168 4.654765 5.376095 16 H 4.797227 5.256636 3.380369 4.988930 5.864657 17 H 4.845447 4.742887 2.435504 5.556229 5.916462 18 S 5.211272 5.952313 4.254497 5.016025 6.244922 19 O 4.634215 5.948845 4.871837 3.813659 5.551587 11 12 13 14 15 11 O 0.000000 12 C 3.437355 0.000000 13 H 4.289447 1.105540 0.000000 14 H 3.239719 1.108348 1.796610 0.000000 15 C 2.575396 2.830528 3.925585 2.870415 0.000000 16 H 2.601346 2.989108 4.075014 2.601727 1.113337 17 H 3.013098 3.917858 5.002999 3.957999 1.103150 18 S 1.464402 2.688624 3.584705 2.945187 1.847064 19 O 2.574428 1.437626 2.024746 2.084332 2.730113 16 17 18 19 16 H 0.000000 17 H 1.750309 0.000000 18 S 2.449505 2.431661 0.000000 19 O 3.163393 3.667566 1.676486 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 -2.955789 -0.957897 -0.216573 2 6 0 -1.686046 -1.503707 0.009736 3 6 0 -0.600503 -0.661877 0.265207 4 6 0 -0.791240 0.737974 0.287086 5 6 0 -2.055266 1.276820 0.038553 6 6 0 -3.141980 0.426327 -0.202842 7 1 0 -3.798024 -1.621534 -0.409789 8 1 0 -1.551660 -2.583355 -0.010426 9 1 0 -2.204524 2.355969 0.036422 10 1 0 -4.127738 0.850793 -0.384864 11 8 0 3.202791 -0.404150 0.310167 12 6 0 0.422453 1.609103 0.488894 13 1 0 0.225071 2.683323 0.317691 14 1 0 0.858587 1.488766 1.500695 15 6 0 0.761402 -1.201021 0.503256 16 1 0 1.041428 -1.105420 1.576552 17 1 0 0.845670 -2.280983 0.294635 18 16 0 2.006703 -0.309716 -0.529432 19 8 0 1.407929 1.255846 -0.496406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3943946 0.6987496 0.5759484 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 341.4536584647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002218 0.001457 0.001207 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780124953954E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000909833 -0.000938057 0.000056669 2 6 -0.003967726 -0.001273373 -0.000655848 3 6 0.003829949 0.002130403 0.000342065 4 6 0.003723222 0.001081207 -0.001890233 5 6 -0.001540750 -0.000790189 0.001482796 6 6 0.000949324 0.001084409 0.000394179 7 1 -0.000162149 0.000330678 0.000030866 8 1 0.000003608 -0.000045048 0.000028131 9 1 0.000433641 -0.000062601 -0.000032252 10 1 -0.000034149 -0.000429614 -0.000024106 11 8 0.002245075 0.001215396 -0.001252692 12 6 -0.001896565 -0.002759942 0.001686342 13 1 0.001753796 -0.000213795 -0.002326151 14 1 -0.000157703 0.000540179 -0.000292716 15 6 -0.003389308 0.000388148 -0.000875056 16 1 0.000253118 -0.000146409 -0.001147508 17 1 0.000168086 -0.000329100 -0.000608387 18 16 0.001651719 -0.003836968 0.004379268 19 8 -0.004773021 0.004054678 0.000704632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004773021 RMS 0.001811860 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 0.008033081 RMS 0.001978114 Search for a local minimum. Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 27 DE= -1.61D-03 DEPred=-1.66D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.0000D-01 8.1458D-01 Trust test= 9.69D-01 RLast= 2.72D-01 DXMaxT set to 8.00D-01 ITU= 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01124 0.01260 0.01544 0.01755 0.01829 Eigenvalues --- 0.01986 0.02053 0.02207 0.02276 0.02321 Eigenvalues --- 0.02625 0.03532 0.04922 0.06532 0.07893 Eigenvalues --- 0.10725 0.13232 0.15368 0.15428 0.15916 Eigenvalues --- 0.15999 0.16000 0.16021 0.17402 0.19916 Eigenvalues --- 0.21989 0.22169 0.23011 0.24425 0.26162 Eigenvalues --- 0.28232 0.30632 0.33445 0.34745 0.34795 Eigenvalues --- 0.34904 0.35082 0.35542 0.35721 0.35849 Eigenvalues --- 0.35996 0.37479 0.43676 0.47235 0.51533 Eigenvalues --- 0.53752 0.59611 0.72752 0.82255 1.07722 Eigenvalues --- 4.85920 RFO step: Lambda=-1.47473834D-03 EMin= 1.12387824D-02 Quartic linear search produced a step of 0.02848. Iteration 1 RMS(Cart)= 0.05054832 RMS(Int)= 0.00110042 Iteration 2 RMS(Cart)= 0.00134591 RMS(Int)= 0.00006238 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00006238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64654 -0.00173 -0.00020 -0.00460 -0.00480 2.64174 R2 2.63949 -0.00073 0.00028 0.00332 0.00357 2.64306 R3 2.05894 -0.00011 -0.00002 -0.00078 -0.00079 2.05815 R4 2.64045 0.00361 0.00016 0.01124 0.01142 2.65187 R5 2.05634 0.00005 0.00001 0.00034 0.00035 2.05669 R6 2.67010 -0.00005 -0.00022 -0.00572 -0.00591 2.66419 R7 2.80427 -0.00340 -0.00095 -0.02053 -0.02148 2.78280 R8 2.63878 0.00042 0.00045 0.00598 0.00643 2.64521 R9 2.84882 -0.00109 -0.00075 -0.01231 -0.01306 2.83576 R10 2.64734 -0.00107 -0.00025 -0.00516 -0.00544 2.64190 R11 2.05871 -0.00014 0.00004 0.00031 0.00035 2.05907 R12 2.05713 -0.00010 0.00000 -0.00036 -0.00036 2.05677 R13 2.76732 0.00095 -0.00010 -0.00099 -0.00109 2.76623 R14 2.08917 0.00001 -0.00028 -0.00341 -0.00369 2.08548 R15 2.09447 0.00208 -0.00006 -0.00054 -0.00059 2.09388 R16 2.71672 -0.00132 0.00118 -0.02124 -0.02005 2.69667 R17 3.93882 -0.00268 -0.00010 -0.01927 -0.01939 3.91942 R18 2.10390 -0.00110 -0.00006 -0.00326 -0.00332 2.10058 R19 2.08465 0.00041 0.00023 0.00587 0.00611 2.09076 R20 3.16810 0.00424 0.00000 0.01079 0.01079 3.17889 A1 2.10076 -0.00053 -0.00001 -0.00127 -0.00129 2.09946 A2 2.08532 0.00062 -0.00004 0.00096 0.00092 2.08624 A3 2.09709 -0.00009 0.00005 0.00035 0.00040 2.09748 A4 2.09337 0.00048 -0.00001 0.00077 0.00082 2.09419 A5 2.08938 -0.00023 0.00004 -0.00073 -0.00073 2.08866 A6 2.10042 -0.00024 -0.00002 -0.00005 -0.00010 2.10032 A7 2.08846 -0.00021 0.00014 -0.00026 -0.00028 2.08818 A8 2.12169 -0.00152 -0.00036 -0.00631 -0.00694 2.11475 A9 2.07299 0.00173 0.00027 0.00691 0.00691 2.07990 A10 2.09642 -0.00174 -0.00017 -0.00241 -0.00259 2.09382 A11 2.05543 0.00631 0.00057 0.01488 0.01538 2.07081 A12 2.12895 -0.00457 -0.00023 -0.01151 -0.01183 2.11711 A13 2.09277 0.00162 0.00007 0.00306 0.00311 2.09588 A14 2.10205 -0.00121 0.00001 -0.00187 -0.00188 2.10017 A15 2.08835 -0.00042 -0.00008 -0.00113 -0.00123 2.08713 A16 2.09433 0.00037 -0.00001 0.00042 0.00038 2.09470 A17 2.10075 -0.00061 0.00006 -0.00057 -0.00049 2.10026 A18 2.08809 0.00025 -0.00005 0.00014 0.00010 2.08820 A19 1.97906 -0.00305 -0.00004 -0.00465 -0.00473 1.97433 A20 1.95656 0.00142 0.00041 0.00352 0.00390 1.96046 A21 1.89456 0.00366 0.00042 0.00728 0.00767 1.90224 A22 1.89349 0.00132 0.00043 0.01673 0.01713 1.91062 A23 1.82866 -0.00131 -0.00052 -0.02437 -0.02491 1.80374 A24 1.93294 0.00087 0.00079 0.01166 0.01239 1.94533 A25 1.97735 -0.00010 0.00001 0.00046 0.00041 1.97776 A26 1.82055 0.00012 0.00043 0.01027 0.01061 1.83115 A27 1.91840 -0.00186 -0.00033 -0.01561 -0.01594 1.90246 A28 2.08036 0.00241 0.00009 0.01895 0.01906 2.09941 A29 1.78991 -0.00088 0.00084 0.01146 0.01229 1.80219 D1 0.01209 0.00009 -0.00012 -0.00157 -0.00166 0.01043 D2 -3.13396 0.00043 0.00035 -0.00354 -0.00317 -3.13713 D3 -3.13592 -0.00008 -0.00013 0.00527 0.00516 -3.13076 D4 0.00122 0.00025 0.00034 0.00330 0.00365 0.00486 D5 -0.00025 -0.00020 -0.00022 0.00368 0.00346 0.00321 D6 3.13495 -0.00013 0.00004 0.00140 0.00141 3.13637 D7 -3.13538 -0.00003 -0.00021 -0.00321 -0.00340 -3.13878 D8 -0.00018 0.00005 0.00006 -0.00550 -0.00545 -0.00562 D9 -0.00524 0.00028 0.00034 -0.01042 -0.01014 -0.01538 D10 -3.13626 0.00111 -0.00119 -0.04860 -0.04970 3.09722 D11 3.14084 -0.00006 -0.00013 -0.00843 -0.00862 3.13222 D12 0.00982 0.00078 -0.00166 -0.04661 -0.04818 -0.03837 D13 -0.01345 -0.00053 -0.00021 0.02051 0.02026 0.00681 D14 -3.08224 -0.00043 -0.00196 0.00646 0.00433 -3.07791 D15 3.11787 -0.00136 0.00125 0.05754 0.05895 -3.10637 D16 0.04908 -0.00126 -0.00050 0.04350 0.04301 0.09209 D17 -1.87407 -0.00058 0.00152 0.06423 0.06572 -1.80834 D18 0.16448 0.00009 0.00258 0.08536 0.08799 0.25247 D19 1.27800 0.00025 0.00001 0.02642 0.02639 1.30439 D20 -2.96664 0.00092 0.00107 0.04755 0.04865 -2.91799 D21 0.02529 0.00044 -0.00013 -0.01842 -0.01851 0.00677 D22 -3.12234 0.00014 -0.00025 -0.00637 -0.00657 -3.12891 D23 3.09093 0.00080 0.00176 -0.00262 -0.00097 3.08995 D24 -0.05670 0.00050 0.00164 0.00943 0.01097 -0.04573 D25 2.96435 -0.00288 -0.00091 -0.07775 -0.07864 2.88571 D26 -1.16736 -0.00234 -0.00005 -0.05626 -0.05629 -1.22365 D27 0.93992 -0.00184 -0.00051 -0.04960 -0.05008 0.88984 D28 -0.10299 -0.00291 -0.00270 -0.09250 -0.09522 -0.19822 D29 2.04848 -0.00238 -0.00185 -0.07101 -0.07288 1.97560 D30 -2.12742 -0.00187 -0.00231 -0.06435 -0.06667 -2.19409 D31 -0.01846 -0.00009 0.00035 0.00634 0.00665 -0.01181 D32 3.12947 -0.00016 0.00008 0.00861 0.00868 3.13815 D33 3.12911 0.00021 0.00046 -0.00561 -0.00520 3.12392 D34 -0.00613 0.00014 0.00020 -0.00334 -0.00317 -0.00930 D35 -1.05264 -0.00803 0.00194 -0.01804 -0.01610 -1.06874 D36 3.11104 -0.00561 0.00206 -0.00282 -0.00077 3.11027 D37 -1.59105 -0.00323 0.00030 0.01211 0.01241 -1.57864 D38 -1.11869 -0.00352 0.00116 0.01332 0.01449 -1.10420 Item Value Threshold Converged? Maximum Force 0.008033 0.000450 NO RMS Force 0.001978 0.000300 NO Maximum Displacement 0.196080 0.001800 NO RMS Displacement 0.050556 0.001200 NO Predicted change in Energy=-7.835697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889961 -1.106210 -0.275492 2 6 0 -1.615331 -1.563268 0.071897 3 6 0 -0.589233 -0.644004 0.339014 4 6 0 -0.847234 0.738228 0.236621 5 6 0 -2.123899 1.186532 -0.121909 6 6 0 -3.145828 0.265529 -0.370743 7 1 0 -3.683489 -1.826036 -0.471351 8 1 0 -1.426319 -2.632980 0.139013 9 1 0 -2.326729 2.253104 -0.214305 10 1 0 -4.136665 0.622101 -0.645890 11 8 0 3.204427 -0.064704 0.792201 12 6 0 0.286251 1.699112 0.445839 13 1 0 0.057253 2.721492 0.099131 14 1 0 0.619599 1.733271 1.501990 15 6 0 0.747493 -1.095301 0.760939 16 1 0 0.901917 -0.945290 1.851471 17 1 0 0.917419 -2.175922 0.595215 18 16 0 2.109709 -0.193512 -0.171015 19 8 0 1.383538 1.309536 -0.379129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397949 0.000000 3 C 2.425819 1.403308 0.000000 4 C 2.799454 2.431869 1.409827 0.000000 5 C 2.422210 2.803141 2.432799 1.399784 0.000000 6 C 1.398645 2.425458 2.804850 2.424020 1.398036 7 H 1.089126 2.154401 3.410030 3.888575 3.410277 8 H 2.155246 1.088353 2.167196 3.421974 3.891448 9 H 3.406752 3.892646 3.423198 2.164969 1.089611 10 H 2.162990 3.412943 3.893242 3.407737 2.155079 11 O 6.274254 5.098490 3.864302 4.167652 5.549077 12 C 4.298659 3.794597 2.503612 1.500619 2.528616 13 H 4.845380 4.599722 3.435411 2.184110 2.676263 14 H 4.851711 4.231695 2.909506 2.177812 3.234618 15 C 3.782246 2.505337 1.472592 2.485939 3.772410 16 H 4.350655 3.144092 2.145187 2.915733 4.194575 17 H 4.049513 2.657824 2.163888 3.425618 4.590205 18 S 5.083368 3.976325 2.783408 3.126950 4.453131 19 O 4.910128 4.177277 2.867730 2.383670 3.519007 6 7 8 9 10 6 C 0.000000 7 H 2.161907 0.000000 8 H 3.408506 2.473564 0.000000 9 H 2.155424 4.306535 4.980902 0.000000 10 H 1.088397 2.495838 4.307853 2.474329 0.000000 11 O 6.464305 7.220958 5.335401 6.081034 7.512087 12 C 3.808035 5.387646 4.668410 2.751429 4.681240 13 H 4.063529 5.915962 5.556342 2.449694 4.748836 14 H 4.454193 5.922778 5.010752 3.449165 5.335741 15 C 4.276741 4.656835 2.734357 4.649060 5.365039 16 H 4.773736 5.215090 3.346862 4.992124 5.837879 17 H 4.837740 4.735856 2.431076 5.549422 5.908726 18 S 5.279326 6.026315 4.307043 5.066536 6.317272 19 O 4.648137 5.959452 4.869004 3.831914 5.569234 11 12 13 14 15 11 O 0.000000 12 C 3.427356 0.000000 13 H 4.260040 1.103588 0.000000 14 H 3.227670 1.108035 1.805775 0.000000 15 C 2.664513 2.849697 3.934759 2.926830 0.000000 16 H 2.683102 3.057401 4.150836 2.715977 1.111579 17 H 3.118726 3.928941 4.997064 4.024019 1.106382 18 S 1.463825 2.699543 3.575304 2.954973 1.880796 19 O 2.564408 1.427018 1.995340 2.074069 2.736339 16 17 18 19 16 H 0.000000 17 H 1.758657 0.000000 18 S 2.472727 2.436928 0.000000 19 O 3.208080 3.648977 1.682198 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 -2.985069 -0.940354 -0.204391 2 6 0 -1.716785 -1.498158 -0.018453 3 6 0 -0.613280 -0.665971 0.224480 4 6 0 -0.789073 0.732378 0.260915 5 6 0 -2.060950 1.282571 0.063399 6 6 0 -3.158782 0.446812 -0.161934 7 1 0 -3.838077 -1.593730 -0.382365 8 1 0 -1.592418 -2.578671 -0.057667 9 1 0 -2.201526 2.362969 0.078589 10 1 0 -4.145062 0.882140 -0.311432 11 8 0 3.235348 -0.346206 0.360998 12 6 0 0.418659 1.604908 0.439616 13 1 0 0.226354 2.665174 0.201368 14 1 0 0.847071 1.527144 1.458516 15 6 0 0.723789 -1.228133 0.478933 16 1 0 0.984998 -1.183487 1.558463 17 1 0 0.807557 -2.297968 0.209641 18 16 0 2.052461 -0.327262 -0.501096 19 8 0 1.409736 1.227246 -0.515118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255409 0.6871895 0.5674100 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 340.9155145981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001381 0.001213 0.001338 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780257232339E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030418 -0.000555209 0.000142100 2 6 -0.001841659 0.000580295 -0.000555100 3 6 -0.002523361 0.001768159 0.000436058 4 6 -0.002873559 -0.000223268 -0.001818594 5 6 -0.000374268 -0.000659250 -0.000121520 6 6 0.000458167 0.000535762 0.000248283 7 1 -0.000325098 0.000336278 -0.000229901 8 1 0.000272862 0.000299726 0.000242980 9 1 0.000475052 -0.000066186 0.000274407 10 1 -0.000260796 -0.000534538 0.000128689 11 8 -0.003186356 -0.001884868 -0.000401946 12 6 -0.001063032 -0.001409174 0.004243886 13 1 0.000364943 0.002472822 -0.000752382 14 1 -0.000707171 0.001033433 0.000321612 15 6 0.015811317 -0.000349546 -0.003284633 16 1 -0.000249288 0.000402144 -0.001693377 17 1 -0.000480415 0.001098143 0.000385720 18 16 -0.007934597 -0.002628992 0.007035752 19 8 0.003406841 -0.000215730 -0.004602035 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811317 RMS 0.002932910 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 0.032808497 RMS 0.007460131 Search for a local minimum. Step number 28 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 DE= -1.32D-05 DEPred=-7.84D-04 R= 1.69D-02 Trust test= 1.69D-02 RLast= 2.50D-01 DXMaxT set to 4.00D-01 ITU= -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00698 0.01450 0.01571 0.01740 0.01916 Eigenvalues --- 0.01991 0.02053 0.02234 0.02256 0.02349 Eigenvalues --- 0.02878 0.03734 0.04877 0.06017 0.07947 Eigenvalues --- 0.10718 0.13443 0.15388 0.15807 0.15890 Eigenvalues --- 0.15998 0.15999 0.16011 0.17399 0.20465 Eigenvalues --- 0.21995 0.22319 0.23086 0.24516 0.26253 Eigenvalues --- 0.28151 0.30956 0.33291 0.34744 0.34795 Eigenvalues --- 0.34902 0.35083 0.35528 0.35759 0.35831 Eigenvalues --- 0.36205 0.37780 0.46324 0.48019 0.51552 Eigenvalues --- 0.53967 0.61282 0.81576 0.84312 1.07807 Eigenvalues --- 6.94193 RFO step: Lambda=-8.96583637D-04 EMin= 6.98282280D-03 Quartic linear search produced a step of -0.49431. Iteration 1 RMS(Cart)= 0.02806634 RMS(Int)= 0.00042154 Iteration 2 RMS(Cart)= 0.00088009 RMS(Int)= 0.00015291 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64174 0.00094 0.00237 -0.00390 -0.00163 2.64011 R2 2.64306 0.00207 -0.00176 0.00282 0.00096 2.64402 R3 2.05815 0.00006 0.00039 -0.00055 -0.00016 2.05799 R4 2.65187 -0.00015 -0.00565 0.00926 0.00360 2.65547 R5 2.05669 -0.00023 -0.00018 -0.00005 -0.00023 2.05646 R6 2.66419 -0.00378 0.00292 -0.00264 0.00038 2.66457 R7 2.78280 0.01202 0.01062 -0.00541 0.00521 2.78800 R8 2.64521 -0.00227 -0.00318 0.00506 0.00199 2.64720 R9 2.83576 -0.00776 0.00646 -0.01822 -0.01177 2.82399 R10 2.64190 0.00024 0.00269 -0.00598 -0.00328 2.63862 R11 2.05907 -0.00018 -0.00017 0.00016 -0.00001 2.05906 R12 2.05677 0.00003 0.00018 -0.00029 -0.00011 2.05666 R13 2.76623 -0.00281 0.00054 -0.00228 -0.00175 2.76448 R14 2.08548 0.00245 0.00182 -0.00080 0.00102 2.08650 R15 2.09388 -0.00438 0.00029 -0.00717 -0.00693 2.08695 R16 2.69667 -0.00697 0.00991 0.01381 0.02368 2.72035 R17 3.91942 0.00320 0.00959 0.02917 0.03881 3.95823 R18 2.10058 -0.00164 0.00164 -0.00360 -0.00196 2.09862 R19 2.09076 -0.00120 -0.00302 0.00570 0.00268 2.09344 R20 3.17889 0.00005 -0.00534 0.01709 0.01176 3.19065 A1 2.09946 0.00120 0.00064 0.00004 0.00059 2.10005 A2 2.08624 -0.00009 -0.00045 0.00193 0.00152 2.08776 A3 2.09748 -0.00112 -0.00020 -0.00197 -0.00213 2.09535 A4 2.09419 -0.00141 -0.00040 0.00269 0.00228 2.09647 A5 2.08866 0.00110 0.00036 -0.00150 -0.00115 2.08751 A6 2.10032 0.00031 0.00005 -0.00115 -0.00111 2.09921 A7 2.08818 -0.00211 0.00014 -0.00551 -0.00512 2.08307 A8 2.11475 0.00856 0.00343 -0.00684 -0.00347 2.11128 A9 2.07990 -0.00638 -0.00341 0.01136 0.00789 2.08779 A10 2.09382 0.00660 0.00128 0.00224 0.00313 2.09695 A11 2.07081 -0.02549 -0.00760 0.00896 0.00049 2.07129 A12 2.11711 0.01883 0.00585 -0.00723 -0.00225 2.11486 A13 2.09588 -0.00424 -0.00154 0.00108 -0.00024 2.09564 A14 2.10017 0.00160 0.00093 -0.00247 -0.00165 2.09851 A15 2.08713 0.00264 0.00061 0.00141 0.00190 2.08903 A16 2.09470 -0.00005 -0.00019 -0.00042 -0.00058 2.09412 A17 2.10026 -0.00057 0.00024 -0.00215 -0.00193 2.09833 A18 2.08820 0.00063 -0.00005 0.00261 0.00254 2.09074 A19 1.97433 0.01314 0.00234 0.00888 0.01104 1.98537 A20 1.96046 0.00303 -0.00193 0.01459 0.01268 1.97314 A21 1.90224 -0.03281 -0.00379 -0.01996 -0.02373 1.87850 A22 1.91062 -0.00591 -0.00847 0.00204 -0.00648 1.90413 A23 1.80374 0.01388 0.01231 -0.02514 -0.01280 1.79094 A24 1.94533 -0.00035 -0.00613 0.00154 -0.00461 1.94073 A25 1.97776 -0.00025 -0.00020 -0.01182 -0.01205 1.96572 A26 1.83115 0.00033 -0.00524 0.00317 -0.00212 1.82904 A27 1.90246 0.00344 0.00788 -0.01622 -0.00834 1.89412 A28 2.09941 -0.02616 -0.00942 -0.00538 -0.01476 2.08466 A29 1.80219 -0.01910 -0.00607 0.00140 -0.00471 1.79748 D1 0.01043 0.00070 0.00082 -0.01411 -0.01330 -0.00287 D2 -3.13713 0.00170 0.00157 -0.00894 -0.00738 3.13868 D3 -3.13076 -0.00027 -0.00255 -0.00426 -0.00681 -3.13757 D4 0.00486 0.00072 -0.00180 0.00091 -0.00089 0.00397 D5 0.00321 -0.00064 -0.00171 0.00943 0.00772 0.01093 D6 3.13637 -0.00064 -0.00070 0.01566 0.01495 -3.13186 D7 -3.13878 0.00034 0.00168 -0.00048 0.00120 -3.13758 D8 -0.00562 0.00034 0.00269 0.00574 0.00843 0.00281 D9 -0.01538 0.00080 0.00501 0.00308 0.00809 -0.00729 D10 3.09722 0.00391 0.02457 -0.03688 -0.01230 3.08492 D11 3.13222 -0.00020 0.00426 -0.00212 0.00213 3.13435 D12 -0.03837 0.00291 0.02382 -0.04209 -0.01826 -0.05663 D13 0.00681 -0.00233 -0.01002 0.01263 0.00267 0.00948 D14 -3.07791 -0.00165 -0.00214 -0.06558 -0.06773 3.13755 D15 -3.10637 -0.00562 -0.02914 0.05209 0.02297 -3.08340 D16 0.09209 -0.00495 -0.02126 -0.02612 -0.04743 0.04467 D17 -1.80834 -0.00202 -0.03249 0.07285 0.04037 -1.76797 D18 0.25247 -0.00201 -0.04349 0.06999 0.02654 0.27900 D19 1.30439 0.00115 -0.01304 0.03280 0.01971 1.32410 D20 -2.91799 0.00116 -0.02405 0.02994 0.00588 -2.91210 D21 0.00677 0.00238 0.00915 -0.01741 -0.00829 -0.00151 D22 -3.12891 0.00123 0.00325 -0.02072 -0.01749 3.13678 D23 3.08995 0.00020 0.00048 0.06347 0.06400 -3.12924 D24 -0.04573 -0.00095 -0.00542 0.06017 0.05479 0.00906 D25 2.88571 -0.00663 0.03887 -0.03321 0.00555 2.89126 D26 -1.22365 -0.00173 0.02783 -0.01174 0.01608 -1.20757 D27 0.88984 -0.01068 0.02476 0.00505 0.02977 0.91962 D28 -0.19822 -0.00550 0.04707 -0.11284 -0.06578 -0.26400 D29 1.97560 -0.00061 0.03603 -0.09137 -0.05525 1.92035 D30 -2.19409 -0.00956 0.03296 -0.07458 -0.04156 -2.23565 D31 -0.01181 -0.00088 -0.00329 0.00639 0.00311 -0.00871 D32 3.13815 -0.00088 -0.00429 0.00023 -0.00407 3.13408 D33 3.12392 0.00026 0.00257 0.00966 0.01225 3.13616 D34 -0.00930 0.00026 0.00157 0.00350 0.00507 -0.00423 D35 -1.06874 0.01623 0.00796 -0.01562 -0.00748 -1.07622 D36 3.11027 0.00920 0.00038 -0.00280 -0.00258 3.10769 D37 -1.57864 0.00479 -0.00614 0.03376 0.02763 -1.55101 D38 -1.10420 0.00070 -0.00716 0.02545 0.01828 -1.08592 Item Value Threshold Converged? Maximum Force 0.032808 0.000450 NO RMS Force 0.007460 0.000300 NO Maximum Displacement 0.119089 0.001800 NO RMS Displacement 0.028129 0.001200 NO Predicted change in Energy=-8.347086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886350 -1.105396 -0.260639 2 6 0 -1.608391 -1.560042 0.073985 3 6 0 -0.571601 -0.640702 0.307454 4 6 0 -0.833123 0.740023 0.191741 5 6 0 -2.118145 1.187134 -0.141665 6 6 0 -3.144094 0.266050 -0.362311 7 1 0 -3.684787 -1.824908 -0.436168 8 1 0 -1.421610 -2.629245 0.152523 9 1 0 -2.322948 2.253905 -0.227079 10 1 0 -4.142427 0.618696 -0.614212 11 8 0 3.153866 -0.079102 0.855220 12 6 0 0.279104 1.704525 0.448439 13 1 0 0.067673 2.730384 0.099143 14 1 0 0.584797 1.739747 1.509071 15 6 0 0.766101 -1.096523 0.731045 16 1 0 0.911117 -0.955741 1.823041 17 1 0 0.920112 -2.180560 0.562631 18 16 0 2.100633 -0.201582 -0.152639 19 8 0 1.392990 1.315017 -0.376083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397088 0.000000 3 C 2.428319 1.405215 0.000000 4 C 2.797491 2.430063 1.410029 0.000000 5 C 2.420741 2.802380 2.436081 1.400838 0.000000 6 C 1.399155 2.425562 2.808648 2.423264 1.396299 7 H 1.089040 2.154490 3.412806 3.886530 3.407858 8 H 2.153667 1.088232 2.168138 3.420499 3.890560 9 H 3.406384 3.891969 3.425155 2.164908 1.089606 10 H 2.162229 3.412016 3.896967 3.408192 2.155027 11 O 6.227569 5.048030 3.807170 4.123985 5.512824 12 C 4.291684 3.789493 2.498732 1.494393 2.522443 13 H 4.854781 4.606255 3.437482 2.186675 2.686523 14 H 4.824476 4.214043 2.906489 2.178372 3.214996 15 C 3.784695 2.506949 1.475347 2.494247 3.780951 16 H 4.334152 3.126068 2.143527 2.929015 4.198620 17 H 4.040161 2.648990 2.159048 3.426543 4.590033 18 S 5.069372 3.956467 2.746879 3.100345 4.441479 19 O 4.917771 4.180529 2.855114 2.368253 3.521274 6 7 8 9 10 6 C 0.000000 7 H 2.160997 0.000000 8 H 3.408041 2.472951 0.000000 9 H 2.155026 4.305234 4.980127 0.000000 10 H 1.088339 2.492455 4.305792 2.476750 0.000000 11 O 6.423847 7.175143 5.285072 6.050601 7.475429 12 C 3.800633 5.380693 4.664928 2.743869 4.675275 13 H 4.074473 5.926061 5.562952 2.459374 4.763722 14 H 4.424758 5.892373 4.995396 3.425427 5.302050 15 C 4.282717 4.658683 2.733130 4.656779 5.370786 16 H 4.765845 5.194401 3.321575 4.996398 5.827294 17 H 4.833135 4.725376 2.419332 5.550276 5.903397 18 S 5.269706 6.015534 4.288690 5.059943 6.313612 19 O 4.656786 5.970474 4.874279 3.835610 5.584121 11 12 13 14 15 11 O 0.000000 12 C 3.407499 0.000000 13 H 4.241397 1.104128 0.000000 14 H 3.214942 1.104368 1.799076 0.000000 15 C 2.598458 2.857079 3.941107 2.946630 0.000000 16 H 2.595206 3.060390 4.155808 2.733262 1.110542 17 H 3.080810 3.939266 5.005881 4.046850 1.107799 18 S 1.462901 2.704164 3.576695 2.971161 1.833792 19 O 2.561320 1.439546 1.996389 2.094607 2.726582 16 17 18 19 16 H 0.000000 17 H 1.757526 0.000000 18 S 2.426317 2.412798 0.000000 19 O 3.197608 3.650186 1.688419 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 -2.977291 -0.947554 -0.178839 2 6 0 -1.704215 -1.498860 -0.013931 3 6 0 -0.594330 -0.661630 0.190594 4 6 0 -0.778710 0.736016 0.218392 5 6 0 -2.059158 1.280101 0.054769 6 6 0 -3.157157 0.439399 -0.138281 7 1 0 -3.832332 -1.604152 -0.333083 8 1 0 -1.578125 -2.579321 -0.044846 9 1 0 -2.203960 2.359736 0.080476 10 1 0 -4.150926 0.866713 -0.257895 11 8 0 3.194246 -0.353767 0.406113 12 6 0 0.411166 1.611992 0.442157 13 1 0 0.232016 2.675025 0.203486 14 1 0 0.818349 1.535133 1.465838 15 6 0 0.746520 -1.225334 0.437591 16 1 0 1.003685 -1.191351 1.517414 17 1 0 0.815542 -2.296572 0.163905 18 16 0 2.043988 -0.328019 -0.497393 19 8 0 1.414629 1.238555 -0.520080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4240631 0.6940787 0.5710791 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 341.4420337203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000053 -0.000680 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783631370848E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-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 0.000725166 -0.000386782 0.000441330 2 6 -0.000153588 0.000941927 -0.001882136 3 6 -0.006474644 0.000940825 0.000890611 4 6 -0.006968282 -0.001942460 0.003969338 5 6 0.000563848 -0.000506425 -0.000390662 6 6 -0.000074772 -0.000206559 -0.000360481 7 1 -0.000310958 0.000152767 -0.000109527 8 1 0.000321534 0.000187583 0.000391292 9 1 0.000509085 -0.000048714 -0.000040642 10 1 -0.000250860 -0.000364170 -0.000122235 11 8 0.001693598 -0.000512369 0.000900923 12 6 0.006502227 -0.000525319 -0.005254485 13 1 -0.000362089 0.002214704 -0.000462658 14 1 0.000729438 -0.000213607 0.000596161 15 6 0.003339296 -0.004346899 -0.000709208 16 1 -0.001047882 -0.000405255 0.001203402 17 1 0.000044091 0.000357685 0.000603190 18 16 0.001353447 0.004561229 -0.001612049 19 8 -0.000138657 0.000101840 0.001947838 ------------------------------------------------------------------- Cartesian Forces: Max 0.006968282 RMS 0.002143591 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 0.015905778 RMS 0.003158662 Search for a local minimum. Step number 29 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 29 DE= -3.37D-04 DEPred=-8.35D-04 R= 4.04D-01 Trust test= 4.04D-01 RLast= 1.86D-01 DXMaxT set to 4.00D-01 ITU= 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00905 0.01476 0.01573 0.01732 0.01917 Eigenvalues --- 0.01992 0.02055 0.02233 0.02251 0.02349 Eigenvalues --- 0.03004 0.03956 0.05258 0.06267 0.08164 Eigenvalues --- 0.10791 0.13556 0.15335 0.15781 0.15961 Eigenvalues --- 0.15999 0.16007 0.16013 0.18121 0.20477 Eigenvalues --- 0.21997 0.22365 0.24164 0.24602 0.26116 Eigenvalues --- 0.28336 0.30491 0.34544 0.34743 0.34795 Eigenvalues --- 0.34900 0.35086 0.35549 0.35692 0.35923 Eigenvalues --- 0.36385 0.37772 0.45905 0.47765 0.51556 Eigenvalues --- 0.53490 0.65065 0.77425 0.84891 1.07568 Eigenvalues --- 7.56778 RFO step: Lambda=-3.06438648D-04 EMin= 9.05475792D-03 Quartic linear search produced a step of -0.36772. Iteration 1 RMS(Cart)= 0.01112800 RMS(Int)= 0.00009158 Iteration 2 RMS(Cart)= 0.00018875 RMS(Int)= 0.00002817 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64011 -0.00151 0.00060 -0.00071 -0.00010 2.64001 R2 2.64402 -0.00139 -0.00035 -0.00125 -0.00159 2.64243 R3 2.05799 0.00014 0.00006 0.00016 0.00022 2.05821 R4 2.65547 -0.00041 -0.00133 -0.00142 -0.00274 2.65273 R5 2.05646 -0.00010 0.00008 -0.00037 -0.00029 2.05617 R6 2.66457 0.00331 -0.00014 0.00263 0.00248 2.66705 R7 2.78800 0.00379 -0.00191 0.00754 0.00563 2.79363 R8 2.64720 0.00014 -0.00073 -0.00194 -0.00269 2.64451 R9 2.82399 0.01024 0.00433 0.00720 0.01153 2.83552 R10 2.63862 0.00027 0.00121 0.00079 0.00199 2.64061 R11 2.05906 -0.00014 0.00000 -0.00038 -0.00038 2.05868 R12 2.05666 0.00014 0.00004 0.00020 0.00024 2.05690 R13 2.76448 0.00180 0.00064 0.00041 0.00106 2.76554 R14 2.08650 0.00227 -0.00037 0.00514 0.00477 2.09127 R15 2.08695 0.00317 0.00255 0.00094 0.00349 2.09044 R16 2.72035 0.00249 -0.00871 0.00037 -0.00834 2.71201 R17 3.95823 -0.00269 -0.01427 0.00177 -0.01251 3.94573 R18 2.09862 0.00100 0.00072 0.00010 0.00082 2.09944 R19 2.09344 -0.00044 -0.00098 -0.00139 -0.00238 2.09106 R20 3.19065 -0.00245 -0.00432 0.00249 -0.00183 3.18882 A1 2.10005 -0.00057 -0.00022 -0.00039 -0.00059 2.09947 A2 2.08776 0.00063 -0.00056 0.00166 0.00109 2.08885 A3 2.09535 -0.00006 0.00078 -0.00126 -0.00049 2.09486 A4 2.09647 0.00146 -0.00084 0.00177 0.00094 2.09741 A5 2.08751 -0.00028 0.00042 0.00065 0.00107 2.08857 A6 2.09921 -0.00117 0.00041 -0.00242 -0.00203 2.09719 A7 2.08307 0.00020 0.00188 -0.00166 0.00015 2.08322 A8 2.11128 -0.00472 0.00127 -0.00252 -0.00130 2.10998 A9 2.08779 0.00452 -0.00290 0.00488 0.00192 2.08971 A10 2.09695 -0.00311 -0.00115 -0.00004 -0.00111 2.09584 A11 2.07129 0.01026 -0.00018 -0.00011 -0.00016 2.07114 A12 2.11486 -0.00715 0.00083 0.00023 0.00119 2.11605 A13 2.09564 0.00211 0.00009 0.00062 0.00068 2.09632 A14 2.09851 -0.00153 0.00061 -0.00221 -0.00159 2.09692 A15 2.08903 -0.00057 -0.00070 0.00160 0.00091 2.08994 A16 2.09412 -0.00008 0.00021 -0.00036 -0.00015 2.09396 A17 2.09833 -0.00040 0.00071 -0.00174 -0.00103 2.09730 A18 2.09074 0.00049 -0.00093 0.00211 0.00117 2.09191 A19 1.98537 -0.00479 -0.00406 0.00115 -0.00292 1.98245 A20 1.97314 -0.00174 -0.00466 -0.00339 -0.00806 1.96507 A21 1.87850 0.01591 0.00873 0.00841 0.01713 1.89563 A22 1.90413 0.00166 0.00238 -0.00467 -0.00230 1.90184 A23 1.79094 -0.00594 0.00471 -0.00152 0.00316 1.79410 A24 1.94073 -0.00199 0.00169 -0.01310 -0.01142 1.92931 A25 1.96572 0.00052 0.00443 -0.00542 -0.00100 1.96472 A26 1.82904 -0.00019 0.00078 -0.00498 -0.00423 1.82481 A27 1.89412 0.00209 0.00307 0.00435 0.00741 1.90153 A28 2.08466 0.00682 0.00543 -0.00694 -0.00154 2.08311 A29 1.79748 0.00448 0.00173 -0.00417 -0.00241 1.79507 D1 -0.00287 0.00013 0.00489 0.00263 0.00752 0.00465 D2 3.13868 -0.00032 0.00271 -0.00122 0.00148 3.14015 D3 -3.13757 0.00018 0.00250 0.00117 0.00367 -3.13390 D4 0.00397 -0.00028 0.00033 -0.00268 -0.00237 0.00160 D5 0.01093 0.00011 -0.00284 0.00119 -0.00165 0.00928 D6 -3.13186 -0.00007 -0.00550 -0.00047 -0.00595 -3.13782 D7 -3.13758 0.00006 -0.00044 0.00267 0.00222 -3.13537 D8 0.00281 -0.00012 -0.00310 0.00101 -0.00209 0.00072 D9 -0.00729 -0.00054 -0.00297 -0.00653 -0.00949 -0.01678 D10 3.08492 -0.00042 0.00452 0.00993 0.01440 3.09932 D11 3.13435 -0.00008 -0.00078 -0.00265 -0.00342 3.13093 D12 -0.05663 0.00003 0.00671 0.01381 0.02048 -0.03615 D13 0.00948 0.00070 -0.00098 0.00668 0.00569 0.01517 D14 3.13755 0.00119 0.02490 0.01337 0.03829 -3.10735 D15 -3.08340 0.00084 -0.00845 -0.00934 -0.01783 -3.10123 D16 0.04467 0.00134 0.01744 -0.00265 0.01477 0.05943 D17 -1.76797 0.00086 -0.01484 0.00580 -0.00907 -1.77704 D18 0.27900 -0.00037 -0.00976 -0.01280 -0.02256 0.25645 D19 1.32410 0.00086 -0.00725 0.02211 0.01486 1.33897 D20 -2.91210 -0.00038 -0.00216 0.00352 0.00137 -2.91073 D21 -0.00151 -0.00047 0.00305 -0.00294 0.00011 -0.00141 D22 3.13678 0.00008 0.00643 0.00004 0.00647 -3.13993 D23 -3.12924 -0.00111 -0.02353 -0.00979 -0.03334 3.12061 D24 0.00906 -0.00057 -0.02015 -0.00681 -0.02697 -0.01791 D25 2.89126 0.00220 -0.00204 -0.00228 -0.00430 2.88696 D26 -1.20757 -0.00096 -0.00591 -0.01058 -0.01648 -1.22405 D27 0.91962 0.00223 -0.01095 -0.00619 -0.01716 0.90246 D28 -0.26400 0.00274 0.02419 0.00448 0.02868 -0.23533 D29 1.92035 -0.00042 0.02032 -0.00382 0.01650 1.93685 D30 -2.23565 0.00276 0.01528 0.00056 0.01582 -2.21983 D31 -0.00871 0.00006 -0.00114 -0.00103 -0.00216 -0.01087 D32 3.13408 0.00024 0.00150 0.00062 0.00213 3.13622 D33 3.13616 -0.00048 -0.00450 -0.00398 -0.00849 3.12767 D34 -0.00423 -0.00030 -0.00186 -0.00233 -0.00420 -0.00843 D35 -1.07622 -0.00523 0.00275 0.00342 0.00614 -1.07008 D36 3.10769 -0.00388 0.00095 -0.00087 0.00009 3.10779 D37 -1.55101 -0.00175 -0.01016 0.00719 -0.00297 -1.55397 D38 -1.08592 0.00077 -0.00672 0.00796 0.00124 -1.08468 Item Value Threshold Converged? Maximum Force 0.015906 0.000450 NO RMS Force 0.003159 0.000300 NO Maximum Displacement 0.037371 0.001800 NO RMS Displacement 0.011062 0.001200 NO Predicted change in Energy=-3.582718D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887626 -1.106101 -0.264534 2 6 0 -1.610466 -1.560025 0.073874 3 6 0 -0.578784 -0.641728 0.324702 4 6 0 -0.840127 0.740578 0.211516 5 6 0 -2.121923 1.186475 -0.129863 6 6 0 -3.146278 0.264671 -0.361298 7 1 0 -3.684003 -1.825466 -0.450446 8 1 0 -1.420819 -2.628907 0.147639 9 1 0 -2.324390 2.253179 -0.219026 10 1 0 -4.142978 0.616179 -0.621662 11 8 0 3.166537 -0.071890 0.851382 12 6 0 0.284944 1.706889 0.439408 13 1 0 0.065803 2.732753 0.086909 14 1 0 0.599721 1.750354 1.499002 15 6 0 0.764364 -1.102693 0.735686 16 1 0 0.903272 -0.972279 1.830204 17 1 0 0.912785 -2.185653 0.563639 18 16 0 2.107323 -0.193524 -0.151108 19 8 0 1.395563 1.318867 -0.382528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397034 0.000000 3 C 2.427672 1.403764 0.000000 4 C 2.798053 2.430050 1.411340 0.000000 5 C 2.420814 2.801135 2.435207 1.399416 0.000000 6 C 1.398313 2.424378 2.807878 2.423415 1.397350 7 H 1.089159 2.155209 3.412400 3.887211 3.408028 8 H 2.154147 1.088079 2.165468 3.419754 3.889176 9 H 3.406475 3.890502 3.423926 2.162491 1.089404 10 H 2.160947 3.410755 3.896332 3.408590 2.156795 11 O 6.242416 5.063480 3.824858 4.137981 5.523960 12 C 4.298098 3.794591 2.505032 1.500492 2.527432 13 H 4.856239 4.608470 3.443714 2.192031 2.687771 14 H 4.840556 4.227828 2.913746 2.179548 3.221569 15 C 3.786487 2.507383 1.478325 2.499359 3.784194 16 H 4.333214 3.122342 2.138291 2.931462 4.201652 17 H 4.036635 2.645387 2.159994 3.429215 4.589296 18 S 5.078895 3.967354 2.764499 3.113118 4.448750 19 O 4.923424 4.187187 2.870915 2.384453 3.529033 6 7 8 9 10 6 C 0.000000 7 H 2.160039 0.000000 8 H 3.407202 2.474920 0.000000 9 H 2.156364 4.305514 4.978519 0.000000 10 H 1.088465 2.490301 4.304945 2.479747 0.000000 11 O 6.437042 7.190250 5.298814 6.058218 7.488144 12 C 3.807152 5.387199 4.668392 2.746014 4.682094 13 H 4.075511 5.926817 5.564273 2.456952 4.764010 14 H 4.438522 5.910764 5.008662 3.428539 5.317590 15 C 4.285579 4.660181 2.729497 4.659803 5.373911 16 H 4.767765 5.193495 3.313131 5.002072 5.830907 17 H 4.830692 4.721076 2.411480 5.549333 5.900502 18 S 5.277732 6.024309 4.297455 5.062712 6.320071 19 O 4.662628 5.974398 4.878319 3.838975 5.588058 11 12 13 14 15 11 O 0.000000 12 C 3.411357 0.000000 13 H 4.250294 1.106651 0.000000 14 H 3.213803 1.106216 1.801162 0.000000 15 C 2.616558 2.865550 3.952158 2.957978 0.000000 16 H 2.625102 3.081328 4.179437 2.759451 1.110978 17 H 3.103255 3.944807 5.013519 4.057717 1.106540 18 S 1.463460 2.698397 3.575970 2.962160 1.848385 19 O 2.567701 1.435136 1.996925 2.087989 2.740943 16 17 18 19 16 H 0.000000 17 H 1.754011 0.000000 18 S 2.445770 2.430301 0.000000 19 O 3.223023 3.661962 1.687449 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 -2.982290 -0.942984 -0.188726 2 6 0 -1.710915 -1.496758 -0.019479 3 6 0 -0.602998 -0.664474 0.204967 4 6 0 -0.783981 0.734842 0.237228 5 6 0 -2.060761 1.281166 0.064809 6 6 0 -3.159796 0.443210 -0.141443 7 1 0 -3.837467 -1.596599 -0.355241 8 1 0 -1.584622 -2.576838 -0.056822 9 1 0 -2.201382 2.361208 0.087980 10 1 0 -4.151806 0.872315 -0.270060 11 8 0 3.204265 -0.355792 0.402456 12 6 0 0.417651 1.611734 0.433738 13 1 0 0.232984 2.676211 0.194021 14 1 0 0.833130 1.540333 1.456475 15 6 0 0.740324 -1.235586 0.438979 16 1 0 0.990000 -1.213892 1.521320 17 1 0 0.801561 -2.304852 0.160861 18 16 0 2.049568 -0.325664 -0.496144 19 8 0 1.418374 1.239022 -0.525039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186497 0.6910297 0.5689297 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 341.0900740194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000814 0.000091 0.000568 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787469384150E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 0.000328616 -0.000460330 0.000208922 2 6 -0.000430896 0.000249338 -0.000474732 3 6 -0.002824722 0.002155715 -0.000804211 4 6 -0.001613006 -0.001277486 0.001836417 5 6 0.000071302 -0.000294649 -0.000329847 6 6 0.000014967 0.000409104 -0.000129849 7 1 -0.000193738 0.000084761 -0.000110970 8 1 0.000166451 -0.000043996 0.000181653 9 1 0.000206221 0.000045786 0.000060436 10 1 -0.000117905 -0.000183563 0.000008025 11 8 -0.000228057 -0.000548186 0.000365305 12 6 0.002002782 -0.000453049 -0.001771206 13 1 -0.000214268 0.000829731 -0.000361020 14 1 0.000245076 0.000028764 0.000177308 15 6 0.003445635 -0.000713994 -0.000778278 16 1 0.000194523 0.000086313 0.000292235 17 1 0.000789177 0.000755245 -0.000228500 18 16 -0.001359595 0.000737947 0.000773691 19 8 -0.000482562 -0.001407451 0.001084621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445635 RMS 0.000953838 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 0.005561007 RMS 0.001487676 Search for a local minimum. Step number 30 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 DE= -3.84D-04 DEPred=-3.58D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.35D-02 DXNew= 6.7272D-01 2.8046D-01 Trust test= 1.07D+00 RLast= 9.35D-02 DXMaxT set to 4.00D-01 ITU= 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01497 0.01579 0.01724 0.01916 Eigenvalues --- 0.01994 0.02054 0.02239 0.02250 0.02360 Eigenvalues --- 0.02842 0.03884 0.05491 0.06419 0.08123 Eigenvalues --- 0.10846 0.13558 0.15359 0.15674 0.15938 Eigenvalues --- 0.15999 0.16002 0.16017 0.17622 0.20623 Eigenvalues --- 0.21996 0.22417 0.23347 0.24561 0.27423 Eigenvalues --- 0.27628 0.30390 0.33921 0.34744 0.34796 Eigenvalues --- 0.34906 0.35082 0.35408 0.35739 0.36004 Eigenvalues --- 0.36101 0.37784 0.44961 0.46884 0.51490 Eigenvalues --- 0.52511 0.62701 0.78172 0.84340 1.07571 Eigenvalues --- 8.49361 RFO step: Lambda=-1.10517479D-04 EMin= 9.65549135D-03 Quartic linear search produced a step of 0.13901. Iteration 1 RMS(Cart)= 0.00838058 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00006643 RMS(Int)= 0.00000875 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64001 0.00018 -0.00001 -0.00048 -0.00050 2.63951 R2 2.64243 0.00076 -0.00022 0.00068 0.00045 2.64288 R3 2.05821 0.00010 0.00003 0.00028 0.00031 2.05852 R4 2.65273 -0.00006 -0.00038 -0.00005 -0.00043 2.65230 R5 2.05617 0.00008 -0.00004 0.00017 0.00013 2.05630 R6 2.66705 -0.00269 0.00034 -0.00117 -0.00081 2.66623 R7 2.79363 0.00379 0.00078 0.00654 0.00732 2.80095 R8 2.64451 -0.00052 -0.00037 -0.00055 -0.00092 2.64360 R9 2.83552 -0.00051 0.00160 0.00264 0.00424 2.83976 R10 2.64061 0.00026 0.00028 0.00015 0.00042 2.64103 R11 2.05868 0.00000 -0.00005 -0.00006 -0.00011 2.05857 R12 2.05690 0.00005 0.00003 0.00013 0.00017 2.05707 R13 2.76554 0.00004 0.00015 0.00032 0.00046 2.76600 R14 2.09127 0.00093 0.00066 0.00356 0.00422 2.09549 R15 2.09044 0.00014 0.00049 0.00148 0.00196 2.09241 R16 2.71201 -0.00195 -0.00116 -0.00197 -0.00313 2.70888 R17 3.94573 -0.00035 -0.00174 -0.00212 -0.00386 3.94187 R18 2.09944 0.00032 0.00011 0.00112 0.00124 2.10068 R19 2.09106 -0.00060 -0.00033 -0.00061 -0.00094 2.09012 R20 3.18882 -0.00068 -0.00025 0.00283 0.00257 3.19139 A1 2.09947 0.00001 -0.00008 -0.00032 -0.00040 2.09906 A2 2.08885 0.00021 0.00015 0.00161 0.00177 2.09062 A3 2.09486 -0.00021 -0.00007 -0.00129 -0.00136 2.09350 A4 2.09741 -0.00054 0.00013 0.00065 0.00078 2.09819 A5 2.08857 0.00047 0.00015 0.00108 0.00122 2.08979 A6 2.09719 0.00007 -0.00028 -0.00175 -0.00203 2.09515 A7 2.08322 0.00022 0.00002 -0.00063 -0.00061 2.08261 A8 2.10998 0.00270 -0.00018 -0.00048 -0.00068 2.10930 A9 2.08971 -0.00290 0.00027 0.00109 0.00134 2.09105 A10 2.09584 0.00137 -0.00015 0.00072 0.00055 2.09639 A11 2.07114 -0.00556 -0.00002 -0.00015 -0.00022 2.07092 A12 2.11605 0.00418 0.00017 -0.00067 -0.00055 2.11550 A13 2.09632 -0.00091 0.00009 0.00000 0.00011 2.09643 A14 2.09692 0.00023 -0.00022 -0.00162 -0.00185 2.09507 A15 2.08994 0.00068 0.00013 0.00161 0.00173 2.09167 A16 2.09396 -0.00014 -0.00002 -0.00045 -0.00047 2.09350 A17 2.09730 -0.00015 -0.00014 -0.00132 -0.00147 2.09583 A18 2.09191 0.00029 0.00016 0.00177 0.00194 2.09385 A19 1.98245 0.00177 -0.00041 -0.00018 -0.00060 1.98186 A20 1.96507 0.00020 -0.00112 0.00228 0.00116 1.96623 A21 1.89563 -0.00493 0.00238 0.00060 0.00297 1.89860 A22 1.90184 -0.00063 -0.00032 -0.00145 -0.00178 1.90006 A23 1.79410 0.00286 0.00044 -0.00039 0.00004 1.79414 A24 1.92931 0.00019 -0.00159 -0.00023 -0.00182 1.92749 A25 1.96472 0.00140 -0.00014 0.00536 0.00522 1.96993 A26 1.82481 -0.00014 -0.00059 0.00086 0.00027 1.82508 A27 1.90153 0.00126 0.00103 0.00358 0.00461 1.90614 A28 2.08311 -0.00354 -0.00021 -0.00211 -0.00233 2.08079 A29 1.79507 -0.00313 -0.00033 -0.00438 -0.00471 1.79036 D1 0.00465 0.00025 0.00105 0.00123 0.00228 0.00693 D2 3.14015 0.00042 0.00021 -0.00237 -0.00217 3.13798 D3 -3.13390 -0.00005 0.00051 -0.00015 0.00036 -3.13354 D4 0.00160 0.00012 -0.00033 -0.00375 -0.00409 -0.00249 D5 0.00928 -0.00020 -0.00023 -0.00091 -0.00114 0.00814 D6 -3.13782 -0.00023 -0.00083 0.00037 -0.00046 -3.13827 D7 -3.13537 0.00010 0.00031 0.00048 0.00079 -3.13458 D8 0.00072 0.00007 -0.00029 0.00176 0.00147 0.00219 D9 -0.01678 0.00013 -0.00132 -0.00161 -0.00293 -0.01971 D10 3.09932 0.00100 0.00200 -0.00246 -0.00046 3.09887 D11 3.13093 -0.00004 -0.00047 0.00200 0.00152 3.13246 D12 -0.03615 0.00083 0.00285 0.00116 0.00400 -0.03215 D13 0.01517 -0.00056 0.00079 0.00169 0.00248 0.01765 D14 -3.10735 0.00019 0.00532 0.00734 0.01266 -3.09469 D15 -3.10123 -0.00150 -0.00248 0.00254 0.00006 -3.10117 D16 0.05943 -0.00075 0.00205 0.00819 0.01024 0.06967 D17 -1.77704 -0.00062 -0.00126 0.00739 0.00612 -1.77092 D18 0.25645 0.00020 -0.00314 0.01167 0.00854 0.26498 D19 1.33897 0.00030 0.00207 0.00652 0.00858 1.34755 D20 -2.91073 0.00112 0.00019 0.01080 0.01099 -2.89974 D21 -0.00141 0.00061 0.00001 -0.00139 -0.00137 -0.00278 D22 -3.13993 0.00041 0.00090 0.00029 0.00119 -3.13874 D23 3.12061 -0.00026 -0.00463 -0.00718 -0.01181 3.10880 D24 -0.01791 -0.00046 -0.00375 -0.00550 -0.00925 -0.02717 D25 2.88696 -0.00162 -0.00060 -0.00796 -0.00856 2.87840 D26 -1.22405 -0.00089 -0.00229 -0.00822 -0.01050 -1.23455 D27 0.90246 -0.00304 -0.00239 -0.00775 -0.01014 0.89232 D28 -0.23533 -0.00083 0.00399 -0.00226 0.00173 -0.23360 D29 1.93685 -0.00010 0.00229 -0.00251 -0.00022 1.93663 D30 -2.21983 -0.00225 0.00220 -0.00205 0.00015 -2.21968 D31 -0.01087 -0.00023 -0.00030 0.00099 0.00069 -0.01018 D32 3.13622 -0.00021 0.00030 -0.00028 0.00002 3.13623 D33 3.12767 -0.00003 -0.00118 -0.00069 -0.00187 3.12580 D34 -0.00843 -0.00001 -0.00058 -0.00196 -0.00254 -0.01098 D35 -1.07008 0.00230 0.00085 -0.00734 -0.00648 -1.07655 D36 3.10779 0.00104 0.00001 -0.00720 -0.00719 3.10059 D37 -1.55397 0.00092 -0.00041 0.01491 0.01450 -1.53948 D38 -1.08468 0.00045 0.00017 0.01394 0.01412 -1.07056 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.035949 0.001800 NO RMS Displacement 0.008378 0.001200 NO Predicted change in Energy=-6.057138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.889191 -1.105807 -0.264957 2 6 0 -1.611493 -1.559286 0.070912 3 6 0 -0.580562 -0.641590 0.325720 4 6 0 -0.842723 0.740361 0.215502 5 6 0 -2.124378 1.186751 -0.123767 6 6 0 -3.148729 0.265302 -0.357962 7 1 0 -3.685991 -1.824156 -0.453915 8 1 0 -1.420008 -2.627945 0.144160 9 1 0 -2.324770 2.253937 -0.211133 10 1 0 -4.146374 0.615444 -0.616908 11 8 0 3.161548 -0.067074 0.870406 12 6 0 0.286852 1.707595 0.431665 13 1 0 0.066533 2.733464 0.072949 14 1 0 0.607192 1.759563 1.490295 15 6 0 0.766096 -1.105665 0.735680 16 1 0 0.900887 -0.985307 1.832526 17 1 0 0.922820 -2.185185 0.552900 18 16 0 2.111024 -0.193741 -0.140923 19 8 0 1.394184 1.315019 -0.389650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.427790 1.403535 0.000000 4 C 2.797715 2.429051 1.410909 0.000000 5 C 2.420888 2.800298 2.434797 1.398931 0.000000 6 C 1.398553 2.424076 2.808087 2.423263 1.397573 7 H 1.089321 2.156187 3.413207 3.887035 3.407814 8 H 2.154711 1.088147 2.164079 3.418161 3.888422 9 H 3.407250 3.889599 3.422653 2.160878 1.089347 10 H 2.160343 3.410009 3.896626 3.409196 2.158250 11 O 6.243354 5.064367 3.824937 4.137033 5.522814 12 C 4.299741 3.795572 2.506452 1.502734 2.528600 13 H 4.857005 4.609065 3.445812 2.195343 2.689073 14 H 4.849325 4.236977 2.921050 2.183146 3.224094 15 C 3.789776 2.510103 1.482201 2.503337 3.787963 16 H 4.333434 3.121665 2.140864 2.938175 4.206798 17 H 4.045415 2.654582 2.166669 3.433628 4.594916 18 S 5.084230 3.970733 2.768205 3.118366 4.454737 19 O 4.921713 4.184238 2.870487 2.387509 3.530925 6 7 8 9 10 6 C 0.000000 7 H 2.159559 0.000000 8 H 3.407562 2.477590 0.000000 9 H 2.157576 4.306125 4.977710 0.000000 10 H 1.088553 2.488004 4.304865 2.483456 0.000000 11 O 6.437310 7.192355 5.298693 6.054462 7.488902 12 C 3.808797 5.388971 4.668290 2.744495 4.684634 13 H 4.076201 5.927135 5.564133 2.455398 4.765553 14 H 4.444751 5.920677 5.017155 3.425736 5.324068 15 C 4.289692 4.663952 2.728787 4.662278 5.378110 16 H 4.770917 5.193355 3.306870 5.007406 5.834121 17 H 4.838602 4.731296 2.419080 5.553053 5.908358 18 S 5.284205 6.030058 4.298232 5.066786 6.327429 19 O 4.662721 5.972163 4.873560 3.839800 5.589171 11 12 13 14 15 11 O 0.000000 12 C 3.406731 0.000000 13 H 4.249479 1.108885 0.000000 14 H 3.200875 1.107255 1.802683 0.000000 15 C 2.614386 2.869935 3.958221 2.967192 0.000000 16 H 2.622865 3.096961 4.197799 2.781671 1.111633 17 H 3.098243 3.946250 5.015645 4.066863 1.106045 18 S 1.463705 2.696393 3.576900 2.955974 1.846312 19 O 2.573227 1.433478 1.997159 2.085946 2.742366 16 17 18 19 16 H 0.000000 17 H 1.754318 0.000000 18 S 2.446531 2.420551 0.000000 19 O 3.236188 3.655408 1.688810 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 -2.983772 -0.943047 -0.188715 2 6 0 -1.711656 -1.495983 -0.024564 3 6 0 -0.604082 -0.664559 0.203309 4 6 0 -0.786015 0.734073 0.240628 5 6 0 -2.062844 1.280497 0.072891 6 6 0 -3.162148 0.443064 -0.135545 7 1 0 -3.839629 -1.595405 -0.357714 8 1 0 -1.583284 -2.575805 -0.064160 9 1 0 -2.201511 2.360660 0.099269 10 1 0 -4.155372 0.870579 -0.260784 11 8 0 3.202203 -0.351753 0.414229 12 6 0 0.419033 1.612853 0.424518 13 1 0 0.231913 2.678225 0.180399 14 1 0 0.842004 1.548503 1.445776 15 6 0 0.742949 -1.238732 0.432989 16 1 0 0.989680 -1.228336 1.516845 17 1 0 0.811563 -2.303666 0.142228 18 16 0 2.053649 -0.325504 -0.492726 19 8 0 1.414979 1.237293 -0.535642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4182825 0.6902769 0.5684260 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 341.0126402370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000001 -0.000171 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788231299445E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122329 -0.000165106 -0.000071831 2 6 -0.000158911 -0.000174166 0.000204156 3 6 -0.000407547 0.001157873 -0.000312807 4 6 0.000549022 -0.000520118 0.001490547 5 6 -0.000322382 -0.000226393 -0.000518172 6 6 0.000107720 0.000360505 0.000130287 7 1 -0.000021620 0.000031562 -0.000038575 8 1 0.000043534 -0.000099445 0.000001911 9 1 -0.000033380 0.000042805 0.000062111 10 1 0.000027232 -0.000026047 0.000018813 11 8 -0.000429342 -0.000247238 0.000270925 12 6 0.000637979 0.000205214 -0.000888556 13 1 -0.000168382 -0.000236928 -0.000069119 14 1 -0.000222225 -0.000060837 -0.000205028 15 6 0.001317014 0.000279515 -0.000979463 16 1 0.000059528 0.000153696 -0.000112865 17 1 -0.000112459 0.000417211 -0.000133636 18 16 -0.001075237 0.001384442 0.000177442 19 8 0.000087127 -0.002276546 0.000973860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276546 RMS 0.000579622 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 0.003378143 RMS 0.000958630 Search for a local minimum. Step number 31 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 28 29 30 31 DE= -7.62D-05 DEPred=-6.06D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 6.7272D-01 1.3130D-01 Trust test= 1.26D+00 RLast= 4.38D-02 DXMaxT set to 4.00D-01 ITU= 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.01509 0.01539 0.01669 0.01925 Eigenvalues --- 0.01986 0.02006 0.02070 0.02262 0.02364 Eigenvalues --- 0.02533 0.04063 0.05516 0.06378 0.07876 Eigenvalues --- 0.10814 0.13425 0.15565 0.15636 0.15997 Eigenvalues --- 0.16000 0.16013 0.16303 0.18285 0.20452 Eigenvalues --- 0.21999 0.22492 0.23201 0.24572 0.28018 Eigenvalues --- 0.29441 0.30476 0.34629 0.34746 0.34796 Eigenvalues --- 0.34931 0.35084 0.35202 0.35806 0.36137 Eigenvalues --- 0.36816 0.37821 0.46326 0.51006 0.51868 Eigenvalues --- 0.53261 0.61654 0.79011 0.85591 1.07512 Eigenvalues --- 7.62796 RFO step: Lambda=-9.09664090D-05 EMin= 7.75701578D-03 Quartic linear search produced a step of 0.35258. Iteration 1 RMS(Cart)= 0.01980438 RMS(Int)= 0.00019662 Iteration 2 RMS(Cart)= 0.00022069 RMS(Int)= 0.00001102 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 0.00017 -0.00018 -0.00157 -0.00175 2.63776 R2 2.64288 0.00048 0.00016 0.00098 0.00114 2.64402 R3 2.05852 0.00000 0.00011 0.00003 0.00014 2.05866 R4 2.65230 0.00006 -0.00015 0.00129 0.00114 2.65343 R5 2.05630 0.00011 0.00005 0.00038 0.00043 2.05673 R6 2.66623 -0.00200 -0.00029 -0.00179 -0.00208 2.66415 R7 2.80095 0.00054 0.00258 0.00111 0.00369 2.80464 R8 2.64360 0.00005 -0.00032 0.00150 0.00118 2.64478 R9 2.83976 -0.00164 0.00149 -0.00084 0.00065 2.84041 R10 2.64103 -0.00014 0.00015 -0.00173 -0.00158 2.63945 R11 2.05857 0.00004 -0.00004 0.00006 0.00002 2.05859 R12 2.05707 -0.00004 0.00006 -0.00004 0.00001 2.05708 R13 2.76600 -0.00014 0.00016 0.00007 0.00023 2.76623 R14 2.09549 -0.00016 0.00149 0.00230 0.00379 2.09928 R15 2.09241 -0.00039 0.00069 -0.00112 -0.00043 2.09198 R16 2.70888 -0.00126 -0.00110 -0.00115 -0.00226 2.70663 R17 3.94187 -0.00017 -0.00136 0.00238 0.00102 3.94289 R18 2.10068 -0.00009 0.00044 0.00097 0.00141 2.10209 R19 2.09012 -0.00040 -0.00033 -0.00053 -0.00087 2.08926 R20 3.19139 -0.00159 0.00091 -0.00053 0.00038 3.19176 A1 2.09906 0.00003 -0.00014 -0.00030 -0.00044 2.09862 A2 2.09062 0.00003 0.00062 0.00161 0.00223 2.09284 A3 2.09350 -0.00006 -0.00048 -0.00131 -0.00179 2.09172 A4 2.09819 -0.00049 0.00028 0.00080 0.00107 2.09926 A5 2.08979 0.00027 0.00043 0.00108 0.00150 2.09130 A6 2.09515 0.00022 -0.00072 -0.00185 -0.00257 2.09259 A7 2.08261 0.00031 -0.00021 -0.00058 -0.00079 2.08183 A8 2.10930 0.00138 -0.00024 -0.00410 -0.00434 2.10495 A9 2.09105 -0.00168 0.00047 0.00467 0.00514 2.09618 A10 2.09639 0.00076 0.00019 -0.00010 0.00008 2.09647 A11 2.07092 -0.00337 -0.00008 0.00165 0.00156 2.07248 A12 2.11550 0.00261 -0.00019 -0.00164 -0.00184 2.11366 A13 2.09643 -0.00057 0.00004 0.00053 0.00057 2.09700 A14 2.09507 0.00030 -0.00065 -0.00155 -0.00221 2.09286 A15 2.09167 0.00028 0.00061 0.00104 0.00165 2.09332 A16 2.09350 -0.00003 -0.00016 -0.00031 -0.00047 2.09302 A17 2.09583 0.00000 -0.00052 -0.00123 -0.00174 2.09409 A18 2.09385 0.00003 0.00068 0.00153 0.00222 2.09606 A19 1.98186 0.00102 -0.00021 -0.00097 -0.00118 1.98068 A20 1.96623 -0.00026 0.00041 -0.00558 -0.00518 1.96105 A21 1.89860 -0.00338 0.00105 0.00505 0.00610 1.90470 A22 1.90006 -0.00020 -0.00063 0.00103 0.00039 1.90045 A23 1.79414 0.00213 0.00002 -0.00205 -0.00204 1.79211 A24 1.92749 0.00011 -0.00064 -0.00780 -0.00848 1.91901 A25 1.96993 -0.00017 0.00184 -0.00846 -0.00665 1.96328 A26 1.82508 0.00018 0.00009 -0.00140 -0.00137 1.82371 A27 1.90614 0.00037 0.00163 0.00158 0.00321 1.90935 A28 2.08079 -0.00221 -0.00082 0.00202 0.00119 2.08198 A29 1.79036 -0.00201 -0.00166 0.00014 -0.00151 1.78885 D1 0.00693 0.00010 0.00080 -0.00314 -0.00234 0.00459 D2 3.13798 0.00036 -0.00077 -0.00050 -0.00127 3.13671 D3 -3.13354 -0.00009 0.00013 -0.00317 -0.00304 -3.13658 D4 -0.00249 0.00017 -0.00144 -0.00053 -0.00197 -0.00446 D5 0.00814 -0.00012 -0.00040 0.00244 0.00204 0.01018 D6 -3.13827 -0.00013 -0.00016 0.00200 0.00184 -3.13643 D7 -3.13458 0.00007 0.00028 0.00246 0.00274 -3.13184 D8 0.00219 0.00006 0.00052 0.00203 0.00254 0.00474 D9 -0.01971 0.00022 -0.00103 0.00380 0.00277 -0.01695 D10 3.09887 0.00080 -0.00016 0.00334 0.00319 3.10205 D11 3.13246 -0.00003 0.00054 0.00113 0.00167 3.13412 D12 -0.03215 0.00054 0.00141 0.00068 0.00209 -0.03007 D13 0.01765 -0.00053 0.00087 -0.00380 -0.00292 0.01473 D14 -3.09469 -0.00016 0.00446 -0.00041 0.00406 -3.09062 D15 -3.10117 -0.00113 0.00002 -0.00323 -0.00321 -3.10439 D16 0.06967 -0.00077 0.00361 0.00016 0.00377 0.07345 D17 -1.77092 -0.00040 0.00216 0.02335 0.02548 -1.74544 D18 0.26498 -0.00021 0.00301 0.01114 0.01418 0.27916 D19 1.34755 0.00020 0.00303 0.02283 0.02583 1.37338 D20 -2.89974 0.00039 0.00388 0.01062 0.01452 -2.88522 D21 -0.00278 0.00052 -0.00048 0.00312 0.00264 -0.00014 D22 -3.13874 0.00025 0.00042 -0.00035 0.00007 -3.13868 D23 3.10880 0.00004 -0.00416 -0.00030 -0.00446 3.10434 D24 -0.02717 -0.00022 -0.00326 -0.00377 -0.00703 -0.03419 D25 2.87840 -0.00103 -0.00302 -0.01522 -0.01824 2.86016 D26 -1.23455 -0.00070 -0.00370 -0.01915 -0.02284 -1.25739 D27 0.89232 -0.00211 -0.00357 -0.01532 -0.01889 0.87343 D28 -0.23360 -0.00063 0.00061 -0.01182 -0.01122 -0.24482 D29 1.93663 -0.00030 -0.00008 -0.01575 -0.01582 1.92081 D30 -2.21968 -0.00171 0.00005 -0.01192 -0.01187 -2.23155 D31 -0.01018 -0.00019 0.00024 -0.00243 -0.00219 -0.01237 D32 3.13623 -0.00018 0.00001 -0.00199 -0.00198 3.13425 D33 3.12580 0.00007 -0.00066 0.00103 0.00037 3.12617 D34 -0.01098 0.00008 -0.00090 0.00147 0.00058 -0.01040 D35 -1.07655 0.00147 -0.00228 -0.00462 -0.00691 -1.08346 D36 3.10059 0.00074 -0.00254 -0.00477 -0.00730 3.09329 D37 -1.53948 0.00099 0.00511 0.02867 0.03379 -1.50569 D38 -1.07056 0.00039 0.00498 0.02586 0.03084 -1.03973 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.104496 0.001800 NO RMS Displacement 0.019813 0.001200 NO Predicted change in Energy=-5.037612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890504 -1.105165 -0.257831 2 6 0 -1.611889 -1.557958 0.071557 3 6 0 -0.578264 -0.640716 0.320328 4 6 0 -0.841328 0.740207 0.213500 5 6 0 -2.125148 1.186840 -0.119787 6 6 0 -3.150783 0.266605 -0.348056 7 1 0 -3.689165 -1.822011 -0.445059 8 1 0 -1.418139 -2.626472 0.144330 9 1 0 -2.324011 2.254571 -0.204095 10 1 0 -4.150661 0.615134 -0.600518 11 8 0 3.146111 -0.049599 0.925703 12 6 0 0.289433 1.709315 0.417101 13 1 0 0.068878 2.731842 0.043103 14 1 0 0.602014 1.775089 1.477043 15 6 0 0.770902 -1.112738 0.719901 16 1 0 0.895821 -1.016970 1.821084 17 1 0 0.919422 -2.189394 0.517229 18 16 0 2.129377 -0.187805 -0.118300 19 8 0 1.400851 1.310905 -0.393737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395842 0.000000 3 C 2.428257 1.404136 0.000000 4 C 2.797619 2.428060 1.409810 0.000000 5 C 2.420354 2.798922 2.434443 1.399555 0.000000 6 C 1.399156 2.423489 2.808527 2.423474 1.396734 7 H 1.089396 2.156779 3.414525 3.887009 3.406632 8 H 2.154987 1.088374 2.163237 3.416435 3.887284 9 H 3.407583 3.888248 3.421306 2.160100 1.089359 10 H 2.159828 3.408720 3.897067 3.410271 2.158854 11 O 6.241449 5.063918 3.819276 4.126826 5.514345 12 C 4.299864 3.795984 2.506972 1.503078 2.528128 13 H 4.855010 4.607403 3.445256 2.196388 2.688366 14 H 4.848023 4.240985 2.926971 2.179623 3.214547 15 C 3.789711 2.509235 1.484154 2.507814 3.792129 16 H 4.320408 3.105177 2.136999 2.947828 4.213077 17 H 4.036312 2.646672 2.163386 3.431480 4.590660 18 S 5.104922 3.988789 2.780080 3.129919 4.471089 19 O 4.926621 4.186105 2.869775 2.392029 3.538801 6 7 8 9 10 6 C 0.000000 7 H 2.159070 0.000000 8 H 3.407990 2.480343 0.000000 9 H 2.157842 4.305837 4.976604 0.000000 10 H 1.088561 2.485321 4.304589 2.486273 0.000000 11 O 6.432209 7.193152 5.299358 6.042175 7.484256 12 C 3.808144 5.389140 4.667897 2.741036 4.684785 13 H 4.073895 5.924422 5.561744 2.452512 4.764369 14 H 4.437341 5.920120 5.023035 3.408482 5.315042 15 C 4.292171 4.663946 2.722971 4.665943 5.380597 16 H 4.767362 5.177412 3.279697 5.017136 5.830515 17 H 4.831896 4.722293 2.407132 5.548783 5.900888 18 S 5.304656 6.052507 4.312881 5.079885 6.349498 19 O 4.670120 5.977129 4.872285 3.847216 5.598762 11 12 13 14 15 11 O 0.000000 12 C 3.393090 0.000000 13 H 4.240843 1.110891 0.000000 14 H 3.178976 1.107027 1.804382 0.000000 15 C 2.610410 2.878799 3.966319 2.990206 0.000000 16 H 2.607934 3.125941 4.230679 2.828476 1.112377 17 H 3.115079 3.950550 5.016650 4.091346 1.105587 18 S 1.463826 2.696501 3.577156 2.954811 1.844868 19 O 2.576397 1.432285 1.996006 2.086486 2.740633 16 17 18 19 16 H 0.000000 17 H 1.753618 0.000000 18 S 2.443437 2.423684 0.000000 19 O 3.252613 3.648798 1.689008 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 -2.989631 -0.940281 -0.180794 2 6 0 -1.717257 -1.493879 -0.029240 3 6 0 -0.605920 -0.664415 0.191028 4 6 0 -0.786783 0.733000 0.236653 5 6 0 -2.065116 1.281144 0.081230 6 6 0 -3.166686 0.446288 -0.119837 7 1 0 -3.848379 -1.589732 -0.346772 8 1 0 -1.588022 -2.573654 -0.073308 9 1 0 -2.200624 2.361535 0.114339 10 1 0 -4.161540 0.873190 -0.233781 11 8 0 3.190927 -0.344810 0.453088 12 6 0 0.419937 1.612872 0.406648 13 1 0 0.231191 2.677357 0.151058 14 1 0 0.839728 1.558931 1.429573 15 6 0 0.742197 -1.247831 0.402973 16 1 0 0.981725 -1.265352 1.489113 17 1 0 0.798675 -2.306721 0.090107 18 16 0 2.068801 -0.324724 -0.486708 19 8 0 1.416821 1.232140 -0.548708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4209034 0.6884516 0.5670616 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 340.9446016481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000271 0.000438 0.000207 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788799562816E-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 -0.000259653 0.000067308 -0.000099616 2 6 0.000262245 -0.000570118 0.000256659 3 6 0.000582942 0.000856784 -0.000560594 4 6 0.001329787 -0.000328762 0.000350531 5 6 -0.000122927 0.000087573 -0.000062599 6 6 -0.000075450 0.000062029 0.000062654 7 1 0.000102431 -0.000064180 0.000062137 8 1 -0.000154354 -0.000080569 -0.000087469 9 1 -0.000174331 0.000027221 -0.000041246 10 1 0.000106254 0.000126439 -0.000016717 11 8 -0.000320619 -0.000053428 0.000229217 12 6 -0.000241572 0.001130479 -0.000487252 13 1 -0.000074202 -0.001012380 0.000281542 14 1 0.000162919 0.000068601 -0.000110595 15 6 -0.000471376 0.000641772 -0.000055134 16 1 0.000343999 0.000141407 -0.000082700 17 1 0.000485261 0.000323662 -0.000435842 18 16 -0.001932495 0.001411455 -0.000138752 19 8 0.000451140 -0.002835295 0.000935775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002835295 RMS 0.000637259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422725 RMS 0.001177325 Search for a local minimum. Step number 32 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 DE= -5.68D-05 DEPred=-5.04D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 6.7272D-01 2.3606D-01 Trust test= 1.13D+00 RLast= 7.87D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01521 0.01540 0.01633 0.01903 Eigenvalues --- 0.01930 0.01999 0.02072 0.02265 0.02366 Eigenvalues --- 0.02466 0.04058 0.06041 0.06836 0.07813 Eigenvalues --- 0.10891 0.13560 0.15532 0.15703 0.15998 Eigenvalues --- 0.16001 0.16013 0.16994 0.18710 0.20252 Eigenvalues --- 0.21999 0.22473 0.23287 0.24697 0.28291 Eigenvalues --- 0.29130 0.31084 0.34708 0.34753 0.34795 Eigenvalues --- 0.34911 0.35082 0.35141 0.35851 0.36162 Eigenvalues --- 0.37633 0.37858 0.46906 0.51112 0.51753 Eigenvalues --- 0.54113 0.64354 0.78897 0.85283 1.07725 Eigenvalues --- 7.40314 RFO step: Lambda=-5.68360171D-05 EMin= 5.96129604D-03 Quartic linear search produced a step of 0.14117. Iteration 1 RMS(Cart)= 0.01352526 RMS(Int)= 0.00009171 Iteration 2 RMS(Cart)= 0.00010399 RMS(Int)= 0.00000250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63776 0.00050 -0.00025 -0.00154 -0.00179 2.63597 R2 2.64402 0.00060 0.00016 0.00143 0.00159 2.64561 R3 2.05866 -0.00004 0.00002 -0.00006 -0.00004 2.05862 R4 2.65343 0.00019 0.00016 0.00241 0.00257 2.65600 R5 2.05673 0.00005 0.00006 0.00021 0.00028 2.05701 R6 2.66415 -0.00180 -0.00029 -0.00086 -0.00115 2.66300 R7 2.80464 -0.00018 0.00052 -0.00111 -0.00059 2.80405 R8 2.64478 0.00001 0.00017 0.00214 0.00231 2.64708 R9 2.84041 -0.00221 0.00009 -0.00132 -0.00123 2.83918 R10 2.63945 0.00010 -0.00022 -0.00151 -0.00173 2.63772 R11 2.05859 0.00006 0.00000 0.00012 0.00012 2.05871 R12 2.05708 -0.00005 0.00000 -0.00009 -0.00008 2.05700 R13 2.76623 -0.00006 0.00003 0.00000 0.00003 2.76626 R14 2.09928 -0.00101 0.00054 -0.00047 0.00006 2.09934 R15 2.09198 -0.00047 -0.00006 0.00029 0.00023 2.09221 R16 2.70663 -0.00159 -0.00032 0.00095 0.00064 2.70726 R17 3.94289 0.00024 0.00014 -0.00239 -0.00224 3.94064 R18 2.10209 -0.00003 0.00020 0.00065 0.00085 2.10294 R19 2.08926 -0.00017 -0.00012 -0.00006 -0.00018 2.08908 R20 3.19176 -0.00216 0.00005 -0.00371 -0.00366 3.18811 A1 2.09862 0.00012 -0.00006 -0.00022 -0.00028 2.09834 A2 2.09284 -0.00019 0.00031 0.00074 0.00105 2.09389 A3 2.09172 0.00007 -0.00025 -0.00052 -0.00077 2.09095 A4 2.09926 -0.00070 0.00015 0.00019 0.00034 2.09961 A5 2.09130 0.00017 0.00021 0.00030 0.00051 2.09180 A6 2.09259 0.00054 -0.00036 -0.00050 -0.00086 2.09173 A7 2.08183 0.00037 -0.00011 0.00022 0.00011 2.08193 A8 2.10495 0.00181 -0.00061 -0.00332 -0.00393 2.10102 A9 2.09618 -0.00218 0.00073 0.00311 0.00383 2.10002 A10 2.09647 0.00092 0.00001 -0.00107 -0.00106 2.09541 A11 2.07248 -0.00401 0.00022 0.00274 0.00296 2.07543 A12 2.11366 0.00308 -0.00026 -0.00177 -0.00203 2.11163 A13 2.09700 -0.00074 0.00008 0.00080 0.00088 2.09788 A14 2.09286 0.00055 -0.00031 -0.00097 -0.00128 2.09158 A15 2.09332 0.00020 0.00023 0.00016 0.00040 2.09372 A16 2.09302 0.00004 -0.00007 0.00004 -0.00003 2.09299 A17 2.09409 0.00014 -0.00025 -0.00062 -0.00087 2.09322 A18 2.09606 -0.00018 0.00031 0.00058 0.00089 2.09695 A19 1.98068 0.00151 -0.00017 -0.00011 -0.00028 1.98040 A20 1.96105 0.00059 -0.00073 0.00368 0.00295 1.96399 A21 1.90470 -0.00542 0.00086 -0.00018 0.00068 1.90538 A22 1.90045 -0.00056 0.00006 0.00097 0.00102 1.90147 A23 1.79211 0.00259 -0.00029 -0.00252 -0.00281 1.78930 A24 1.91901 0.00060 -0.00120 0.00126 0.00006 1.91907 A25 1.96328 0.00067 -0.00094 0.00228 0.00134 1.96461 A26 1.82371 0.00004 -0.00019 0.00346 0.00325 1.82696 A27 1.90935 -0.00009 0.00045 0.00232 0.00277 1.91212 A28 2.08198 -0.00265 0.00017 0.00021 0.00037 2.08235 A29 1.78885 -0.00205 -0.00021 0.00006 -0.00015 1.78870 D1 0.00459 0.00011 -0.00033 0.00113 0.00080 0.00539 D2 3.13671 0.00024 -0.00018 -0.00003 -0.00021 3.13650 D3 -3.13658 -0.00002 -0.00043 0.00089 0.00046 -3.13612 D4 -0.00446 0.00011 -0.00028 -0.00028 -0.00056 -0.00501 D5 0.01018 -0.00010 0.00029 0.00014 0.00042 0.01060 D6 -3.13643 -0.00013 0.00026 -0.00124 -0.00098 -3.13741 D7 -3.13184 0.00004 0.00039 0.00038 0.00077 -3.13107 D8 0.00474 0.00000 0.00036 -0.00099 -0.00063 0.00411 D9 -0.01695 0.00010 0.00039 -0.00260 -0.00221 -0.01916 D10 3.10205 0.00044 0.00045 -0.00209 -0.00164 3.10041 D11 3.13412 -0.00003 0.00024 -0.00144 -0.00120 3.13292 D12 -0.03007 0.00031 0.00029 -0.00093 -0.00064 -0.03070 D13 0.01473 -0.00032 -0.00041 0.00281 0.00240 0.01713 D14 -3.09062 -0.00006 0.00057 0.00576 0.00634 -3.08428 D15 -3.10439 -0.00071 -0.00045 0.00239 0.00193 -3.10245 D16 0.07345 -0.00045 0.00053 0.00534 0.00588 0.07933 D17 -1.74544 -0.00043 0.00360 0.01194 0.01553 -1.72990 D18 0.27916 0.00041 0.00200 0.01841 0.02041 0.29957 D19 1.37338 -0.00006 0.00365 0.01241 0.01605 1.38943 D20 -2.88522 0.00078 0.00205 0.01888 0.02094 -2.86428 D21 -0.00014 0.00035 0.00037 -0.00157 -0.00120 -0.00134 D22 -3.13868 0.00022 0.00001 0.00004 0.00004 -3.13863 D23 3.10434 -0.00007 -0.00063 -0.00450 -0.00512 3.09922 D24 -0.03419 -0.00020 -0.00099 -0.00289 -0.00388 -0.03807 D25 2.86016 -0.00109 -0.00258 -0.01452 -0.01710 2.84306 D26 -1.25739 -0.00017 -0.00322 -0.01035 -0.01358 -1.27097 D27 0.87343 -0.00173 -0.00267 -0.01125 -0.01392 0.85951 D28 -0.24482 -0.00077 -0.00158 -0.01156 -0.01314 -0.25796 D29 1.92081 0.00014 -0.00223 -0.00739 -0.00962 1.91120 D30 -2.23155 -0.00142 -0.00168 -0.00828 -0.00996 -2.24151 D31 -0.01237 -0.00014 -0.00031 0.00008 -0.00023 -0.01259 D32 3.13425 -0.00010 -0.00028 0.00146 0.00118 3.13543 D33 3.12617 -0.00001 0.00005 -0.00153 -0.00148 3.12469 D34 -0.01040 0.00003 0.00008 -0.00015 -0.00007 -0.01047 D35 -1.08346 0.00197 -0.00098 -0.00161 -0.00259 -1.08605 D36 3.09329 0.00137 -0.00103 -0.00005 -0.00108 3.09221 D37 -1.50569 0.00082 0.00477 0.01567 0.02044 -1.48525 D38 -1.03973 0.00020 0.00435 0.01684 0.02119 -1.01854 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.064642 0.001800 NO RMS Displacement 0.013523 0.001200 NO Predicted change in Energy=-2.933959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890580 -1.105084 -0.254153 2 6 0 -1.611584 -1.557547 0.070166 3 6 0 -0.576578 -0.639721 0.318713 4 6 0 -0.839488 0.740758 0.213837 5 6 0 -2.125999 1.187005 -0.114687 6 6 0 -3.151606 0.267626 -0.340925 7 1 0 -3.690098 -1.821108 -0.440754 8 1 0 -1.416568 -2.626134 0.140641 9 1 0 -2.324604 2.254964 -0.197529 10 1 0 -4.152381 0.615496 -0.590528 11 8 0 3.131841 -0.041092 0.959910 12 6 0 0.290108 1.712156 0.407965 13 1 0 0.070512 2.729454 0.019333 14 1 0 0.603861 1.791808 1.466733 15 6 0 0.771180 -1.117670 0.714809 16 1 0 0.892469 -1.040212 1.818292 17 1 0 0.923995 -2.189381 0.490768 18 16 0 2.134942 -0.185541 -0.102240 19 8 0 1.403495 1.305903 -0.396854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394897 0.000000 3 C 2.428857 1.405496 0.000000 4 C 2.798772 2.428782 1.409199 0.000000 5 C 2.420270 2.798457 2.434228 1.400776 0.000000 6 C 1.399999 2.423205 2.808766 2.424356 1.395819 7 H 1.089375 2.156554 3.415622 3.888139 3.406093 8 H 2.154569 1.088520 2.164055 3.416774 3.886967 9 H 3.407852 3.887840 3.420716 2.160465 1.089423 10 H 2.160020 3.407974 3.897263 3.411444 2.158535 11 O 6.235030 5.058791 3.810756 4.115747 5.505258 12 C 4.300235 3.797564 2.508073 1.502427 2.527156 13 H 4.852479 4.605476 3.443791 2.195642 2.687335 14 H 4.854334 4.251679 2.936616 2.181218 3.212291 15 C 3.787814 2.507313 1.483839 2.509777 3.793842 16 H 4.314012 3.097396 2.137107 2.957331 4.219959 17 H 4.035045 2.646749 2.163970 3.431075 4.590100 18 S 5.111214 3.993567 2.781334 3.131321 4.476567 19 O 4.926693 4.184274 2.866736 2.392343 3.542750 6 7 8 9 10 6 C 0.000000 7 H 2.159341 0.000000 8 H 3.408242 2.480932 0.000000 9 H 2.157314 4.305589 4.976344 0.000000 10 H 1.088516 2.484588 4.304352 2.486578 0.000000 11 O 6.424109 7.188127 5.295439 6.031942 7.476287 12 C 3.806953 5.389463 4.669579 2.738244 4.683520 13 H 4.070924 5.921274 5.559537 2.451275 4.761678 14 H 4.437825 5.927036 5.035759 3.400028 5.313932 15 C 4.292070 4.661883 2.718709 4.668072 5.380448 16 H 4.767305 5.168463 3.265167 5.027054 5.830463 17 H 4.831057 4.721569 2.406570 5.547913 5.899672 18 S 5.311301 6.059766 4.316099 5.084554 6.356927 19 O 4.672267 5.977024 4.868529 3.852164 5.601958 11 12 13 14 15 11 O 0.000000 12 C 3.384371 0.000000 13 H 4.234660 1.110925 0.000000 14 H 3.163396 1.107148 1.805162 0.000000 15 C 2.606111 2.886779 3.971773 3.009725 0.000000 16 H 2.598047 3.150776 4.257024 2.868314 1.112827 17 H 3.116059 3.953562 5.014541 4.111551 1.105492 18 S 1.463843 2.695362 3.574052 2.952252 1.842900 19 O 2.577282 1.432622 1.994129 2.085299 2.740314 16 17 18 19 16 H 0.000000 17 H 1.756104 0.000000 18 S 2.441852 2.415248 0.000000 19 O 3.266844 3.637966 1.687074 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 -2.990857 -0.939433 -0.176508 2 6 0 -1.718421 -1.492921 -0.034047 3 6 0 -0.604869 -0.663687 0.184563 4 6 0 -0.784813 0.733072 0.234860 5 6 0 -2.065547 1.281219 0.088477 6 6 0 -3.167606 0.447732 -0.109198 7 1 0 -3.850968 -1.587504 -0.340677 8 1 0 -1.588652 -2.572584 -0.082668 9 1 0 -2.200176 2.361667 0.125182 10 1 0 -4.163235 0.874283 -0.217105 11 8 0 3.181021 -0.340960 0.475677 12 6 0 0.420661 1.615507 0.394320 13 1 0 0.230775 2.676666 0.125920 14 1 0 0.844916 1.573537 1.416094 15 6 0 0.741418 -1.253391 0.388375 16 1 0 0.979026 -1.291036 1.474887 17 1 0 0.799179 -2.305014 0.052423 18 16 0 2.074022 -0.324457 -0.481986 19 8 0 1.417103 1.227551 -0.559094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4204906 0.6885934 0.5670711 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 340.9667641360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 0.000174 0.000096 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789188886065E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505283 0.000421015 -0.000192387 2 6 0.000772442 -0.000273591 0.000561043 3 6 -0.000025156 0.000341209 -0.000686487 4 6 0.000722158 -0.000565570 0.000052521 5 6 0.000472916 0.000198376 0.000019224 6 6 -0.000152597 -0.000344432 0.000014934 7 1 0.000115366 -0.000086466 0.000062806 8 1 -0.000154260 0.000002294 -0.000101031 9 1 -0.000195435 0.000007840 -0.000007355 10 1 0.000083276 0.000162694 0.000028965 11 8 -0.000000395 0.000159452 0.000329181 12 6 0.000241673 0.001303104 -0.000436273 13 1 -0.000247097 -0.000889626 0.000464905 14 1 -0.000075124 0.000002938 -0.000113825 15 6 -0.000367451 0.000644110 -0.000019229 16 1 0.000232460 0.000068179 -0.000230810 17 1 0.000029485 -0.000029760 -0.000099934 18 16 -0.001321436 0.001525366 -0.000530075 19 8 0.000374458 -0.002647133 0.000883829 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647133 RMS 0.000585640 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 0.002357079 RMS 0.000552039 Search for a local minimum. Step number 33 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 DE= -3.89D-05 DEPred=-2.93D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-02 DXNew= 6.7272D-01 1.7849D-01 Trust test= 1.33D+00 RLast= 5.95D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00395 0.01494 0.01561 0.01698 0.01914 Eigenvalues --- 0.01963 0.02013 0.02072 0.02267 0.02365 Eigenvalues --- 0.02739 0.04171 0.05934 0.06935 0.07827 Eigenvalues --- 0.10898 0.13578 0.15710 0.15775 0.15998 Eigenvalues --- 0.16001 0.16018 0.17303 0.18811 0.19949 Eigenvalues --- 0.22002 0.22446 0.23797 0.24697 0.28579 Eigenvalues --- 0.29220 0.31057 0.34705 0.34759 0.34796 Eigenvalues --- 0.34923 0.35088 0.35531 0.35862 0.36176 Eigenvalues --- 0.37335 0.37778 0.46807 0.50512 0.51616 Eigenvalues --- 0.54670 0.61431 0.80303 0.84714 1.07703 Eigenvalues --- 6.57176 RFO step: Lambda=-3.89071160D-05 EMin= 3.95408609D-03 Quartic linear search produced a step of 0.59054. Iteration 1 RMS(Cart)= 0.01994590 RMS(Int)= 0.00020463 Iteration 2 RMS(Cart)= 0.00021409 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 0.00053 -0.00105 -0.00004 -0.00109 2.63488 R2 2.64561 0.00002 0.00094 0.00020 0.00114 2.64676 R3 2.05862 -0.00004 -0.00002 -0.00006 -0.00008 2.05854 R4 2.65600 -0.00025 0.00152 -0.00028 0.00124 2.65724 R5 2.05701 -0.00004 0.00016 -0.00012 0.00005 2.05705 R6 2.66300 -0.00112 -0.00068 -0.00220 -0.00288 2.66012 R7 2.80405 -0.00041 -0.00035 0.00130 0.00095 2.80500 R8 2.64708 -0.00023 0.00136 -0.00006 0.00130 2.64838 R9 2.83918 -0.00105 -0.00073 -0.00026 -0.00099 2.83819 R10 2.63772 0.00015 -0.00102 -0.00052 -0.00155 2.63617 R11 2.05871 0.00004 0.00007 0.00011 0.00019 2.05890 R12 2.05700 -0.00003 -0.00005 -0.00002 -0.00007 2.05693 R13 2.76626 0.00025 0.00002 0.00039 0.00041 2.76667 R14 2.09934 -0.00093 0.00004 -0.00094 -0.00090 2.09844 R15 2.09221 -0.00025 0.00013 -0.00048 -0.00034 2.09187 R16 2.70726 -0.00081 0.00038 -0.00147 -0.00109 2.70617 R17 3.94064 0.00004 -0.00132 0.00057 -0.00075 3.93989 R18 2.10294 -0.00020 0.00050 0.00028 0.00078 2.10372 R19 2.08908 0.00005 -0.00011 0.00036 0.00025 2.08933 R20 3.18811 -0.00210 -0.00216 -0.00283 -0.00499 3.18312 A1 2.09834 -0.00001 -0.00017 -0.00024 -0.00040 2.09794 A2 2.09389 -0.00015 0.00062 -0.00001 0.00061 2.09451 A3 2.09095 0.00016 -0.00045 0.00025 -0.00021 2.09074 A4 2.09961 -0.00036 0.00020 0.00004 0.00024 2.09985 A5 2.09180 0.00001 0.00030 -0.00024 0.00006 2.09186 A6 2.09173 0.00035 -0.00051 0.00021 -0.00029 2.09143 A7 2.08193 0.00030 0.00006 0.00024 0.00030 2.08223 A8 2.10102 0.00070 -0.00232 -0.00220 -0.00453 2.09649 A9 2.10002 -0.00100 0.00226 0.00181 0.00407 2.10409 A10 2.09541 0.00040 -0.00062 0.00019 -0.00043 2.09498 A11 2.07543 -0.00127 0.00175 0.00190 0.00364 2.07907 A12 2.11163 0.00086 -0.00120 -0.00204 -0.00324 2.10838 A13 2.09788 -0.00028 0.00052 0.00020 0.00072 2.09860 A14 2.09158 0.00033 -0.00076 0.00015 -0.00061 2.09097 A15 2.09372 -0.00005 0.00023 -0.00033 -0.00010 2.09362 A16 2.09299 -0.00004 -0.00002 -0.00037 -0.00039 2.09261 A17 2.09322 0.00021 -0.00051 0.00045 -0.00006 2.09316 A18 2.09695 -0.00017 0.00053 -0.00008 0.00045 2.09740 A19 1.98040 0.00025 -0.00016 -0.00186 -0.00203 1.97837 A20 1.96399 0.00010 0.00174 -0.00193 -0.00019 1.96381 A21 1.90538 -0.00236 0.00040 -0.00037 0.00003 1.90541 A22 1.90147 -0.00009 0.00060 -0.00021 0.00038 1.90185 A23 1.78930 0.00154 -0.00166 0.00333 0.00168 1.79098 A24 1.91907 0.00044 0.00003 -0.00111 -0.00108 1.91799 A25 1.96461 -0.00003 0.00079 -0.00221 -0.00142 1.96320 A26 1.82696 0.00000 0.00192 -0.00044 0.00148 1.82844 A27 1.91212 -0.00050 0.00164 -0.00071 0.00093 1.91305 A28 2.08235 -0.00082 0.00022 0.00174 0.00196 2.08431 A29 1.78870 -0.00083 -0.00009 -0.00185 -0.00193 1.78677 D1 0.00539 0.00002 0.00047 -0.00181 -0.00133 0.00406 D2 3.13650 0.00014 -0.00013 -0.00073 -0.00085 3.13565 D3 -3.13612 -0.00003 0.00027 -0.00121 -0.00094 -3.13706 D4 -0.00501 0.00009 -0.00033 -0.00013 -0.00045 -0.00547 D5 0.01060 -0.00007 0.00025 0.00018 0.00043 0.01103 D6 -3.13741 -0.00003 -0.00058 0.00180 0.00122 -3.13618 D7 -3.13107 -0.00001 0.00045 -0.00042 0.00003 -3.13104 D8 0.00411 0.00002 -0.00037 0.00120 0.00083 0.00494 D9 -0.01916 0.00014 -0.00131 0.00404 0.00273 -0.01643 D10 3.10041 0.00023 -0.00097 -0.00382 -0.00477 3.09564 D11 3.13292 0.00002 -0.00071 0.00296 0.00224 3.13516 D12 -0.03070 0.00011 -0.00038 -0.00489 -0.00525 -0.03596 D13 0.01713 -0.00026 0.00142 -0.00468 -0.00327 0.01386 D14 -3.08428 -0.00023 0.00375 -0.00589 -0.00214 -3.08642 D15 -3.10245 -0.00037 0.00114 0.00322 0.00438 -3.09808 D16 0.07933 -0.00034 0.00347 0.00201 0.00550 0.08483 D17 -1.72990 -0.00022 0.00917 0.01789 0.02706 -1.70284 D18 0.29957 0.00004 0.01206 0.01528 0.02734 0.32691 D19 1.38943 -0.00012 0.00948 0.00994 0.01942 1.40885 D20 -2.86428 0.00014 0.01236 0.00733 0.01969 -2.84458 D21 -0.00134 0.00023 -0.00071 0.00311 0.00241 0.00107 D22 -3.13863 0.00008 0.00003 -0.00016 -0.00013 -3.13876 D23 3.09922 0.00014 -0.00302 0.00444 0.00142 3.10064 D24 -0.03807 -0.00001 -0.00229 0.00117 -0.00112 -0.03919 D25 2.84306 -0.00034 -0.01010 -0.00631 -0.01641 2.82665 D26 -1.27097 -0.00017 -0.00802 -0.00964 -0.01766 -1.28862 D27 0.85951 -0.00090 -0.00822 -0.00912 -0.01733 0.84218 D28 -0.25796 -0.00029 -0.00776 -0.00758 -0.01534 -0.27330 D29 1.91120 -0.00013 -0.00568 -0.01091 -0.01659 1.89461 D30 -2.24151 -0.00085 -0.00588 -0.01038 -0.01627 -2.25777 D31 -0.01259 -0.00006 -0.00013 -0.00084 -0.00098 -0.01357 D32 3.13543 -0.00009 0.00070 -0.00247 -0.00177 3.13366 D33 3.12469 0.00009 -0.00087 0.00243 0.00157 3.12626 D34 -0.01047 0.00006 -0.00004 0.00081 0.00077 -0.00970 D35 -1.08605 0.00039 -0.00153 -0.00797 -0.00950 -1.09555 D36 3.09221 0.00038 -0.00064 -0.00743 -0.00807 3.08414 D37 -1.48525 0.00047 0.01207 0.02384 0.03592 -1.44933 D38 -1.01854 0.00003 0.01251 0.02054 0.03304 -0.98549 Item Value Threshold Converged? Maximum Force 0.002357 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.104098 0.001800 NO RMS Displacement 0.019922 0.001200 NO Predicted change in Energy=-2.305346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892081 -1.104065 -0.246416 2 6 0 -1.611657 -1.557075 0.068894 3 6 0 -0.573372 -0.639689 0.308963 4 6 0 -0.835689 0.739639 0.207985 5 6 0 -2.124642 1.186914 -0.112394 6 6 0 -3.152512 0.269502 -0.331172 7 1 0 -3.693743 -1.819095 -0.427295 8 1 0 -1.416872 -2.625771 0.138723 9 1 0 -2.322875 2.255275 -0.192176 10 1 0 -4.154908 0.618311 -0.572674 11 8 0 3.110072 -0.019933 1.014996 12 6 0 0.292133 1.713746 0.394660 13 1 0 0.071224 2.725152 -0.007026 14 1 0 0.601101 1.806735 1.453561 15 6 0 0.773401 -1.124937 0.701404 16 1 0 0.888301 -1.070307 1.807351 17 1 0 0.926969 -2.191661 0.454572 18 16 0 2.149456 -0.179587 -0.078254 19 8 0 1.408612 1.298524 -0.400207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394318 0.000000 3 C 2.429095 1.406153 0.000000 4 C 2.799013 2.428244 1.407677 0.000000 5 C 2.419816 2.797409 2.433200 1.401463 0.000000 6 C 1.400605 2.422947 2.808623 2.424745 1.395000 7 H 1.089334 2.156372 3.416107 3.888338 3.405486 8 H 2.154104 1.088544 2.164485 3.415927 3.885945 9 H 3.407654 3.886902 3.419462 2.160788 1.089521 10 H 2.160499 3.407644 3.897082 3.411944 2.158042 11 O 6.228350 5.054962 3.801360 4.098444 5.489055 12 C 4.300029 3.798527 2.509004 1.501903 2.524967 13 H 4.847822 4.601664 3.440568 2.193395 2.683114 14 H 4.854379 4.257795 2.945248 2.180486 3.204071 15 C 3.786101 2.505058 1.484343 2.511828 3.795469 16 H 4.302370 3.083661 2.137074 2.967493 4.225908 17 H 4.032294 2.645009 2.163526 3.429328 4.587871 18 S 5.128355 4.008129 2.788445 3.136559 4.487360 19 O 4.928696 4.182885 2.861443 2.391472 3.546714 6 7 8 9 10 6 C 0.000000 7 H 2.159724 0.000000 8 H 3.408204 2.480977 0.000000 9 H 2.156598 4.305236 4.975435 0.000000 10 H 1.088480 2.484906 4.304300 2.486116 0.000000 11 O 6.412168 7.183947 5.296364 6.012549 7.463778 12 C 3.805030 5.389228 4.670932 2.734208 4.681013 13 H 4.065435 5.916230 5.555902 2.446788 4.755935 14 H 4.431475 5.927052 5.044614 3.385154 5.304488 15 C 4.292257 4.659528 2.714113 4.670251 5.380559 16 H 4.764088 5.152616 3.243087 5.036790 5.826654 17 H 4.828756 4.718843 2.404538 5.545720 5.897173 18 S 5.326961 6.078881 4.330080 5.093454 6.373860 19 O 4.676270 5.979491 4.865583 3.857803 5.607600 11 12 13 14 15 11 O 0.000000 12 C 3.366190 0.000000 13 H 4.220736 1.110448 0.000000 14 H 3.134325 1.106968 1.804875 0.000000 15 C 2.603729 2.895484 3.977198 3.031523 0.000000 16 H 2.582127 3.178374 4.285450 2.912906 1.113241 17 H 3.129923 3.957121 5.012028 4.134168 1.105626 18 S 1.464059 2.694068 3.572342 2.947768 1.842574 19 O 2.576062 1.432043 1.994609 2.084900 2.736824 16 17 18 19 16 H 0.000000 17 H 1.757539 0.000000 18 S 2.437089 2.413881 0.000000 19 O 3.279543 3.625469 1.684433 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 -2.996084 -0.935343 -0.166114 2 6 0 -1.723491 -1.490805 -0.039257 3 6 0 -0.605531 -0.663574 0.168398 4 6 0 -0.782284 0.731740 0.226817 5 6 0 -2.064264 1.282506 0.095357 6 6 0 -3.169651 0.452509 -0.092396 7 1 0 -3.859250 -1.581169 -0.322642 8 1 0 -1.595819 -2.570554 -0.091896 9 1 0 -2.196427 2.363120 0.138503 10 1 0 -4.165752 0.881026 -0.186968 11 8 0 3.165438 -0.331290 0.514405 12 6 0 0.422754 1.615511 0.376975 13 1 0 0.230310 2.673197 0.098840 14 1 0 0.847129 1.583691 1.398872 15 6 0 0.738810 -1.262629 0.361153 16 1 0 0.972987 -1.326087 1.447634 17 1 0 0.792380 -2.306234 0.000003 18 16 0 2.086399 -0.324663 -0.475090 19 8 0 1.418374 1.218557 -0.572718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4234958 0.6879219 0.5666713 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 341.0072013508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000393 0.000387 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789481492836E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629336 0.000590284 -0.000223549 2 6 0.000762134 -0.000298575 0.000335837 3 6 0.000407314 -0.000615281 -0.000002032 4 6 0.000226672 -0.000089226 -0.000395190 5 6 0.000510474 0.000465282 0.000212414 6 6 -0.000312883 -0.000688412 -0.000030946 7 1 0.000108256 -0.000084333 0.000074352 8 1 -0.000141581 0.000014229 -0.000108988 9 1 -0.000167387 -0.000012589 -0.000053412 10 1 0.000073731 0.000136154 -0.000010540 11 8 0.000203863 0.000169401 0.000328874 12 6 0.000115152 0.001112766 -0.000082873 13 1 -0.000091738 -0.000599027 0.000354808 14 1 0.000015455 0.000017151 0.000037035 15 6 -0.000138095 0.000605996 0.000041140 16 1 -0.000033454 -0.000049053 -0.000202535 17 1 -0.000053363 0.000001796 -0.000057593 18 16 -0.001601018 0.001192845 -0.000537625 19 8 0.000745801 -0.001869408 0.000320822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869408 RMS 0.000501635 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 0.002183658 RMS 0.000445393 Search for a local minimum. Step number 34 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 DE= -2.93D-05 DEPred=-2.31D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 6.7272D-01 2.4590D-01 Trust test= 1.27D+00 RLast= 8.20D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Eigenvalues --- 0.00356 0.01482 0.01561 0.01693 0.01921 Eigenvalues --- 0.01955 0.02018 0.02073 0.02280 0.02361 Eigenvalues --- 0.02735 0.04168 0.06116 0.06985 0.07799 Eigenvalues --- 0.10979 0.13335 0.15616 0.15822 0.15999 Eigenvalues --- 0.16000 0.16025 0.17299 0.18092 0.19956 Eigenvalues --- 0.22000 0.22397 0.23476 0.24729 0.28183 Eigenvalues --- 0.29202 0.31746 0.34702 0.34764 0.34796 Eigenvalues --- 0.34929 0.35088 0.35518 0.35867 0.36075 Eigenvalues --- 0.36639 0.37794 0.45332 0.48444 0.51588 Eigenvalues --- 0.53963 0.54779 0.81940 0.88322 1.07239 Eigenvalues --- 6.27191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-1.50589666D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24941 -0.24941 Iteration 1 RMS(Cart)= 0.00498469 RMS(Int)= 0.00001500 Iteration 2 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63488 0.00064 -0.00027 0.00080 0.00053 2.63541 R2 2.64676 -0.00014 0.00029 -0.00042 -0.00014 2.64662 R3 2.05854 -0.00004 -0.00002 -0.00007 -0.00009 2.05845 R4 2.65724 -0.00014 0.00031 -0.00007 0.00024 2.65748 R5 2.05705 -0.00005 0.00001 -0.00008 -0.00007 2.05698 R6 2.66012 0.00002 -0.00072 0.00089 0.00018 2.66030 R7 2.80500 -0.00044 0.00024 -0.00143 -0.00119 2.80381 R8 2.64838 -0.00012 0.00032 0.00023 0.00055 2.64893 R9 2.83819 -0.00039 -0.00025 0.00026 0.00002 2.83820 R10 2.63617 0.00045 -0.00039 0.00063 0.00024 2.63641 R11 2.05890 0.00002 0.00005 0.00007 0.00012 2.05901 R12 2.05693 -0.00002 -0.00002 -0.00003 -0.00005 2.05688 R13 2.76667 0.00040 0.00010 0.00040 0.00051 2.76718 R14 2.09844 -0.00066 -0.00022 -0.00178 -0.00201 2.09643 R15 2.09187 -0.00022 -0.00008 -0.00001 -0.00009 2.09178 R16 2.70617 -0.00060 -0.00027 0.00112 0.00085 2.70702 R17 3.93989 0.00026 -0.00019 -0.00021 -0.00039 3.93950 R18 2.10372 -0.00021 0.00020 -0.00015 0.00005 2.10377 R19 2.08933 0.00000 0.00006 -0.00018 -0.00012 2.08921 R20 3.18312 -0.00185 -0.00124 -0.00463 -0.00587 3.17725 A1 2.09794 0.00009 -0.00010 0.00023 0.00013 2.09807 A2 2.09451 -0.00019 0.00015 -0.00088 -0.00073 2.09378 A3 2.09074 0.00010 -0.00005 0.00065 0.00060 2.09134 A4 2.09985 -0.00022 0.00006 -0.00043 -0.00037 2.09947 A5 2.09186 -0.00005 0.00001 -0.00058 -0.00057 2.09129 A6 2.09143 0.00027 -0.00007 0.00102 0.00095 2.09238 A7 2.08223 0.00005 0.00007 0.00036 0.00044 2.08266 A8 2.09649 0.00051 -0.00113 0.00030 -0.00083 2.09566 A9 2.10409 -0.00056 0.00101 -0.00061 0.00040 2.10448 A10 2.09498 0.00030 -0.00011 -0.00022 -0.00032 2.09466 A11 2.07907 -0.00098 0.00091 0.00028 0.00119 2.08026 A12 2.10838 0.00068 -0.00081 -0.00010 -0.00091 2.10747 A13 2.09860 -0.00026 0.00018 -0.00017 0.00001 2.09861 A14 2.09097 0.00031 -0.00015 0.00099 0.00083 2.09180 A15 2.09362 -0.00005 -0.00003 -0.00082 -0.00084 2.09278 A16 2.09261 0.00003 -0.00010 0.00022 0.00012 2.09273 A17 2.09316 0.00014 -0.00001 0.00068 0.00067 2.09383 A18 2.09740 -0.00017 0.00011 -0.00090 -0.00079 2.09661 A19 1.97837 0.00047 -0.00051 -0.00007 -0.00058 1.97779 A20 1.96381 0.00029 -0.00005 0.00083 0.00078 1.96459 A21 1.90541 -0.00218 0.00001 -0.00213 -0.00212 1.90329 A22 1.90185 -0.00024 0.00010 0.00004 0.00013 1.90198 A23 1.79098 0.00104 0.00042 0.00225 0.00267 1.79365 A24 1.91799 0.00002 -0.00027 -0.00012 -0.00039 1.91759 A25 1.96320 -0.00013 -0.00035 -0.00059 -0.00095 1.96225 A26 1.82844 0.00003 0.00037 0.00021 0.00058 1.82902 A27 1.91305 -0.00038 0.00023 -0.00028 -0.00005 1.91300 A28 2.08431 -0.00104 0.00049 0.00026 0.00075 2.08506 A29 1.78677 -0.00079 -0.00048 -0.00062 -0.00110 1.78568 D1 0.00406 0.00001 -0.00033 0.00034 0.00001 0.00406 D2 3.13565 0.00007 -0.00021 0.00134 0.00113 3.13678 D3 -3.13706 0.00000 -0.00023 0.00054 0.00030 -3.13676 D4 -0.00547 0.00006 -0.00011 0.00154 0.00143 -0.00404 D5 0.01103 -0.00002 0.00011 -0.00010 0.00001 0.01104 D6 -3.13618 -0.00003 0.00031 -0.00085 -0.00054 -3.13673 D7 -3.13104 -0.00001 0.00001 -0.00030 -0.00029 -3.13133 D8 0.00494 -0.00002 0.00021 -0.00105 -0.00084 0.00410 D9 -0.01643 0.00002 0.00068 -0.00070 -0.00002 -0.01644 D10 3.09564 0.00007 -0.00119 0.00130 0.00011 3.09575 D11 3.13516 -0.00003 0.00056 -0.00169 -0.00113 3.13403 D12 -0.03596 0.00002 -0.00131 0.00031 -0.00100 -0.03696 D13 0.01386 -0.00005 -0.00081 0.00082 0.00001 0.01386 D14 -3.08642 -0.00004 -0.00053 0.00183 0.00129 -3.08513 D15 -3.09808 -0.00012 0.00109 -0.00120 -0.00010 -3.09818 D16 0.08483 -0.00011 0.00137 -0.00019 0.00119 0.08601 D17 -1.70284 0.00002 0.00675 0.00061 0.00736 -1.69548 D18 0.32691 -0.00001 0.00682 0.00044 0.00726 0.33417 D19 1.40885 0.00008 0.00484 0.00265 0.00750 1.41635 D20 -2.84458 0.00005 0.00491 0.00248 0.00739 -2.83720 D21 0.00107 0.00005 0.00060 -0.00059 0.00001 0.00108 D22 -3.13876 0.00004 -0.00003 0.00039 0.00036 -3.13840 D23 3.10064 0.00000 0.00035 -0.00160 -0.00125 3.09940 D24 -0.03919 -0.00001 -0.00028 -0.00062 -0.00090 -0.04009 D25 2.82665 -0.00023 -0.00409 0.00119 -0.00291 2.82375 D26 -1.28862 0.00006 -0.00440 0.00184 -0.00256 -1.29118 D27 0.84218 -0.00040 -0.00432 -0.00021 -0.00453 0.83765 D28 -0.27330 -0.00020 -0.00383 0.00220 -0.00162 -0.27492 D29 1.89461 0.00008 -0.00414 0.00286 -0.00127 1.89333 D30 -2.25777 -0.00038 -0.00406 0.00081 -0.00325 -2.26102 D31 -0.01357 -0.00002 -0.00024 0.00023 -0.00002 -0.01359 D32 3.13366 -0.00001 -0.00044 0.00097 0.00053 3.13418 D33 3.12626 0.00000 0.00039 -0.00075 -0.00036 3.12590 D34 -0.00970 0.00001 0.00019 -0.00001 0.00018 -0.00952 D35 -1.09555 0.00061 -0.00237 -0.00090 -0.00327 -1.09882 D36 3.08414 0.00053 -0.00201 -0.00103 -0.00304 3.08110 D37 -1.44933 0.00020 0.00896 0.00152 0.01049 -1.43885 D38 -0.98549 -0.00011 0.00824 0.00112 0.00936 -0.97614 Item Value Threshold Converged? Maximum Force 0.002184 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.023609 0.001800 NO RMS Displacement 0.004981 0.001200 NO Predicted change in Energy=-1.062641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.891977 -1.103782 -0.244659 2 6 0 -1.611093 -1.557294 0.069297 3 6 0 -0.572534 -0.639761 0.308353 4 6 0 -0.834496 0.739766 0.207865 5 6 0 -2.124039 1.187201 -0.111190 6 6 0 -3.152271 0.269764 -0.328975 7 1 0 -3.693557 -1.819120 -0.424387 8 1 0 -1.416890 -2.626158 0.137584 9 1 0 -2.323122 2.255449 -0.191206 10 1 0 -4.154496 0.619427 -0.569826 11 8 0 3.102396 -0.013812 1.027489 12 6 0 0.293058 1.714756 0.391598 13 1 0 0.071222 2.723909 -0.012301 14 1 0 0.603299 1.810802 1.449803 15 6 0 0.773753 -1.125892 0.698977 16 1 0 0.886727 -1.078761 1.805492 17 1 0 0.927958 -2.190671 0.444548 18 16 0 2.150140 -0.178395 -0.072680 19 8 0 1.408835 1.294251 -0.402285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394599 0.000000 3 C 2.429187 1.406279 0.000000 4 C 2.799405 2.428742 1.407770 0.000000 5 C 2.419947 2.797846 2.433305 1.401754 0.000000 6 C 1.400532 2.423220 2.808641 2.425114 1.395128 7 H 1.089285 2.156139 3.415930 3.888684 3.405796 8 H 2.153978 1.088507 2.165150 3.416660 3.886342 9 H 3.407474 3.887397 3.419993 2.161610 1.089582 10 H 2.160818 3.408151 3.897076 3.411991 2.157654 11 O 6.224058 5.051480 3.796588 4.091306 5.482212 12 C 4.300398 3.799471 2.509966 1.501913 2.524573 13 H 4.846210 4.600603 3.439697 2.192173 2.681496 14 H 4.856228 4.260681 2.948007 2.181005 3.203740 15 C 3.785302 2.504016 1.483712 2.511640 3.795256 16 H 4.299110 3.079362 2.136256 2.970196 4.227643 17 H 4.030910 2.643625 2.162255 3.427787 4.586234 18 S 5.129217 4.008540 2.787652 3.135248 4.487198 19 O 4.926701 4.180151 2.858536 2.390035 3.546462 6 7 8 9 10 6 C 0.000000 7 H 2.159984 0.000000 8 H 3.408165 2.479987 0.000000 9 H 2.156249 4.305180 4.975886 0.000000 10 H 1.088452 2.485986 4.304502 2.484724 0.000000 11 O 6.406346 7.179977 5.295303 6.005914 7.457539 12 C 3.804933 5.389546 4.672470 2.734302 4.680258 13 H 4.063744 5.914599 5.555192 2.446292 4.753564 14 H 4.432060 5.928903 5.048732 3.384459 5.304233 15 C 4.291644 4.658259 2.713831 4.670816 5.379929 16 H 4.763190 5.147766 3.237747 5.040525 5.825797 17 H 4.827043 4.717149 2.404617 5.544518 5.895501 18 S 5.327485 6.079842 4.331219 5.093890 6.374332 19 O 4.675321 5.977287 4.862693 3.859528 5.606613 11 12 13 14 15 11 O 0.000000 12 C 3.359269 0.000000 13 H 4.214771 1.109385 0.000000 14 H 3.122987 1.106920 1.804056 0.000000 15 C 2.601388 2.897383 3.977491 3.035945 0.000000 16 H 2.578487 3.186735 4.292985 2.925136 1.113265 17 H 3.131568 3.957052 5.009571 4.138565 1.105562 18 S 1.464326 2.692272 3.570562 2.944074 1.840556 19 O 2.573603 1.432491 1.996301 2.084692 2.733714 16 17 18 19 16 H 0.000000 17 H 1.757900 0.000000 18 S 2.436063 2.410500 0.000000 19 O 3.282996 3.618431 1.681326 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 -2.996356 -0.934032 -0.163934 2 6 0 -1.723617 -1.490526 -0.040017 3 6 0 -0.604922 -0.663685 0.166078 4 6 0 -0.780579 0.731800 0.225946 5 6 0 -2.062866 1.283275 0.097385 6 6 0 -3.169052 0.453780 -0.088818 7 1 0 -3.859772 -1.579807 -0.318947 8 1 0 -1.597229 -2.570278 -0.094886 9 1 0 -2.195382 2.363884 0.141143 10 1 0 -4.164751 0.883570 -0.181515 11 8 0 3.159884 -0.327971 0.523307 12 6 0 0.424475 1.616133 0.372719 13 1 0 0.230938 2.672110 0.093089 14 1 0 0.851176 1.586552 1.393661 15 6 0 0.738592 -1.264120 0.355415 16 1 0 0.971376 -1.335718 1.441713 17 1 0 0.791321 -2.304872 -0.013805 18 16 0 2.087157 -0.324958 -0.473437 19 8 0 1.418086 1.213989 -0.577570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243271 0.6884413 0.5671191 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 341.0741709730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000186 0.000043 0.000138 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789612561938E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411040 0.000489790 -0.000123976 2 6 0.000504392 0.000004392 0.000195442 3 6 -0.000066183 -0.000445205 -0.000090532 4 6 -0.000254798 -0.000035074 -0.000458869 5 6 0.000603606 0.000268494 0.000229758 6 6 -0.000193987 -0.000606123 -0.000024246 7 1 0.000057535 -0.000050627 0.000043166 8 1 -0.000083028 0.000048729 -0.000047285 9 1 -0.000069997 -0.000046198 -0.000017401 10 1 0.000032332 0.000069953 0.000003259 11 8 0.000314518 0.000146225 0.000309663 12 6 0.000134614 0.000453588 0.000097548 13 1 0.000005270 -0.000221990 0.000105029 14 1 -0.000013676 0.000017375 0.000095394 15 6 -0.000199560 0.000068982 0.000244968 16 1 0.000003457 -0.000045585 -0.000127782 17 1 -0.000082540 -0.000235367 0.000044128 18 16 -0.000589687 0.000817424 -0.000507650 19 8 0.000308772 -0.000698785 0.000029385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817424 RMS 0.000287044 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 0.001159739 RMS 0.000278773 Search for a local minimum. Step number 35 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 DE= -1.31D-05 DEPred=-1.06D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 6.7272D-01 7.1251D-02 Trust test= 1.23D+00 RLast= 2.38D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 1 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Eigenvalues --- 0.00293 0.01519 0.01570 0.01700 0.01934 Eigenvalues --- 0.01961 0.02028 0.02071 0.02274 0.02352 Eigenvalues --- 0.02774 0.04313 0.06107 0.07037 0.07930 Eigenvalues --- 0.10969 0.13042 0.15014 0.15904 0.16000 Eigenvalues --- 0.16002 0.16047 0.17219 0.18019 0.20021 Eigenvalues --- 0.21999 0.22373 0.23365 0.24932 0.27204 Eigenvalues --- 0.29385 0.30863 0.34316 0.34758 0.34787 Eigenvalues --- 0.34798 0.34942 0.35091 0.35911 0.36147 Eigenvalues --- 0.37009 0.37970 0.39605 0.48270 0.51490 Eigenvalues --- 0.52300 0.54715 0.83579 0.84500 1.06552 Eigenvalues --- 7.36249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-5.16284375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24921 -0.15123 -0.09798 Iteration 1 RMS(Cart)= 0.00329530 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 0.00024 0.00002 0.00068 0.00070 2.63611 R2 2.64662 -0.00046 0.00008 -0.00090 -0.00082 2.64580 R3 2.05845 -0.00002 -0.00003 -0.00004 -0.00007 2.05838 R4 2.65748 -0.00017 0.00018 -0.00058 -0.00040 2.65708 R5 2.05698 -0.00007 -0.00001 -0.00016 -0.00017 2.05681 R6 2.66030 0.00058 -0.00024 0.00044 0.00020 2.66050 R7 2.80381 -0.00014 -0.00020 -0.00024 -0.00044 2.80337 R8 2.64893 -0.00024 0.00026 -0.00087 -0.00061 2.64832 R9 2.83820 0.00047 -0.00009 0.00033 0.00024 2.83844 R10 2.63641 0.00026 -0.00009 0.00066 0.00057 2.63698 R11 2.05901 -0.00003 0.00005 -0.00008 -0.00004 2.05897 R12 2.05688 -0.00001 -0.00002 -0.00002 -0.00004 2.05684 R13 2.76718 0.00045 0.00017 0.00033 0.00050 2.76768 R14 2.09643 -0.00024 -0.00059 -0.00074 -0.00132 2.09511 R15 2.09178 0.00013 -0.00006 0.00016 0.00011 2.09189 R16 2.70702 0.00004 0.00010 -0.00067 -0.00056 2.70645 R17 3.93950 -0.00002 -0.00017 0.00052 0.00035 3.93984 R18 2.10377 -0.00013 0.00009 -0.00034 -0.00025 2.10351 R19 2.08921 0.00021 -0.00001 0.00038 0.00038 2.08959 R20 3.17725 -0.00100 -0.00195 -0.00121 -0.00316 3.17408 A1 2.09807 -0.00003 -0.00001 0.00002 0.00001 2.09808 A2 2.09378 -0.00007 -0.00012 -0.00061 -0.00073 2.09304 A3 2.09134 0.00010 0.00013 0.00060 0.00072 2.09206 A4 2.09947 0.00013 -0.00007 0.00001 -0.00006 2.09941 A5 2.09129 -0.00015 -0.00014 -0.00060 -0.00074 2.09056 A6 2.09238 0.00002 0.00021 0.00059 0.00080 2.09318 A7 2.08266 -0.00009 0.00014 -0.00015 -0.00001 2.08265 A8 2.09566 -0.00045 -0.00065 0.00051 -0.00014 2.09552 A9 2.10448 0.00054 0.00050 -0.00039 0.00011 2.10459 A10 2.09466 -0.00019 -0.00012 0.00018 0.00005 2.09471 A11 2.08026 0.00116 0.00065 0.00037 0.00102 2.08128 A12 2.10747 -0.00097 -0.00054 -0.00048 -0.00103 2.10644 A13 2.09861 0.00018 0.00007 -0.00005 0.00003 2.09864 A14 2.09180 -0.00001 0.00015 0.00061 0.00076 2.09256 A15 2.09278 -0.00017 -0.00022 -0.00057 -0.00079 2.09199 A16 2.09273 0.00000 -0.00001 -0.00001 -0.00002 2.09271 A17 2.09383 0.00008 0.00016 0.00057 0.00073 2.09456 A18 2.09661 -0.00008 -0.00015 -0.00056 -0.00072 2.09590 A19 1.97779 -0.00036 -0.00034 -0.00014 -0.00049 1.97731 A20 1.96459 -0.00002 0.00018 -0.00045 -0.00028 1.96431 A21 1.90329 0.00066 -0.00053 -0.00039 -0.00092 1.90237 A22 1.90198 0.00009 0.00007 -0.00011 -0.00004 1.90194 A23 1.79365 -0.00028 0.00083 0.00051 0.00134 1.79498 A24 1.91759 0.00004 -0.00020 0.00081 0.00061 1.91820 A25 1.96225 -0.00017 -0.00038 0.00036 -0.00002 1.96223 A26 1.82902 -0.00004 0.00029 -0.00027 0.00001 1.82903 A27 1.91300 -0.00024 0.00008 -0.00072 -0.00064 1.91236 A28 2.08506 0.00028 0.00038 -0.00046 -0.00009 2.08497 A29 1.78568 0.00015 -0.00046 -0.00070 -0.00116 1.78452 D1 0.00406 -0.00002 -0.00013 0.00024 0.00011 0.00417 D2 3.13678 -0.00004 0.00020 0.00009 0.00028 3.13706 D3 -3.13676 0.00001 -0.00002 0.00066 0.00064 -3.13612 D4 -0.00404 0.00000 0.00031 0.00050 0.00082 -0.00323 D5 0.01104 0.00001 0.00004 0.00005 0.00010 0.01113 D6 -3.13673 0.00003 -0.00002 -0.00002 -0.00003 -3.13676 D7 -3.13133 -0.00003 -0.00007 -0.00037 -0.00043 -3.13176 D8 0.00410 -0.00001 -0.00013 -0.00044 -0.00057 0.00353 D9 -0.01644 0.00000 0.00026 -0.00042 -0.00016 -0.01660 D10 3.09575 -0.00010 -0.00044 -0.00142 -0.00186 3.09390 D11 3.13403 0.00001 -0.00006 -0.00026 -0.00033 3.13371 D12 -0.03696 -0.00009 -0.00076 -0.00126 -0.00202 -0.03898 D13 0.01386 0.00004 -0.00032 0.00032 0.00000 0.01387 D14 -3.08513 -0.00006 0.00011 -0.00138 -0.00127 -3.08640 D15 -3.09818 0.00016 0.00040 0.00131 0.00171 -3.09647 D16 0.08601 0.00006 0.00083 -0.00040 0.00044 0.08645 D17 -1.69548 0.00007 0.00449 -0.00030 0.00418 -1.69129 D18 0.33417 -0.00005 0.00449 0.00009 0.00458 0.33874 D19 1.41635 -0.00004 0.00377 -0.00131 0.00246 1.41881 D20 -2.83720 -0.00017 0.00377 -0.00091 0.00286 -2.83434 D21 0.00108 -0.00006 0.00024 -0.00004 0.00020 0.00129 D22 -3.13840 -0.00006 0.00008 -0.00032 -0.00024 -3.13864 D23 3.09940 0.00009 -0.00017 0.00172 0.00155 3.10095 D24 -0.04009 0.00010 -0.00033 0.00144 0.00111 -0.03898 D25 2.82375 0.00019 -0.00233 0.00162 -0.00071 2.82304 D26 -1.29118 0.00001 -0.00237 0.00099 -0.00138 -1.29256 D27 0.83765 0.00032 -0.00283 0.00132 -0.00151 0.83614 D28 -0.27492 0.00007 -0.00191 -0.00012 -0.00202 -0.27694 D29 1.89333 -0.00010 -0.00194 -0.00075 -0.00269 1.89064 D30 -2.26102 0.00020 -0.00240 -0.00041 -0.00282 -2.26384 D31 -0.01359 0.00003 -0.00010 -0.00015 -0.00025 -0.01384 D32 3.13418 0.00001 -0.00004 -0.00008 -0.00013 3.13406 D33 3.12590 0.00003 0.00006 0.00013 0.00019 3.12609 D34 -0.00952 0.00001 0.00012 0.00020 0.00032 -0.00920 D35 -1.09882 -0.00049 -0.00175 -0.00066 -0.00240 -1.10123 D36 3.08110 -0.00023 -0.00155 -0.00058 -0.00213 3.07897 D37 -1.43885 -0.00009 0.00613 0.00004 0.00618 -1.43267 D38 -0.97614 -0.00006 0.00557 -0.00047 0.00510 -0.97104 Item Value Threshold Converged? Maximum Force 0.001160 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.016014 0.001800 NO RMS Displacement 0.003294 0.001200 NO Predicted change in Energy=-3.863872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892501 -1.103263 -0.243337 2 6 0 -1.611051 -1.557571 0.068804 3 6 0 -0.571876 -0.640653 0.306297 4 6 0 -0.833341 0.739091 0.206003 5 6 0 -2.122788 1.187071 -0.111252 6 6 0 -3.152105 0.269991 -0.327345 7 1 0 -3.694322 -1.818749 -0.421173 8 1 0 -1.418050 -2.626600 0.136438 9 1 0 -2.322256 2.255242 -0.191063 10 1 0 -4.154225 0.620920 -0.566693 11 8 0 3.097838 -0.007909 1.035963 12 6 0 0.293734 1.714875 0.389498 13 1 0 0.071133 2.722858 -0.014980 14 1 0 0.602958 1.812032 1.447959 15 6 0 0.773859 -1.127414 0.697159 16 1 0 0.886203 -1.083242 1.803726 17 1 0 0.928707 -2.191617 0.439861 18 16 0 2.151582 -0.176337 -0.069143 19 8 0 1.409418 1.292954 -0.403225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394970 0.000000 3 C 2.429281 1.406068 0.000000 4 C 2.799342 2.428645 1.407877 0.000000 5 C 2.419821 2.797741 2.433156 1.401432 0.000000 6 C 1.400100 2.423172 2.808622 2.425115 1.395430 7 H 1.089249 2.155994 3.415669 3.888587 3.405983 8 H 2.153785 1.088415 2.165374 3.416811 3.886140 9 H 3.406973 3.887272 3.420147 2.161769 1.089563 10 H 2.160860 3.408433 3.897038 3.411642 2.157474 11 O 6.222585 5.050791 3.794678 4.086687 5.477135 12 C 4.300520 3.799994 2.510920 1.502039 2.523669 13 H 4.845046 4.599873 3.439460 2.191400 2.679776 14 H 4.855683 4.261236 2.949456 2.180966 3.201782 15 C 3.785143 2.503530 1.483479 2.511606 3.794855 16 H 4.297612 3.077535 2.136392 2.971607 4.227941 17 H 4.031489 2.643874 2.162193 3.427616 4.585943 18 S 5.131501 4.010517 2.788148 3.134243 4.486746 19 O 4.926858 4.179897 2.857934 2.389119 3.545834 6 7 8 9 10 6 C 0.000000 7 H 2.160009 0.000000 8 H 3.407680 2.478905 0.000000 9 H 2.156025 4.304987 4.975663 0.000000 10 H 1.088432 2.486900 4.304351 2.483589 0.000000 11 O 6.402939 7.178846 5.297162 6.000405 7.453614 12 C 3.804649 5.389645 4.673612 2.733578 4.679250 13 H 4.062436 5.913530 5.554933 2.444991 4.751440 14 H 4.430586 5.928140 5.050348 3.382263 5.301732 15 C 4.291333 4.657601 2.714116 4.670891 5.379591 16 H 4.762419 5.145129 3.235952 5.041713 5.824858 17 H 4.827126 4.717288 2.405939 5.544491 5.895737 18 S 5.328693 6.082437 4.334550 5.093395 6.375452 19 O 4.675436 5.977557 4.862994 3.859586 5.606468 11 12 13 14 15 11 O 0.000000 12 C 3.353939 0.000000 13 H 4.209811 1.108684 0.000000 14 H 3.115502 1.106978 1.803505 0.000000 15 C 2.601722 2.898928 3.978135 3.038627 0.000000 16 H 2.576263 3.190694 4.296327 2.930770 1.113132 17 H 3.135131 3.958082 5.009429 4.141447 1.105762 18 S 1.464591 2.690471 3.568827 2.941674 1.841165 19 O 2.571822 1.432194 1.996588 2.084875 2.733672 16 17 18 19 16 H 0.000000 17 H 1.757962 0.000000 18 S 2.435426 2.411610 0.000000 19 O 3.284920 3.617197 1.679653 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 -2.997732 -0.931873 -0.161957 2 6 0 -1.724995 -1.489974 -0.041110 3 6 0 -0.605176 -0.664525 0.163010 4 6 0 -0.779273 0.731219 0.223892 5 6 0 -2.060928 1.284025 0.098292 6 6 0 -3.168697 0.455660 -0.085792 7 1 0 -3.861756 -1.577277 -0.314857 8 1 0 -1.600683 -2.569812 -0.097162 9 1 0 -2.193014 2.364629 0.142950 10 1 0 -4.163799 0.887304 -0.176007 11 8 0 3.156526 -0.325689 0.529577 12 6 0 0.426058 1.615461 0.370231 13 1 0 0.232186 2.670664 0.090693 14 1 0 0.852508 1.586171 1.391350 15 6 0 0.737469 -1.266631 0.351379 16 1 0 0.970095 -1.341878 1.437328 17 1 0 0.789588 -2.306398 -0.021283 18 16 0 2.088299 -0.325053 -0.472380 19 8 0 1.418690 1.211597 -0.579903 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251085 0.6885745 0.5672573 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 341.1032600764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000049 0.000217 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789657337158E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.000218616 0.000234525 -0.000052446 2 6 0.000276214 0.000082427 0.000079041 3 6 -0.000100487 -0.000421887 0.000034077 4 6 -0.000286604 0.000071396 -0.000347030 5 6 0.000318150 0.000192806 0.000167271 6 6 -0.000151716 -0.000341666 -0.000054880 7 1 0.000015502 -0.000028866 0.000013515 8 1 -0.000019611 0.000027250 -0.000014284 9 1 -0.000019583 -0.000025350 -0.000015745 10 1 -0.000000345 0.000026513 0.000004177 11 8 0.000235565 0.000065911 0.000211376 12 6 -0.000102901 0.000119896 0.000322256 13 1 0.000025926 0.000077591 -0.000044431 14 1 0.000025963 0.000013913 0.000088469 15 6 0.000130288 0.000043199 0.000114602 16 1 -0.000062814 -0.000057163 -0.000052601 17 1 -0.000066581 -0.000099528 0.000037222 18 16 -0.000282436 0.000238733 -0.000270249 19 8 0.000284086 -0.000219700 -0.000220340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421887 RMS 0.000167605 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 0.000463165 RMS 0.000138352 Search for a local minimum. Step number 36 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 DE= -4.48D-06 DEPred=-3.86D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 6.7272D-01 4.1978D-02 Trust test= 1.16D+00 RLast= 1.40D-02 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 1 ITU= 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Eigenvalues --- 0.00310 0.01506 0.01566 0.01690 0.01943 Eigenvalues --- 0.01963 0.02019 0.02074 0.02257 0.02334 Eigenvalues --- 0.02643 0.04327 0.06153 0.07295 0.08721 Eigenvalues --- 0.10662 0.12539 0.14180 0.15963 0.16000 Eigenvalues --- 0.16003 0.16365 0.16949 0.17774 0.20048 Eigenvalues --- 0.22002 0.22421 0.23401 0.24734 0.26550 Eigenvalues --- 0.29238 0.29988 0.34443 0.34750 0.34797 Eigenvalues --- 0.34931 0.35076 0.35156 0.35928 0.36249 Eigenvalues --- 0.37807 0.38002 0.39621 0.49101 0.51372 Eigenvalues --- 0.52321 0.56186 0.83470 0.83934 1.05805 Eigenvalues --- 6.67461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-1.45730460D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42177 -0.35985 -0.20770 0.14578 Iteration 1 RMS(Cart)= 0.00093924 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63611 0.00016 0.00049 0.00029 0.00078 2.63689 R2 2.64580 -0.00021 -0.00052 -0.00019 -0.00071 2.64509 R3 2.05838 0.00001 -0.00002 0.00003 0.00001 2.05839 R4 2.65708 -0.00014 -0.00033 -0.00058 -0.00091 2.65617 R5 2.05681 -0.00003 -0.00008 -0.00006 -0.00014 2.05667 R6 2.66050 0.00043 0.00052 0.00029 0.00080 2.66130 R7 2.80337 0.00006 -0.00040 0.00036 -0.00004 2.80333 R8 2.64832 -0.00010 -0.00041 -0.00030 -0.00071 2.64761 R9 2.83844 0.00034 0.00025 0.00011 0.00035 2.83879 R10 2.63698 0.00022 0.00048 0.00035 0.00083 2.63781 R11 2.05897 -0.00002 -0.00004 -0.00004 -0.00007 2.05890 R12 2.05684 0.00001 -0.00001 0.00003 0.00002 2.05685 R13 2.76768 0.00032 0.00018 0.00021 0.00040 2.76807 R14 2.09511 0.00008 -0.00055 0.00026 -0.00029 2.09482 R15 2.09189 0.00006 0.00009 -0.00002 0.00006 2.09195 R16 2.70645 0.00024 -0.00003 0.00111 0.00109 2.70754 R17 3.93984 0.00007 0.00023 0.00075 0.00098 3.94083 R18 2.10351 -0.00006 -0.00022 -0.00010 -0.00032 2.10319 R19 2.08959 0.00008 0.00011 0.00004 0.00015 2.08974 R20 3.17408 -0.00030 -0.00097 -0.00026 -0.00123 3.17285 A1 2.09808 0.00000 0.00007 0.00002 0.00009 2.09817 A2 2.09304 -0.00003 -0.00044 -0.00018 -0.00063 2.09241 A3 2.09206 0.00004 0.00037 0.00016 0.00054 2.09260 A4 2.09941 0.00011 -0.00009 0.00013 0.00004 2.09945 A5 2.09056 -0.00007 -0.00035 -0.00012 -0.00047 2.09009 A6 2.09318 -0.00004 0.00044 -0.00001 0.00043 2.09361 A7 2.08265 -0.00009 -0.00002 -0.00015 -0.00017 2.08248 A8 2.09552 -0.00018 0.00055 0.00017 0.00072 2.09624 A9 2.10459 0.00027 -0.00052 -0.00004 -0.00056 2.10403 A10 2.09471 -0.00007 0.00007 0.00020 0.00027 2.09498 A11 2.08128 0.00046 -0.00003 -0.00026 -0.00029 2.08099 A12 2.10644 -0.00039 -0.00002 0.00010 0.00008 2.10652 A13 2.09864 0.00007 -0.00009 -0.00011 -0.00020 2.09844 A14 2.09256 -0.00001 0.00046 0.00019 0.00065 2.09321 A15 2.09199 -0.00006 -0.00037 -0.00008 -0.00045 2.09154 A16 2.09271 -0.00001 0.00006 -0.00008 -0.00003 2.09268 A17 2.09456 0.00003 0.00036 0.00018 0.00054 2.09510 A18 2.09590 -0.00002 -0.00042 -0.00009 -0.00051 2.09539 A19 1.97731 -0.00012 0.00005 0.00030 0.00036 1.97766 A20 1.96431 0.00007 -0.00004 0.00029 0.00025 1.96456 A21 1.90237 0.00035 -0.00052 -0.00050 -0.00102 1.90135 A22 1.90194 0.00003 -0.00007 0.00012 0.00005 1.90200 A23 1.79498 -0.00021 0.00049 -0.00013 0.00035 1.79534 A24 1.91820 -0.00008 0.00039 -0.00066 -0.00027 1.91793 A25 1.96223 -0.00012 0.00014 -0.00051 -0.00036 1.96187 A26 1.82903 -0.00002 -0.00017 -0.00049 -0.00066 1.82837 A27 1.91236 -0.00005 -0.00041 -0.00013 -0.00054 1.91182 A28 2.08497 0.00014 -0.00028 -0.00003 -0.00031 2.08467 A29 1.78452 0.00010 -0.00027 -0.00069 -0.00096 1.78356 D1 0.00417 -0.00001 0.00024 -0.00013 0.00011 0.00428 D2 3.13706 -0.00003 0.00031 -0.00017 0.00015 3.13721 D3 -3.13612 0.00001 0.00043 -0.00012 0.00031 -3.13581 D4 -0.00323 -0.00001 0.00050 -0.00016 0.00034 -0.00288 D5 0.01113 0.00001 -0.00002 -0.00012 -0.00014 0.01099 D6 -3.13676 0.00002 -0.00023 0.00038 0.00015 -3.13661 D7 -3.13176 -0.00001 -0.00021 -0.00013 -0.00034 -3.13210 D8 0.00353 0.00000 -0.00041 0.00037 -0.00004 0.00349 D9 -0.01660 -0.00001 -0.00047 0.00020 -0.00027 -0.01687 D10 3.09390 -0.00006 -0.00008 -0.00055 -0.00064 3.09326 D11 3.13371 0.00000 -0.00053 0.00024 -0.00029 3.13341 D12 -0.03898 -0.00005 -0.00015 -0.00052 -0.00067 -0.03965 D13 0.01387 0.00004 0.00048 -0.00002 0.00046 0.01433 D14 -3.08640 -0.00001 -0.00014 -0.00091 -0.00105 -3.08745 D15 -3.09647 0.00010 0.00008 0.00073 0.00081 -3.09566 D16 0.08645 0.00005 -0.00054 -0.00015 -0.00070 0.08576 D17 -1.69129 0.00009 -0.00172 0.00209 0.00036 -1.69093 D18 0.33874 -0.00005 -0.00161 0.00076 -0.00085 0.33790 D19 1.41881 0.00004 -0.00133 0.00132 -0.00001 1.41880 D20 -2.83434 -0.00010 -0.00121 -0.00001 -0.00122 -2.83556 D21 0.00129 -0.00005 -0.00026 -0.00023 -0.00050 0.00079 D22 -3.13864 -0.00003 -0.00006 -0.00007 -0.00013 -3.13877 D23 3.10095 0.00002 0.00037 0.00066 0.00102 3.10197 D24 -0.03898 0.00005 0.00057 0.00082 0.00139 -0.03759 D25 2.82304 0.00007 0.00191 -0.00026 0.00165 2.82469 D26 -1.29256 0.00007 0.00183 0.00037 0.00221 -1.29035 D27 0.83614 0.00018 0.00161 0.00004 0.00165 0.83779 D28 -0.27694 0.00001 0.00128 -0.00116 0.00013 -0.27682 D29 1.89064 0.00001 0.00120 -0.00052 0.00068 1.89133 D30 -2.26384 0.00012 0.00098 -0.00086 0.00013 -2.26371 D31 -0.01384 0.00003 0.00003 0.00031 0.00034 -0.01350 D32 3.13406 0.00001 0.00024 -0.00020 0.00004 3.13409 D33 3.12609 0.00000 -0.00017 0.00015 -0.00003 3.12606 D34 -0.00920 -0.00001 0.00003 -0.00036 -0.00033 -0.00953 D35 -1.10123 -0.00022 0.00017 -0.00179 -0.00162 -1.10285 D36 3.07897 -0.00013 0.00009 -0.00184 -0.00175 3.07722 D37 -1.43267 -0.00008 -0.00198 0.00185 -0.00014 -1.43281 D38 -0.97104 -0.00004 -0.00209 0.00118 -0.00091 -0.97195 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.000940 0.001200 YES Predicted change in Energy=-1.316531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892687 -1.103068 -0.243508 2 6 0 -1.610873 -1.557618 0.068626 3 6 0 -0.571918 -0.641146 0.305946 4 6 0 -0.833438 0.738993 0.205261 5 6 0 -2.122517 1.187155 -0.111571 6 6 0 -3.152195 0.269811 -0.327656 7 1 0 -3.694222 -1.818997 -0.420871 8 1 0 -1.418457 -2.626685 0.136113 9 1 0 -2.322392 2.255191 -0.191631 10 1 0 -4.154190 0.621289 -0.566759 11 8 0 3.098479 -0.006441 1.034536 12 6 0 0.293782 1.714650 0.390053 13 1 0 0.071610 2.723123 -0.013013 14 1 0 0.603532 1.810254 1.448539 15 6 0 0.773905 -1.127020 0.697532 16 1 0 0.885465 -1.082310 1.803986 17 1 0 0.928649 -2.191650 0.441595 18 16 0 2.151201 -0.176227 -0.069763 19 8 0 1.409183 1.292376 -0.403920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.429247 1.405585 0.000000 4 C 2.799122 2.428475 1.408301 0.000000 5 C 2.419853 2.797861 2.433385 1.401056 0.000000 6 C 1.399721 2.423264 2.808759 2.425029 1.395869 7 H 1.089252 2.155984 3.415315 3.888372 3.406299 8 H 2.153806 1.088340 2.165142 3.416843 3.886184 9 H 3.406733 3.887352 3.420601 2.161797 1.089523 10 H 2.160853 3.408785 3.897183 3.411344 2.157567 11 O 6.223348 5.051448 3.795459 4.086972 5.476955 12 C 4.300526 3.799837 2.511232 1.502225 2.523566 13 H 4.845608 4.600234 3.440083 2.191696 2.680132 14 H 4.855307 4.260317 2.948993 2.181335 3.202115 15 C 3.785502 2.503618 1.483460 2.511551 3.794643 16 H 4.297336 3.077189 2.136051 2.971143 4.227031 17 H 4.031995 2.643912 2.161981 3.427750 4.586058 18 S 5.131279 4.010061 2.787953 3.133901 4.486115 19 O 4.926457 4.179295 2.857828 2.388867 3.545342 6 7 8 9 10 6 C 0.000000 7 H 2.160000 0.000000 8 H 3.407436 2.478245 0.000000 9 H 2.156111 4.305053 4.975664 0.000000 10 H 1.088440 2.487539 4.304371 2.483112 0.000000 11 O 6.403344 7.179440 5.298637 6.000359 7.453818 12 C 3.804922 5.389660 4.673697 2.734028 4.679251 13 H 4.063331 5.914279 5.555447 2.445835 4.752024 14 H 4.430950 5.927633 5.049488 3.383660 5.301979 15 C 4.291434 4.657662 2.714891 4.670869 5.379697 16 H 4.761809 5.144533 3.236502 5.041007 5.824157 17 H 4.827403 4.717377 2.406549 5.544785 5.896156 18 S 5.328364 6.082017 4.334695 5.093101 6.375029 19 O 4.675215 5.977096 4.862739 3.859629 5.606068 11 12 13 14 15 11 O 0.000000 12 C 3.353183 0.000000 13 H 4.208304 1.108531 0.000000 14 H 3.113927 1.107012 1.803443 0.000000 15 C 2.602483 2.898302 3.977650 3.036547 0.000000 16 H 2.578174 3.189401 4.294784 2.927927 1.112962 17 H 3.136062 3.957890 5.009609 4.139429 1.105841 18 S 1.464801 2.690139 3.568494 2.940515 1.841112 19 O 2.570953 1.432769 1.997235 2.085395 2.733177 16 17 18 19 16 H 0.000000 17 H 1.757443 0.000000 18 S 2.435982 2.412063 0.000000 19 O 3.284549 3.617216 1.679002 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 -2.997997 -0.931297 -0.161939 2 6 0 -1.725012 -1.489851 -0.041037 3 6 0 -0.605348 -0.664977 0.162936 4 6 0 -0.779302 0.731231 0.223389 5 6 0 -2.060440 1.284346 0.098057 6 6 0 -3.168698 0.455902 -0.086043 7 1 0 -3.861806 -1.577081 -0.314479 8 1 0 -1.601462 -2.569701 -0.097106 9 1 0 -2.192799 2.364889 0.142436 10 1 0 -4.163538 0.888209 -0.176077 11 8 0 3.157078 -0.324690 0.528815 12 6 0 0.426430 1.615027 0.371029 13 1 0 0.233352 2.670564 0.092815 14 1 0 0.853213 1.584148 1.391999 15 6 0 0.737416 -1.266481 0.352228 16 1 0 0.969195 -1.341115 1.438226 17 1 0 0.789413 -2.306831 -0.019059 18 16 0 2.087904 -0.325312 -0.472439 19 8 0 1.418632 1.210754 -0.580247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257055 0.6885631 0.5672957 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 341.1065252930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000017 0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673863510E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080286 0.000082976 -0.000017164 2 6 0.000028215 0.000030133 0.000000913 3 6 -0.000028686 -0.000074863 0.000026416 4 6 -0.000123317 0.000093499 -0.000143813 5 6 0.000118510 0.000047231 0.000055847 6 6 -0.000057744 -0.000133826 -0.000016066 7 1 -0.000002033 -0.000005399 0.000000303 8 1 -0.000000857 -0.000011100 -0.000000872 9 1 0.000004588 -0.000010728 -0.000002039 10 1 -0.000000078 0.000000149 -0.000000582 11 8 0.000091053 -0.000011971 0.000116963 12 6 0.000032548 -0.000121982 0.000128466 13 1 0.000032242 0.000082965 -0.000080089 14 1 0.000016481 0.000000604 0.000038764 15 6 0.000077155 -0.000083798 0.000091597 16 1 -0.000002111 -0.000009533 0.000015533 17 1 -0.000018488 -0.000061475 0.000006304 18 16 -0.000034586 0.000074731 -0.000136217 19 8 -0.000052605 0.000112388 -0.000084265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143813 RMS 0.000066576 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 0.000308295 RMS 0.000089060 Search for a local minimum. Step number 37 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 DE= -1.65D-06 DEPred=-1.32D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.45D-03 DXNew= 6.7272D-01 1.9358D-02 Trust test= 1.26D+00 RLast= 6.45D-03 DXMaxT set to 4.00D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 1 ITU= 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Eigenvalues --- 0.00347 0.01503 0.01568 0.01677 0.01905 Eigenvalues --- 0.01968 0.01991 0.02075 0.02241 0.02331 Eigenvalues --- 0.02562 0.04209 0.06149 0.07301 0.08622 Eigenvalues --- 0.10495 0.13296 0.13775 0.15960 0.16000 Eigenvalues --- 0.16002 0.16381 0.17473 0.18935 0.20117 Eigenvalues --- 0.22001 0.22448 0.23825 0.24593 0.26647 Eigenvalues --- 0.29018 0.29468 0.34357 0.34746 0.34797 Eigenvalues --- 0.34978 0.35083 0.35169 0.35904 0.36095 Eigenvalues --- 0.37265 0.38211 0.39697 0.48903 0.50573 Eigenvalues --- 0.51753 0.56403 0.77650 0.85013 1.05335 Eigenvalues --- 6.12534 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.89210960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04803 0.16525 -0.31356 0.02947 0.07082 Iteration 1 RMS(Cart)= 0.00101312 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 0.00004 0.00021 0.00014 0.00035 2.63724 R2 2.64509 -0.00011 -0.00028 -0.00009 -0.00036 2.64473 R3 2.05839 0.00000 0.00000 0.00002 0.00002 2.05841 R4 2.65617 0.00003 -0.00024 0.00005 -0.00019 2.65598 R5 2.05667 0.00001 -0.00004 0.00005 0.00001 2.05668 R6 2.66130 0.00025 0.00027 0.00016 0.00043 2.66173 R7 2.80333 0.00013 -0.00004 0.00023 0.00018 2.80352 R8 2.64761 -0.00004 -0.00031 -0.00005 -0.00036 2.64725 R9 2.83879 0.00015 0.00014 0.00002 0.00015 2.83895 R10 2.63781 0.00008 0.00025 0.00017 0.00042 2.63823 R11 2.05890 -0.00001 -0.00004 -0.00001 -0.00004 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05686 R13 2.76807 0.00015 0.00005 0.00014 0.00019 2.76826 R14 2.09482 0.00010 -0.00003 0.00025 0.00022 2.09504 R15 2.09195 0.00005 0.00006 0.00005 0.00011 2.09206 R16 2.70754 0.00001 -0.00008 -0.00013 -0.00020 2.70734 R17 3.94083 0.00000 0.00021 0.00010 0.00032 3.94114 R18 2.10319 0.00001 -0.00013 0.00003 -0.00010 2.10309 R19 2.08974 0.00006 0.00008 0.00001 0.00010 2.08983 R20 3.17285 -0.00003 0.00021 -0.00012 0.00009 3.17294 A1 2.09817 -0.00001 0.00002 -0.00003 0.00000 2.09816 A2 2.09241 0.00000 -0.00016 -0.00001 -0.00017 2.09224 A3 2.09260 0.00001 0.00014 0.00004 0.00018 2.09278 A4 2.09945 0.00007 0.00001 0.00008 0.00009 2.09954 A5 2.09009 -0.00004 -0.00013 -0.00007 -0.00020 2.08989 A6 2.09361 -0.00003 0.00012 -0.00001 0.00011 2.09372 A7 2.08248 -0.00007 -0.00008 -0.00010 -0.00018 2.08231 A8 2.09624 -0.00016 0.00041 -0.00001 0.00040 2.09664 A9 2.10403 0.00023 -0.00033 0.00012 -0.00021 2.10381 A10 2.09498 -0.00006 0.00009 0.00002 0.00011 2.09508 A11 2.08099 0.00031 -0.00017 -0.00010 -0.00027 2.08072 A12 2.10652 -0.00024 0.00011 0.00009 0.00019 2.10671 A13 2.09844 0.00007 -0.00006 0.00004 -0.00002 2.09842 A14 2.09321 -0.00004 0.00015 0.00000 0.00015 2.09336 A15 2.09154 -0.00003 -0.00010 -0.00004 -0.00014 2.09140 A16 2.09268 0.00000 0.00001 -0.00001 0.00000 2.09268 A17 2.09510 0.00000 0.00012 0.00003 0.00015 2.09525 A18 2.09539 0.00000 -0.00013 -0.00002 -0.00015 2.09525 A19 1.97766 -0.00006 0.00011 0.00006 0.00017 1.97784 A20 1.96456 -0.00002 -0.00011 0.00014 0.00003 1.96459 A21 1.90135 0.00031 -0.00003 -0.00015 -0.00018 1.90117 A22 1.90200 0.00003 -0.00005 0.00012 0.00008 1.90207 A23 1.79534 -0.00024 -0.00008 -0.00035 -0.00043 1.79491 A24 1.91793 0.00000 0.00023 0.00002 0.00025 1.91818 A25 1.96187 -0.00004 0.00017 -0.00011 0.00007 1.96194 A26 1.82837 -0.00001 -0.00019 0.00003 -0.00016 1.82821 A27 1.91182 0.00007 -0.00022 0.00026 0.00004 1.91186 A28 2.08467 0.00010 -0.00025 -0.00010 -0.00034 2.08432 A29 1.78356 0.00010 -0.00005 -0.00022 -0.00027 1.78329 D1 0.00428 -0.00001 0.00012 -0.00011 0.00001 0.00430 D2 3.13721 -0.00002 0.00001 0.00005 0.00007 3.13728 D3 -3.13581 0.00000 0.00019 -0.00014 0.00004 -3.13577 D4 -0.00288 -0.00001 0.00008 0.00002 0.00010 -0.00279 D5 0.01099 0.00001 -0.00002 0.00000 -0.00001 0.01098 D6 -3.13661 0.00001 -0.00003 0.00009 0.00006 -3.13655 D7 -3.13210 0.00000 -0.00008 0.00004 -0.00004 -3.13214 D8 0.00349 0.00000 -0.00010 0.00012 0.00003 0.00351 D9 -0.01687 -0.00001 -0.00024 0.00007 -0.00017 -0.01704 D10 3.09326 -0.00004 -0.00010 0.00022 0.00012 3.09338 D11 3.13341 0.00000 -0.00013 -0.00010 -0.00023 3.13319 D12 -0.03965 -0.00003 0.00001 0.00006 0.00007 -0.03958 D13 0.01433 0.00003 0.00025 0.00008 0.00033 0.01466 D14 -3.08745 0.00000 -0.00030 -0.00026 -0.00056 -3.08801 D15 -3.09566 0.00007 0.00011 -0.00007 0.00003 -3.09562 D16 0.08576 0.00004 -0.00045 -0.00042 -0.00087 0.08489 D17 -1.69093 0.00003 -0.00175 0.00035 -0.00139 -1.69232 D18 0.33790 -0.00001 -0.00173 0.00034 -0.00139 0.33651 D19 1.41880 -0.00001 -0.00160 0.00050 -0.00110 1.41771 D20 -2.83556 -0.00004 -0.00158 0.00049 -0.00109 -2.83665 D21 0.00079 -0.00004 -0.00015 -0.00018 -0.00034 0.00045 D22 -3.13877 -0.00002 -0.00008 -0.00004 -0.00013 -3.13890 D23 3.10197 0.00001 0.00040 0.00016 0.00056 3.10253 D24 -0.03759 0.00003 0.00047 0.00030 0.00077 -0.03682 D25 2.82469 0.00006 0.00138 -0.00017 0.00121 2.82590 D26 -1.29035 0.00003 0.00132 0.00016 0.00148 -1.28887 D27 0.83779 0.00019 0.00144 0.00032 0.00176 0.83955 D28 -0.27682 0.00002 0.00082 -0.00051 0.00031 -0.27651 D29 1.89133 -0.00001 0.00076 -0.00018 0.00058 1.89191 D30 -2.26371 0.00015 0.00088 -0.00003 0.00085 -2.26286 D31 -0.01350 0.00001 0.00003 0.00014 0.00017 -0.01333 D32 3.13409 0.00001 0.00005 0.00006 0.00010 3.13420 D33 3.12606 0.00000 -0.00004 0.00000 -0.00003 3.12603 D34 -0.00953 0.00000 -0.00002 -0.00008 -0.00010 -0.00963 D35 -1.10285 -0.00008 0.00041 -0.00055 -0.00014 -1.10300 D36 3.07722 -0.00003 0.00034 -0.00037 -0.00003 3.07719 D37 -1.43281 -0.00001 -0.00228 0.00109 -0.00119 -1.43400 D38 -0.97195 0.00004 -0.00224 0.00093 -0.00130 -0.97325 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-3.384985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892828 -1.103028 -0.243834 2 6 0 -1.610939 -1.557644 0.068723 3 6 0 -0.572010 -0.641341 0.306226 4 6 0 -0.833568 0.738987 0.205081 5 6 0 -2.122411 1.187134 -0.111898 6 6 0 -3.152229 0.269661 -0.328192 7 1 0 -3.694235 -1.819098 -0.421264 8 1 0 -1.418764 -2.626758 0.136272 9 1 0 -2.322352 2.255117 -0.192191 10 1 0 -4.154111 0.621304 -0.567531 11 8 0 3.099280 -0.007168 1.032141 12 6 0 0.293738 1.714486 0.390842 13 1 0 0.071827 2.723463 -0.011421 14 1 0 0.603561 1.809038 1.449461 15 6 0 0.773975 -1.126824 0.698109 16 1 0 0.886111 -1.080719 1.804393 17 1 0 0.928638 -2.191858 0.443591 18 16 0 2.150472 -0.176096 -0.071107 19 8 0 1.408758 1.293023 -0.403904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395567 0.000000 3 C 2.429386 1.405486 0.000000 4 C 2.799124 2.428459 1.408527 0.000000 5 C 2.419875 2.797862 2.433494 1.400867 0.000000 6 C 1.399528 2.423254 2.808903 2.425044 1.396090 7 H 1.089262 2.156055 3.415354 3.888384 3.406431 8 H 2.153857 1.088347 2.165123 3.416933 3.886191 9 H 3.406647 3.887329 3.420758 2.161702 1.089500 10 H 2.160772 3.408865 3.897329 3.411274 2.157678 11 O 6.223695 5.051565 3.795721 4.087550 5.477338 12 C 4.300628 3.799788 2.511295 1.502306 2.523613 13 H 4.846156 4.600652 3.440542 2.191976 2.680500 14 H 4.855111 4.259693 2.948442 2.181473 3.202424 15 C 3.785931 2.503906 1.483558 2.511677 3.794676 16 H 4.298385 3.078192 2.136276 2.970930 4.226882 17 H 4.032581 2.644278 2.162156 3.428135 4.586399 18 S 5.130684 4.009544 2.787605 3.133393 4.485264 19 O 4.926492 4.179503 2.858232 2.388691 3.544804 6 7 8 9 10 6 C 0.000000 7 H 2.159942 0.000000 8 H 3.407326 2.478090 0.000000 9 H 2.156207 4.305086 4.975647 0.000000 10 H 1.088442 2.487658 4.304344 2.483056 0.000000 11 O 6.403788 7.179647 5.298826 6.000918 7.454235 12 C 3.805157 5.389774 4.673742 2.734253 4.679412 13 H 4.063991 5.914902 5.555946 2.446246 4.752566 14 H 4.431217 5.927397 5.048816 3.384519 5.302302 15 C 4.291683 4.658020 2.715432 4.670910 5.379947 16 H 4.762314 5.145710 3.238103 5.040673 5.824668 17 H 4.827856 4.717826 2.407048 5.545155 5.896659 18 S 5.327610 6.081338 4.334535 5.092309 6.374171 19 O 4.674998 5.977135 4.863266 3.858967 5.605667 11 12 13 14 15 11 O 0.000000 12 C 3.353568 0.000000 13 H 4.208425 1.108645 0.000000 14 H 3.114703 1.107070 1.803632 0.000000 15 C 2.602354 2.897944 3.977581 3.035268 0.000000 16 H 2.578178 3.187821 4.293255 2.925151 1.112908 17 H 3.135434 3.957954 5.010144 4.138190 1.105892 18 S 1.464899 2.689825 3.568161 2.940377 1.841282 19 O 2.571106 1.432662 1.996894 2.085564 2.733686 16 17 18 19 16 H 0.000000 17 H 1.757333 0.000000 18 S 2.436073 2.412693 0.000000 19 O 3.283959 3.618447 1.679049 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 -2.998010 -0.931193 -0.162330 2 6 0 -1.724943 -1.489887 -0.040796 3 6 0 -0.605312 -0.665219 0.163505 4 6 0 -0.779315 0.731233 0.223453 5 6 0 -2.060201 1.284361 0.097718 6 6 0 -3.168619 0.455839 -0.086744 7 1 0 -3.861700 -1.577101 -0.315087 8 1 0 -1.601647 -2.569780 -0.096727 9 1 0 -2.192637 2.364882 0.141813 10 1 0 -4.163335 0.888348 -0.177187 11 8 0 3.157625 -0.325320 0.527202 12 6 0 0.426590 1.614743 0.372199 13 1 0 0.233964 2.670680 0.094733 14 1 0 0.853217 1.582824 1.393265 15 6 0 0.737626 -1.266400 0.353352 16 1 0 0.969873 -1.339638 1.439290 17 1 0 0.789703 -2.307304 -0.016520 18 16 0 2.087273 -0.325112 -0.472936 19 8 0 1.418537 1.211323 -0.579545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255281 0.6886023 0.5673207 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 341.1034459117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000059 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677444943E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 0.000007728 0.000000691 0.000005736 2 6 0.000009598 0.000041360 -0.000008813 3 6 -0.000034307 -0.000014476 0.000003018 4 6 -0.000032912 0.000025509 -0.000015674 5 6 0.000011421 -0.000014697 -0.000000414 6 6 0.000000431 -0.000004857 -0.000001082 7 1 0.000000572 -0.000000172 0.000000208 8 1 0.000003967 -0.000005082 0.000005341 9 1 0.000002625 -0.000001528 0.000001416 10 1 0.000002199 0.000000737 -0.000000611 11 8 0.000042220 -0.000004583 0.000048929 12 6 -0.000047800 -0.000050511 0.000084049 13 1 0.000000150 0.000045766 -0.000034992 14 1 0.000008725 -0.000005122 -0.000002165 15 6 -0.000010207 -0.000027120 0.000018847 16 1 -0.000009240 -0.000005679 0.000025875 17 1 -0.000003957 -0.000006164 -0.000006701 18 16 0.000046270 -0.000008420 -0.000065221 19 8 0.000002517 0.000034348 -0.000057744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084049 RMS 0.000025955 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 0.000191483 RMS 0.000043020 Search for a local minimum. Step number 38 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.58D-07 DEPred=-3.38D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 4.68D-03 DXMaxT set to 4.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 -1 0 -1 1 1 0 1 ITU= 1 1 1 0 0 -1 0 0 0 -1 0 0 0 0 1 0 -1 0 Eigenvalues --- 0.00361 0.01509 0.01567 0.01672 0.01882 Eigenvalues --- 0.01973 0.02007 0.02075 0.02235 0.02328 Eigenvalues --- 0.02551 0.04159 0.06140 0.07325 0.08244 Eigenvalues --- 0.10328 0.12841 0.13872 0.15960 0.15997 Eigenvalues --- 0.16001 0.16328 0.17513 0.18749 0.20149 Eigenvalues --- 0.21997 0.22372 0.24278 0.24529 0.26975 Eigenvalues --- 0.29175 0.29867 0.33817 0.34730 0.34800 Eigenvalues --- 0.34985 0.35102 0.35139 0.35330 0.36012 Eigenvalues --- 0.36652 0.38244 0.39032 0.49389 0.50762 Eigenvalues --- 0.51590 0.55781 0.82998 0.86693 1.05373 Eigenvalues --- 5.82311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-9.66409107D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95312 0.15101 -0.13142 -0.02378 0.05106 Iteration 1 RMS(Cart)= 0.00013331 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00002 0.00002 0.00000 0.00002 2.63726 R2 2.64473 -0.00002 -0.00003 -0.00004 -0.00007 2.64466 R3 2.05841 0.00000 0.00001 -0.00001 0.00000 2.05841 R4 2.65598 -0.00003 -0.00009 -0.00003 -0.00012 2.65587 R5 2.05668 0.00001 -0.00001 0.00003 0.00002 2.05670 R6 2.66173 0.00004 0.00005 0.00000 0.00005 2.66178 R7 2.80352 0.00000 0.00006 0.00001 0.00007 2.80359 R8 2.64725 -0.00001 -0.00007 -0.00003 -0.00010 2.64715 R9 2.83895 0.00004 0.00002 -0.00006 -0.00004 2.83891 R10 2.63823 -0.00001 0.00004 0.00000 0.00004 2.63826 R11 2.05886 0.00000 -0.00001 0.00000 -0.00001 2.05884 R12 2.05686 0.00000 0.00001 -0.00001 -0.00001 2.05685 R13 2.76826 0.00006 -0.00001 0.00006 0.00006 2.76832 R14 2.09504 0.00005 0.00010 0.00008 0.00018 2.09521 R15 2.09206 0.00001 0.00000 -0.00003 -0.00003 2.09203 R16 2.70734 0.00010 0.00009 0.00009 0.00018 2.70752 R17 3.94114 0.00000 0.00010 0.00006 0.00016 3.94130 R18 2.10309 0.00002 -0.00002 0.00004 0.00002 2.10311 R19 2.08983 0.00001 0.00001 0.00000 0.00001 2.08984 R20 3.17294 0.00005 0.00025 -0.00011 0.00015 3.17309 A1 2.09816 -0.00001 0.00000 -0.00001 -0.00001 2.09815 A2 2.09224 0.00000 0.00000 -0.00001 -0.00001 2.09223 A3 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09954 0.00002 0.00002 0.00002 0.00005 2.09959 A5 2.08989 -0.00001 0.00001 -0.00002 -0.00001 2.08987 A6 2.09372 -0.00002 -0.00003 0.00000 -0.00003 2.09369 A7 2.08231 -0.00001 -0.00003 -0.00002 -0.00005 2.08226 A8 2.09664 -0.00007 0.00010 -0.00009 0.00002 2.09665 A9 2.10381 0.00007 -0.00007 0.00011 0.00003 2.10385 A10 2.09508 -0.00003 0.00004 -0.00001 0.00003 2.09511 A11 2.08072 0.00012 -0.00011 0.00000 -0.00011 2.08062 A12 2.10671 -0.00009 0.00007 0.00001 0.00008 2.10680 A13 2.09842 0.00003 -0.00002 0.00002 0.00000 2.09842 A14 2.09336 -0.00002 0.00000 0.00000 0.00000 2.09336 A15 2.09140 -0.00001 0.00002 -0.00002 0.00000 2.09141 A16 2.09268 -0.00001 -0.00001 -0.00001 -0.00002 2.09266 A17 2.09525 0.00000 -0.00001 0.00003 0.00003 2.09527 A18 2.09525 0.00000 0.00001 -0.00002 -0.00001 2.09524 A19 1.97784 -0.00006 0.00007 -0.00003 0.00004 1.97788 A20 1.96459 0.00000 -0.00001 0.00010 0.00009 1.96468 A21 1.90117 0.00019 0.00004 -0.00006 -0.00003 1.90114 A22 1.90207 0.00003 0.00000 0.00010 0.00009 1.90217 A23 1.79491 -0.00010 -0.00012 -0.00012 -0.00024 1.79467 A24 1.91818 -0.00002 -0.00004 0.00000 -0.00004 1.91814 A25 1.96194 -0.00001 0.00001 -0.00005 -0.00004 1.96189 A26 1.82821 0.00000 -0.00009 0.00009 0.00000 1.82821 A27 1.91186 0.00003 -0.00004 0.00015 0.00011 1.91197 A28 2.08432 0.00012 -0.00005 -0.00001 -0.00006 2.08426 A29 1.78329 0.00010 0.00000 -0.00011 -0.00011 1.78318 D1 0.00430 0.00000 0.00001 0.00004 0.00005 0.00434 D2 3.13728 -0.00001 -0.00005 -0.00002 -0.00007 3.13720 D3 -3.13577 0.00000 0.00000 0.00003 0.00003 -3.13574 D4 -0.00279 -0.00001 -0.00006 -0.00003 -0.00009 -0.00288 D5 0.01098 0.00000 -0.00002 0.00001 -0.00001 0.01097 D6 -3.13655 0.00000 0.00004 -0.00005 -0.00001 -3.13656 D7 -3.13214 0.00000 -0.00001 0.00002 0.00001 -3.13213 D8 0.00351 0.00000 0.00005 -0.00004 0.00001 0.00352 D9 -0.01704 -0.00001 -0.00001 -0.00005 -0.00007 -0.01710 D10 3.09338 -0.00002 -0.00003 0.00007 0.00004 3.09342 D11 3.13319 0.00000 0.00005 0.00001 0.00006 3.13324 D12 -0.03958 -0.00001 0.00003 0.00013 0.00016 -0.03942 D13 0.01466 0.00001 0.00003 0.00002 0.00005 0.01471 D14 -3.08801 0.00001 -0.00011 0.00014 0.00003 -3.08798 D15 -3.09562 0.00003 0.00004 -0.00010 -0.00006 -3.09568 D16 0.08489 0.00003 -0.00010 0.00003 -0.00008 0.08481 D17 -1.69232 0.00002 -0.00039 0.00033 -0.00006 -1.69238 D18 0.33651 0.00001 -0.00052 0.00041 -0.00011 0.33640 D19 1.41771 0.00000 -0.00040 0.00045 0.00005 1.41775 D20 -2.83665 -0.00001 -0.00053 0.00053 -0.00001 -2.83665 D21 0.00045 -0.00001 -0.00004 0.00003 -0.00001 0.00044 D22 -3.13890 -0.00001 -0.00002 0.00000 -0.00001 -3.13892 D23 3.10253 0.00000 0.00010 -0.00010 0.00000 3.10254 D24 -0.03682 0.00000 0.00012 -0.00012 0.00000 -0.03682 D25 2.82590 0.00003 0.00028 -0.00030 -0.00002 2.82588 D26 -1.28887 0.00002 0.00033 -0.00012 0.00021 -1.28866 D27 0.83955 0.00007 0.00036 -0.00009 0.00027 0.83982 D28 -0.27651 0.00002 0.00014 -0.00017 -0.00004 -0.27654 D29 1.89191 0.00001 0.00018 0.00001 0.00019 1.89210 D30 -2.26286 0.00006 0.00022 0.00004 0.00025 -2.26261 D31 -0.01333 0.00000 0.00004 -0.00004 -0.00001 -0.01334 D32 3.13420 0.00000 -0.00002 0.00002 -0.00001 3.13419 D33 3.12603 0.00000 0.00001 -0.00002 -0.00001 3.12602 D34 -0.00963 0.00000 -0.00005 0.00004 0.00000 -0.00963 D35 -1.10300 -0.00008 0.00007 -0.00035 -0.00028 -1.10328 D36 3.07719 -0.00004 0.00003 -0.00022 -0.00019 3.07700 D37 -1.43400 -0.00001 -0.00066 0.00069 0.00003 -1.43397 D38 -0.97325 0.00002 -0.00065 0.00059 -0.00006 -0.97331 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.150311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,18) 1.4649 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.1086 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4327 -DE/DX = 0.0001 ! ! R17 R(14,19) 2.0856 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R20 R(18,19) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8768 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.295 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7418 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9613 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3074 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.1285 -DE/DX = -0.0001 ! ! A9 A(4,3,15) 120.5397 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.0395 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2166 -DE/DX = 0.0001 ! ! A12 A(5,4,12) 120.7058 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.2304 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9409 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8286 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9015 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0488 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0488 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.3217 -DE/DX = -0.0001 ! ! A20 A(4,12,14) 112.5629 -DE/DX = 0.0 ! ! A21 A(4,12,19) 108.9291 -DE/DX = 0.0002 ! ! A22 A(13,12,14) 108.9807 -DE/DX = 0.0 ! ! A23 A(13,12,19) 102.8406 -DE/DX = -0.0001 ! ! A24 A(3,15,16) 109.9036 -DE/DX = 0.0 ! ! A25 A(3,15,17) 112.4107 -DE/DX = 0.0 ! ! A26 A(16,15,17) 104.7488 -DE/DX = 0.0 ! ! A27 A(11,18,19) 109.5416 -DE/DX = 0.0 ! ! A28 A(12,19,18) 119.423 -DE/DX = 0.0001 ! ! A29 A(14,19,18) 102.1751 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.2463 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7527 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1597 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.629 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7111 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4586 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9763 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 177.2374 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5183 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -2.268 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8399 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -176.93 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -177.3662 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) 4.8639 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -96.9629 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 19.2806 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 81.2285 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -162.528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0258 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.8459 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 177.762 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -2.1097 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) 161.9119 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) -73.8471 -DE/DX = 0.0 ! ! D27 D(3,4,12,19) 48.1025 -DE/DX = 0.0001 ! ! D28 D(5,4,12,13) -15.8427 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) 108.3983 -DE/DX = 0.0 ! ! D30 D(5,4,12,19) -129.6522 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) -0.7637 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.5764 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.1082 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.5517 -DE/DX = 0.0 ! ! D35 D(4,12,19,18) -63.197 -DE/DX = -0.0001 ! ! D36 D(13,12,19,18) 176.3101 -DE/DX = 0.0 ! ! D37 D(11,18,19,12) -82.1624 -DE/DX = 0.0 ! ! D38 D(11,18,19,14) -55.7629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892828 -1.103028 -0.243834 2 6 0 -1.610939 -1.557644 0.068723 3 6 0 -0.572010 -0.641341 0.306226 4 6 0 -0.833568 0.738987 0.205081 5 6 0 -2.122411 1.187134 -0.111898 6 6 0 -3.152229 0.269661 -0.328192 7 1 0 -3.694235 -1.819098 -0.421264 8 1 0 -1.418764 -2.626758 0.136272 9 1 0 -2.322352 2.255117 -0.192191 10 1 0 -4.154111 0.621304 -0.567531 11 8 0 3.099280 -0.007168 1.032141 12 6 0 0.293738 1.714486 0.390842 13 1 0 0.071827 2.723463 -0.011421 14 1 0 0.603561 1.809038 1.449461 15 6 0 0.773975 -1.126824 0.698109 16 1 0 0.886111 -1.080719 1.804393 17 1 0 0.928638 -2.191858 0.443591 18 16 0 2.150472 -0.176096 -0.071107 19 8 0 1.408758 1.293023 -0.403904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395567 0.000000 3 C 2.429386 1.405486 0.000000 4 C 2.799124 2.428459 1.408527 0.000000 5 C 2.419875 2.797862 2.433494 1.400867 0.000000 6 C 1.399528 2.423254 2.808903 2.425044 1.396090 7 H 1.089262 2.156055 3.415354 3.888384 3.406431 8 H 2.153857 1.088347 2.165123 3.416933 3.886191 9 H 3.406647 3.887329 3.420758 2.161702 1.089500 10 H 2.160772 3.408865 3.897329 3.411274 2.157678 11 O 6.223695 5.051565 3.795721 4.087550 5.477338 12 C 4.300628 3.799788 2.511295 1.502306 2.523613 13 H 4.846156 4.600652 3.440542 2.191976 2.680500 14 H 4.855111 4.259693 2.948442 2.181473 3.202424 15 C 3.785931 2.503906 1.483558 2.511677 3.794676 16 H 4.298385 3.078192 2.136276 2.970930 4.226882 17 H 4.032581 2.644278 2.162156 3.428135 4.586399 18 S 5.130684 4.009544 2.787605 3.133393 4.485264 19 O 4.926492 4.179503 2.858232 2.388691 3.544804 6 7 8 9 10 6 C 0.000000 7 H 2.159942 0.000000 8 H 3.407326 2.478090 0.000000 9 H 2.156207 4.305086 4.975647 0.000000 10 H 1.088442 2.487658 4.304344 2.483056 0.000000 11 O 6.403788 7.179647 5.298826 6.000918 7.454235 12 C 3.805157 5.389774 4.673742 2.734253 4.679412 13 H 4.063991 5.914902 5.555946 2.446246 4.752566 14 H 4.431217 5.927397 5.048816 3.384519 5.302302 15 C 4.291683 4.658020 2.715432 4.670910 5.379947 16 H 4.762314 5.145710 3.238103 5.040673 5.824668 17 H 4.827856 4.717826 2.407048 5.545155 5.896659 18 S 5.327610 6.081338 4.334535 5.092309 6.374171 19 O 4.674998 5.977135 4.863266 3.858967 5.605667 11 12 13 14 15 11 O 0.000000 12 C 3.353568 0.000000 13 H 4.208425 1.108645 0.000000 14 H 3.114703 1.107070 1.803632 0.000000 15 C 2.602354 2.897944 3.977581 3.035268 0.000000 16 H 2.578178 3.187821 4.293255 2.925151 1.112908 17 H 3.135434 3.957954 5.010144 4.138190 1.105892 18 S 1.464899 2.689825 3.568161 2.940377 1.841282 19 O 2.571106 1.432662 1.996894 2.085564 2.733686 16 17 18 19 16 H 0.000000 17 H 1.757333 0.000000 18 S 2.436073 2.412693 0.000000 19 O 3.283959 3.618447 1.679049 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 -2.998010 -0.931193 -0.162330 2 6 0 -1.724943 -1.489887 -0.040796 3 6 0 -0.605312 -0.665219 0.163505 4 6 0 -0.779315 0.731233 0.223453 5 6 0 -2.060201 1.284361 0.097718 6 6 0 -3.168619 0.455839 -0.086744 7 1 0 -3.861700 -1.577101 -0.315087 8 1 0 -1.601647 -2.569780 -0.096727 9 1 0 -2.192637 2.364882 0.141813 10 1 0 -4.163335 0.888348 -0.177187 11 8 0 3.157625 -0.325320 0.527202 12 6 0 0.426590 1.614743 0.372199 13 1 0 0.233964 2.670680 0.094733 14 1 0 0.853217 1.582824 1.393265 15 6 0 0.737626 -1.266400 0.353352 16 1 0 0.969873 -1.339638 1.439290 17 1 0 0.789703 -2.307304 -0.016520 18 16 0 2.087273 -0.325112 -0.472936 19 8 0 1.418537 1.211323 -0.579545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255281 0.6886023 0.5673207 ********************************************************************** 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 -- -1.16081 -1.11126 -1.07103 -1.00383 -0.98289 Alpha occ. eigenvalues -- -0.91676 -0.87003 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65334 -0.62095 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53562 -0.52807 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32690 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03008 0.04477 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16468 0.16926 0.17404 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19954 0.20469 0.20772 Alpha virt. eigenvalues -- 0.20975 0.21369 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22964 0.23367 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207543 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125091 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166734 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703611 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020696 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861616 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.612038 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790830 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811334 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779544 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.558805 Mulliken charges: 1 1 C -0.111171 2 C -0.207543 3 C 0.095721 4 C -0.100499 5 C -0.125091 6 C -0.166734 7 H 0.145876 8 H 0.153590 9 H 0.148905 10 H 0.150859 11 O -0.703611 12 C -0.020696 13 H 0.154562 14 H 0.138384 15 C -0.612038 16 H 0.209170 17 H 0.188666 18 S 1.220456 19 O -0.558805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034705 2 C -0.053954 3 C 0.095721 4 C -0.100499 5 C 0.023814 6 C -0.015874 11 O -0.703611 12 C 0.272250 15 C -0.214202 18 S 1.220456 19 O -0.558805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9717 Y= -0.9223 Z= -0.8324 Tot= 4.1615 N-N= 3.411034459117D+02 E-N=-6.104235640403D+02 KE=-3.436883070665D+01 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RPM6|ZDO|C8H8O2S1|YTL14|08-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-2.892828068,-1.1030278316,-0.2438335848|C,-1.6109 386288,-1.5576437,0.0687232654|C,-0.5720100383,-0.6413409247,0.3062258 65|C,-0.8335675982,0.7389868743,0.2050813572|C,-2.1224105068,1.1871343 361,-0.1118977778|C,-3.1522287491,0.2696608807,-0.3281917496|H,-3.6942 353222,-1.8190982093,-0.421264067|H,-1.4187637124,-2.6267581073,0.1362 720713|H,-2.3223518727,2.2551168185,-0.1921912216|H,-4.1541112591,0.62 13041291,-0.5675312681|O,3.0992801202,-0.0071680935,1.0321412062|C,0.2 93738437,1.7144858954,0.3908416901|H,0.0718273549,2.7234628908,-0.0114 210116|H,0.6035606297,1.8090378687,1.4494605301|C,0.7739754399,-1.1268 236535,0.6981091161|H,0.8861113282,-1.0807191457,1.8043930837|H,0.9286 38167,-2.1918578909,0.4435909497|S,2.1504724445,-0.1760959599,-0.07110 71576|O,1.4087582743,1.2930232027,-0.4039041966||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0789677|RMSD=7.438e-009|RMSF=2.595e-005|Dipole=-1. 4915805,-0.5002224,-0.4534444|PG=C01 [X(C8H8O2S1)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:39:58 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: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.892828068,-1.1030278316,-0.2438335848 C,0,-1.6109386288,-1.5576437,0.0687232654 C,0,-0.5720100383,-0.6413409247,0.306225865 C,0,-0.8335675982,0.7389868743,0.2050813572 C,0,-2.1224105068,1.1871343361,-0.1118977778 C,0,-3.1522287491,0.2696608807,-0.3281917496 H,0,-3.6942353222,-1.8190982093,-0.421264067 H,0,-1.4187637124,-2.6267581073,0.1362720713 H,0,-2.3223518727,2.2551168185,-0.1921912216 H,0,-4.1541112591,0.6213041291,-0.5675312681 O,0,3.0992801202,-0.0071680935,1.0321412062 C,0,0.293738437,1.7144858954,0.3908416901 H,0,0.0718273549,2.7234628908,-0.0114210116 H,0,0.6035606297,1.8090378687,1.4494605301 C,0,0.7739754399,-1.1268236535,0.6981091161 H,0,0.8861113282,-1.0807191457,1.8043930837 H,0,0.928638167,-2.1918578909,0.4435909497 S,0,2.1504724445,-0.1760959599,-0.0711071576 O,0,1.4087582743,1.2930232027,-0.4039041966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4055 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,18) 1.4649 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.4327 calculate D2E/DX2 analytically ! ! R17 R(14,19) 2.0856 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.679 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2159 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8768 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9073 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.295 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7418 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9613 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3074 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 120.1285 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 120.5397 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0395 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.2166 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.7058 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2304 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9409 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8286 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9015 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0488 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0488 calculate D2E/DX2 analytically ! ! A19 A(4,12,13) 113.3217 calculate D2E/DX2 analytically ! ! A20 A(4,12,14) 112.5629 calculate D2E/DX2 analytically ! ! A21 A(4,12,19) 108.9291 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 108.9807 calculate D2E/DX2 analytically ! ! A23 A(13,12,19) 102.8406 calculate D2E/DX2 analytically ! ! A24 A(3,15,16) 109.9036 calculate D2E/DX2 analytically ! ! A25 A(3,15,17) 112.4107 calculate D2E/DX2 analytically ! ! A26 A(16,15,17) 104.7488 calculate D2E/DX2 analytically ! ! A27 A(11,18,19) 109.5416 calculate D2E/DX2 analytically ! ! A28 A(12,19,18) 119.423 calculate D2E/DX2 analytically ! ! A29 A(14,19,18) 102.1751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7527 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1597 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.629 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7111 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4586 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2013 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9763 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 177.2374 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.5183 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,15) -2.268 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8399 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -176.93 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) -177.3662 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) 4.8639 calculate D2E/DX2 analytically ! ! D17 D(2,3,15,16) -96.9629 calculate D2E/DX2 analytically ! ! D18 D(2,3,15,17) 19.2806 calculate D2E/DX2 analytically ! ! D19 D(4,3,15,16) 81.2285 calculate D2E/DX2 analytically ! ! D20 D(4,3,15,17) -162.528 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0258 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.8459 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,6) 177.762 calculate D2E/DX2 analytically ! ! D24 D(12,4,5,9) -2.1097 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,13) 161.9119 calculate D2E/DX2 analytically ! ! D26 D(3,4,12,14) -73.8471 calculate D2E/DX2 analytically ! ! D27 D(3,4,12,19) 48.1025 calculate D2E/DX2 analytically ! ! D28 D(5,4,12,13) -15.8427 calculate D2E/DX2 analytically ! ! D29 D(5,4,12,14) 108.3983 calculate D2E/DX2 analytically ! ! D30 D(5,4,12,19) -129.6522 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7637 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.5764 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.1082 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.5517 calculate D2E/DX2 analytically ! ! D35 D(4,12,19,18) -63.197 calculate D2E/DX2 analytically ! ! D36 D(13,12,19,18) 176.3101 calculate D2E/DX2 analytically ! ! D37 D(11,18,19,12) -82.1624 calculate D2E/DX2 analytically ! ! D38 D(11,18,19,14) -55.7629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892828 -1.103028 -0.243834 2 6 0 -1.610939 -1.557644 0.068723 3 6 0 -0.572010 -0.641341 0.306226 4 6 0 -0.833568 0.738987 0.205081 5 6 0 -2.122411 1.187134 -0.111898 6 6 0 -3.152229 0.269661 -0.328192 7 1 0 -3.694235 -1.819098 -0.421264 8 1 0 -1.418764 -2.626758 0.136272 9 1 0 -2.322352 2.255117 -0.192191 10 1 0 -4.154111 0.621304 -0.567531 11 8 0 3.099280 -0.007168 1.032141 12 6 0 0.293738 1.714486 0.390842 13 1 0 0.071827 2.723463 -0.011421 14 1 0 0.603561 1.809038 1.449461 15 6 0 0.773975 -1.126824 0.698109 16 1 0 0.886111 -1.080719 1.804393 17 1 0 0.928638 -2.191858 0.443591 18 16 0 2.150472 -0.176096 -0.071107 19 8 0 1.408758 1.293023 -0.403904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395567 0.000000 3 C 2.429386 1.405486 0.000000 4 C 2.799124 2.428459 1.408527 0.000000 5 C 2.419875 2.797862 2.433494 1.400867 0.000000 6 C 1.399528 2.423254 2.808903 2.425044 1.396090 7 H 1.089262 2.156055 3.415354 3.888384 3.406431 8 H 2.153857 1.088347 2.165123 3.416933 3.886191 9 H 3.406647 3.887329 3.420758 2.161702 1.089500 10 H 2.160772 3.408865 3.897329 3.411274 2.157678 11 O 6.223695 5.051565 3.795721 4.087550 5.477338 12 C 4.300628 3.799788 2.511295 1.502306 2.523613 13 H 4.846156 4.600652 3.440542 2.191976 2.680500 14 H 4.855111 4.259693 2.948442 2.181473 3.202424 15 C 3.785931 2.503906 1.483558 2.511677 3.794676 16 H 4.298385 3.078192 2.136276 2.970930 4.226882 17 H 4.032581 2.644278 2.162156 3.428135 4.586399 18 S 5.130684 4.009544 2.787605 3.133393 4.485264 19 O 4.926492 4.179503 2.858232 2.388691 3.544804 6 7 8 9 10 6 C 0.000000 7 H 2.159942 0.000000 8 H 3.407326 2.478090 0.000000 9 H 2.156207 4.305086 4.975647 0.000000 10 H 1.088442 2.487658 4.304344 2.483056 0.000000 11 O 6.403788 7.179647 5.298826 6.000918 7.454235 12 C 3.805157 5.389774 4.673742 2.734253 4.679412 13 H 4.063991 5.914902 5.555946 2.446246 4.752566 14 H 4.431217 5.927397 5.048816 3.384519 5.302302 15 C 4.291683 4.658020 2.715432 4.670910 5.379947 16 H 4.762314 5.145710 3.238103 5.040673 5.824668 17 H 4.827856 4.717826 2.407048 5.545155 5.896659 18 S 5.327610 6.081338 4.334535 5.092309 6.374171 19 O 4.674998 5.977135 4.863266 3.858967 5.605667 11 12 13 14 15 11 O 0.000000 12 C 3.353568 0.000000 13 H 4.208425 1.108645 0.000000 14 H 3.114703 1.107070 1.803632 0.000000 15 C 2.602354 2.897944 3.977581 3.035268 0.000000 16 H 2.578178 3.187821 4.293255 2.925151 1.112908 17 H 3.135434 3.957954 5.010144 4.138190 1.105892 18 S 1.464899 2.689825 3.568161 2.940377 1.841282 19 O 2.571106 1.432662 1.996894 2.085564 2.733686 16 17 18 19 16 H 0.000000 17 H 1.757333 0.000000 18 S 2.436073 2.412693 0.000000 19 O 3.283959 3.618447 1.679049 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 -2.998010 -0.931193 -0.162330 2 6 0 -1.724943 -1.489887 -0.040796 3 6 0 -0.605312 -0.665219 0.163505 4 6 0 -0.779315 0.731233 0.223453 5 6 0 -2.060201 1.284361 0.097718 6 6 0 -3.168619 0.455839 -0.086744 7 1 0 -3.861700 -1.577101 -0.315087 8 1 0 -1.601647 -2.569780 -0.096727 9 1 0 -2.192637 2.364882 0.141813 10 1 0 -4.163335 0.888348 -0.177187 11 8 0 3.157625 -0.325320 0.527202 12 6 0 0.426590 1.614743 0.372199 13 1 0 0.233964 2.670680 0.094733 14 1 0 0.853217 1.582824 1.393265 15 6 0 0.737626 -1.266400 0.353352 16 1 0 0.969873 -1.339638 1.439290 17 1 0 0.789703 -2.307304 -0.016520 18 16 0 2.087273 -0.325112 -0.472936 19 8 0 1.418537 1.211323 -0.579545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255281 0.6886023 0.5673207 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 341.1034459117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\method 3\DA exo ts irc opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677444994E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.47 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 -- -1.16081 -1.11126 -1.07103 -1.00383 -0.98289 Alpha occ. eigenvalues -- -0.91676 -0.87003 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65334 -0.62095 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54424 -0.53562 -0.52807 -0.51843 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32690 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03008 0.04477 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16468 0.16926 0.17404 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19954 0.20469 0.20772 Alpha virt. eigenvalues -- 0.20975 0.21369 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22964 0.23367 0.26554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207543 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100499 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125091 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166734 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846410 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.703611 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.020696 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861616 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.612038 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.790830 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.811334 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779544 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 H 0.000000 11 O 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.558805 Mulliken charges: 1 1 C -0.111171 2 C -0.207543 3 C 0.095721 4 C -0.100499 5 C -0.125091 6 C -0.166734 7 H 0.145876 8 H 0.153590 9 H 0.148905 10 H 0.150859 11 O -0.703611 12 C -0.020696 13 H 0.154562 14 H 0.138384 15 C -0.612038 16 H 0.209170 17 H 0.188666 18 S 1.220456 19 O -0.558805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034704 2 C -0.053954 3 C 0.095721 4 C -0.100499 5 C 0.023814 6 C -0.015874 11 O -0.703611 12 C 0.272250 15 C -0.214202 18 S 1.220456 19 O -0.558805 APT charges: 1 1 C -0.104378 2 C -0.271584 3 C 0.210405 4 C -0.146059 5 C -0.105653 6 C -0.263747 7 H 0.181976 8 H 0.180920 9 H 0.173437 10 H 0.194148 11 O -0.817163 12 C 0.101590 13 H 0.129579 14 H 0.108361 15 C -0.821253 16 H 0.207839 17 H 0.214127 18 S 1.587811 19 O -0.760378 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077597 2 C -0.090665 3 C 0.210405 4 C -0.146059 5 C 0.067784 6 C -0.069600 11 O -0.817163 12 C 0.339529 15 C -0.399286 18 S 1.587811 19 O -0.760378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9717 Y= -0.9223 Z= -0.8324 Tot= 4.1615 N-N= 3.411034459117D+02 E-N=-6.104235640253D+02 KE=-3.436883070739D+01 Exact polarizability: 142.001 -3.485 102.854 8.202 -0.299 38.566 Approx polarizability: 106.380 -5.824 95.496 10.280 -0.276 30.845 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 --- -4.2231 -2.4226 -1.5091 0.0364 0.1734 0.4349 Low frequencies --- 45.7370 115.5931 147.0291 Diagonal vibrational polarizability: 37.1172204 35.5956104 54.8299434 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 -- 45.7363 115.5929 147.0290 Red. masses -- 5.4252 4.9273 3.6072 Frc consts -- 0.0067 0.0388 0.0459 IR Inten -- 4.5169 3.4821 5.3232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 8 1 -0.05 0.01 -0.11 -0.05 -0.03 0.31 -0.10 -0.03 0.28 9 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 10 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 11 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 12 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 13 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.40 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 16 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 17 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 18 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 19 8 0.00 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 4 5 6 A A A Frequencies -- 236.6285 270.7720 296.4067 Red. masses -- 3.8949 4.8783 5.1731 Frc consts -- 0.1285 0.2107 0.2678 IR Inten -- 13.4571 3.2097 19.9629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 -0.07 0.00 -0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 -0.04 -0.05 -0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 -0.02 -0.04 -0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 0.01 0.01 -0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 -0.05 0.04 0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.13 0.05 0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 8 1 -0.10 0.00 -0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 9 1 0.07 0.03 -0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 10 1 -0.05 0.06 0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 11 8 0.11 0.21 -0.07 0.29 0.10 -0.12 -0.07 0.19 -0.08 12 6 0.02 -0.13 0.09 -0.09 0.00 -0.07 -0.02 0.12 -0.13 13 1 0.11 -0.06 0.31 -0.12 -0.06 -0.30 -0.19 0.02 -0.46 14 1 -0.05 -0.37 0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 6 -0.02 0.02 0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 16 1 -0.15 0.24 0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 17 1 0.05 -0.04 0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 18 16 0.02 -0.05 0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 19 8 0.04 -0.02 0.07 -0.03 -0.10 0.04 0.21 0.13 0.16 7 8 9 A A A Frequencies -- 341.0934 351.3744 431.0371 Red. masses -- 3.8771 4.5293 3.4622 Frc consts -- 0.2658 0.3295 0.3790 IR Inten -- 7.5762 13.1291 39.3891 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 8 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 9 1 -0.16 0.05 -0.27 -0.26 -0.03 0.40 0.08 0.03 -0.21 10 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 11 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 12 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 13 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 16 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 17 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 18 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 19 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 10 11 12 A A A Frequencies -- 445.6655 468.6147 558.2965 Red. masses -- 3.0385 3.5956 4.0351 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9584 0.2474 5.8604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 8 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 9 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 10 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 11 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 12 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 13 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 16 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 17 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 18 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 19 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 13 14 15 A A A Frequencies -- 578.4939 643.5103 692.2194 Red. masses -- 5.4964 7.7009 4.5193 Frc consts -- 1.0837 1.8789 1.2759 IR Inten -- 5.6281 72.1552 23.6727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 8 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 9 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 10 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 11 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 12 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 13 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 16 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 17 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 18 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 19 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 17 18 A A A Frequencies -- 742.9804 798.3962 830.9949 Red. masses -- 4.8018 1.2224 5.2335 Frc consts -- 1.5617 0.4591 2.1293 IR Inten -- 26.7877 49.9699 8.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 8 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 9 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 10 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 11 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 12 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 13 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 16 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.08 -0.19 0.03 17 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 18 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 19 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 862.7604 881.2940 902.3178 Red. masses -- 1.7939 2.9507 1.4702 Frc consts -- 0.7867 1.3502 0.7053 IR Inten -- 82.9273 5.0086 11.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 8 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 9 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 10 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 11 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 12 6 -0.01 -0.01 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 13 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 16 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 17 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 18 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 19 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 949.0931 971.5507 984.8573 Red. masses -- 1.5617 1.7184 1.7033 Frc consts -- 0.8288 0.9556 0.9734 IR Inten -- 8.8008 6.7321 0.6962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 8 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 9 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 10 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 11 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 12 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 13 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 16 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 17 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 18 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1048.1771 1068.0804 1084.8208 Red. masses -- 1.8395 6.4982 2.4033 Frc consts -- 1.1908 4.3677 1.6664 IR Inten -- 78.0416 151.6865 78.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 0.05 0.08 -0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 0.04 -0.06 0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 -0.06 -0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 0.02 0.07 0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 -0.13 0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 8 1 0.09 -0.02 -0.08 -0.21 0.00 -0.05 -0.12 -0.05 -0.07 9 1 0.15 0.01 -0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 10 1 -0.03 -0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 11 8 0.08 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 12 6 -0.06 0.04 0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.13 13 1 -0.10 0.04 0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 14 1 0.09 -0.09 -0.04 -0.30 0.03 0.12 -0.21 -0.01 0.04 15 6 0.01 0.02 0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 16 1 0.65 -0.06 -0.12 -0.09 -0.11 0.03 0.59 -0.06 -0.11 17 1 -0.60 -0.03 0.04 0.20 0.03 -0.10 -0.52 -0.04 0.06 18 16 -0.05 0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 19 8 0.04 -0.03 -0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 28 29 30 A A A Frequencies -- 1104.0578 1131.3847 1150.4706 Red. masses -- 2.5142 1.3038 1.4233 Frc consts -- 1.8057 0.9833 1.1099 IR Inten -- 7.1924 20.7187 8.3893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.00 -0.02 0.00 0.09 -0.03 0.01 7 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 8 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 9 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 10 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 11 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 12 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 13 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 14 1 0.09 0.10 0.00 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 16 1 0.50 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 17 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 18 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1156.8541 1199.9315 1236.7352 Red. masses -- 1.4209 1.1320 1.2288 Frc consts -- 1.1204 0.9603 1.1073 IR Inten -- 9.1153 54.9912 25.9533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 3 6 -0.02 0.07 0.01 -0.02 0.00 -0.02 0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 0.01 7 1 -0.29 0.37 -0.01 -0.04 0.08 0.00 0.20 -0.28 0.01 8 1 0.40 -0.04 0.05 0.20 0.03 0.00 -0.37 -0.05 -0.04 9 1 -0.32 -0.10 -0.05 -0.05 -0.01 -0.01 -0.30 -0.02 -0.04 10 1 0.23 0.59 0.07 -0.03 -0.08 -0.01 0.22 0.50 0.06 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 13 1 -0.15 -0.07 -0.03 0.01 0.01 0.03 0.03 0.01 0.02 14 1 0.03 0.00 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.03 15 6 0.05 -0.03 0.00 -0.06 -0.06 0.04 0.03 -0.02 0.01 16 1 -0.02 -0.08 0.01 0.37 0.57 -0.02 -0.26 0.33 0.09 17 1 0.14 -0.05 0.10 0.34 0.19 -0.56 -0.26 0.07 -0.26 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.8938 1265.1349 1268.5152 Red. masses -- 1.2915 1.2146 1.1295 Frc consts -- 1.1811 1.1454 1.0709 IR Inten -- 29.8436 18.1053 25.9919 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.01 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 8 1 -0.07 -0.01 -0.01 0.18 0.00 0.03 0.00 0.02 0.00 9 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 10 1 0.00 0.01 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 13 1 -0.27 -0.05 0.05 -0.39 0.03 0.47 0.45 0.17 0.48 14 1 -0.27 -0.11 0.10 -0.50 0.27 0.21 0.06 0.67 -0.03 15 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 16 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 17 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 18 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8535 1294.1096 1354.1149 Red. masses -- 1.8507 1.5705 4.1429 Frc consts -- 1.7666 1.5496 4.4758 IR Inten -- 24.6990 39.6904 5.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 8 1 0.65 0.13 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 9 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 10 1 0.05 0.09 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 11 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 13 1 0.04 0.03 -0.07 0.40 0.02 -0.16 0.07 -0.03 -0.07 14 1 0.00 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 16 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 17 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 40 41 42 A A A Frequencies -- 1490.1473 1532.3028 1638.7700 Red. masses -- 4.9340 5.0442 10.4080 Frc consts -- 6.4552 6.9780 16.4685 IR Inten -- 14.7391 38.9177 4.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 8 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 9 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 10 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 13 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 16 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 17 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8389 2653.0423 2655.3935 Red. masses -- 10.9548 1.0842 1.0856 Frc consts -- 17.5686 4.4964 4.5099 IR Inten -- 16.8119 66.6868 88.6797 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 13 1 -0.12 -0.02 0.01 0.04 -0.23 0.04 0.09 -0.52 0.10 14 1 0.02 0.07 -0.02 0.13 0.01 0.31 0.28 0.01 0.68 15 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 16 1 -0.04 0.02 0.03 -0.16 0.08 -0.71 0.07 -0.03 0.32 17 1 0.00 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.23 0.07 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2720.2241 2734.3665 2747.4188 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5598 4.6267 4.7569 IR Inten -- 60.6060 89.7127 13.9484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 9 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 10 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 16 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 17 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 18 16 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 49 50 51 A A A Frequencies -- 2752.0906 2757.8009 2766.7553 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 65.0351 213.2795 135.6765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 8 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.49 0.03 9 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 10 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 17 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 18 16 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 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 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 -- 744.061132620.875923181.16559 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00616 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42553 0.68860 0.56732 Zero-point vibrational energy 356044.5 (Joules/Mol) 85.09669 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.80 166.31 211.54 340.46 389.58 (Kelvin) 426.46 490.76 505.55 620.17 641.21 674.23 803.26 832.32 925.87 995.95 1068.98 1148.71 1195.61 1241.32 1267.98 1298.23 1365.53 1397.84 1416.99 1508.09 1536.73 1560.81 1588.49 1627.81 1655.27 1664.45 1726.43 1779.38 1792.56 1820.24 1825.11 1831.35 1861.93 1948.27 2143.99 2204.64 2357.82 2373.75 3817.13 3820.51 3913.79 3934.14 3952.92 3959.64 3967.86 3980.74 Zero-point correction= 0.135610 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100412 Sum of electronic and zero-point Energies= 0.056642 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.359 Vibration 1 0.595 1.979 4.994 Vibration 2 0.608 1.936 3.173 Vibration 3 0.617 1.906 2.710 Vibration 4 0.656 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.651045D-46 -46.186389 -106.348091 Total V=0 0.154826D+17 16.189843 37.278491 Vib (Bot) 0.852962D-60 -60.069070 -138.314146 Vib (Bot) 1 0.452168D+01 0.655299 1.508883 Vib (Bot) 2 0.176968D+01 0.247895 0.570799 Vib (Bot) 3 0.138028D+01 0.139967 0.322286 Vib (Bot) 4 0.829910D+00 -0.080969 -0.186438 Vib (Bot) 5 0.713461D+00 -0.146629 -0.337627 Vib (Bot) 6 0.642899D+00 -0.191857 -0.441767 Vib (Bot) 7 0.544005D+00 -0.264397 -0.608796 Vib (Bot) 8 0.524611D+00 -0.280163 -0.645099 Vib (Bot) 9 0.403904D+00 -0.393722 -0.906577 Vib (Bot) 10 0.386140D+00 -0.413256 -0.951556 Vib (Bot) 11 0.360362D+00 -0.443261 -1.020646 Vib (Bot) 12 0.278849D+00 -0.554632 -1.277086 Vib (Bot) 13 0.263809D+00 -0.578710 -1.332530 Vib (V=0) 0.202844D+03 2.307162 5.312436 Vib (V=0) 1 0.504924D+01 0.703226 1.619237 Vib (V=0) 2 0.233896D+01 0.369022 0.849705 Vib (V=0) 3 0.196805D+01 0.294036 0.677043 Vib (V=0) 4 0.146889D+01 0.166990 0.384508 Vib (V=0) 5 0.137122D+01 0.137108 0.315702 Vib (V=0) 6 0.131444D+01 0.118742 0.273414 Vib (V=0) 7 0.123888D+01 0.093029 0.214207 Vib (V=0) 8 0.122472D+01 0.088036 0.202711 Vib (V=0) 9 0.114276D+01 0.057955 0.133445 Vib (V=0) 10 0.113175D+01 0.053749 0.123762 Vib (V=0) 11 0.111633D+01 0.047792 0.110045 Vib (V=0) 12 0.107250D+01 0.030397 0.069993 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891594D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007729 0.000000689 0.000005737 2 6 0.000009596 0.000041360 -0.000008814 3 6 -0.000034305 -0.000014474 0.000003017 4 6 -0.000032911 0.000025506 -0.000015674 5 6 0.000011418 -0.000014696 -0.000000415 6 6 0.000000432 -0.000004855 -0.000001082 7 1 0.000000572 -0.000000172 0.000000208 8 1 0.000003967 -0.000005082 0.000005341 9 1 0.000002625 -0.000001528 0.000001416 10 1 0.000002199 0.000000738 -0.000000611 11 8 0.000042221 -0.000004584 0.000048930 12 6 -0.000047799 -0.000050512 0.000084050 13 1 0.000000150 0.000045766 -0.000034992 14 1 0.000008725 -0.000005122 -0.000002164 15 6 -0.000010207 -0.000027121 0.000018848 16 1 -0.000009241 -0.000005679 0.000025875 17 1 -0.000003957 -0.000006164 -0.000006701 18 16 0.000046269 -0.000008420 -0.000065224 19 8 0.000002517 0.000034349 -0.000057744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084050 RMS 0.000025955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191481 RMS 0.000043020 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 --- 0.00298 0.00649 0.00820 0.01166 0.01235 Eigenvalues --- 0.01846 0.02239 0.02321 0.02733 0.02786 Eigenvalues --- 0.03008 0.04328 0.04792 0.05225 0.06763 Eigenvalues --- 0.08273 0.09044 0.09929 0.10925 0.11026 Eigenvalues --- 0.11082 0.11370 0.13520 0.14855 0.15180 Eigenvalues --- 0.15693 0.15897 0.16436 0.19614 0.21052 Eigenvalues --- 0.21333 0.24131 0.25187 0.25718 0.26416 Eigenvalues --- 0.26488 0.26667 0.27713 0.28117 0.29543 Eigenvalues --- 0.37719 0.39690 0.46474 0.47390 0.52701 Eigenvalues --- 0.53151 0.53618 0.68224 0.72876 0.83574 Eigenvalues --- 6.96349 Angle between quadratic step and forces= 80.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020566 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63724 -0.00002 0.00000 0.00000 0.00000 2.63724 R2 2.64473 -0.00002 0.00000 -0.00003 -0.00003 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65598 -0.00003 0.00000 -0.00009 -0.00009 2.65590 R5 2.05668 0.00001 0.00000 0.00004 0.00004 2.05672 R6 2.66173 0.00004 0.00000 0.00005 0.00005 2.66178 R7 2.80352 0.00000 0.00000 0.00007 0.00007 2.80359 R8 2.64725 -0.00001 0.00000 -0.00007 -0.00007 2.64719 R9 2.83895 0.00004 0.00000 -0.00007 -0.00007 2.83888 R10 2.63823 -0.00001 0.00000 0.00002 0.00002 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.76826 0.00006 0.00000 0.00012 0.00012 2.76838 R14 2.09504 0.00005 0.00000 0.00022 0.00022 2.09525 R15 2.09206 0.00001 0.00000 -0.00005 -0.00005 2.09201 R16 2.70734 0.00010 0.00000 0.00021 0.00021 2.70755 R17 3.94114 0.00000 0.00000 0.00009 0.00009 3.94123 R18 2.10309 0.00002 0.00000 0.00005 0.00005 2.10314 R19 2.08983 0.00001 0.00000 0.00001 0.00001 2.08984 R20 3.17294 0.00005 0.00000 0.00019 0.00019 3.17314 A1 2.09816 -0.00001 0.00000 -0.00002 -0.00002 2.09815 A2 2.09224 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A4 2.09954 0.00002 0.00000 0.00006 0.00006 2.09960 A5 2.08989 -0.00001 0.00000 -0.00002 -0.00002 2.08987 A6 2.09372 -0.00002 0.00000 -0.00004 -0.00004 2.09368 A7 2.08231 -0.00001 0.00000 -0.00005 -0.00005 2.08226 A8 2.09664 -0.00007 0.00000 -0.00004 -0.00004 2.09660 A9 2.10381 0.00007 0.00000 0.00009 0.00009 2.10391 A10 2.09508 -0.00003 0.00000 0.00002 0.00002 2.09510 A11 2.08072 0.00012 0.00000 -0.00015 -0.00015 2.08057 A12 2.10671 -0.00009 0.00000 0.00013 0.00013 2.10684 A13 2.09842 0.00003 0.00000 0.00002 0.00002 2.09843 A14 2.09336 -0.00002 0.00000 -0.00002 -0.00002 2.09334 A15 2.09140 -0.00001 0.00000 0.00001 0.00001 2.09141 A16 2.09268 -0.00001 0.00000 -0.00002 -0.00002 2.09265 A17 2.09525 0.00000 0.00000 0.00004 0.00004 2.09528 A18 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09523 A19 1.97784 -0.00006 0.00000 0.00004 0.00004 1.97787 A20 1.96459 0.00000 0.00000 0.00017 0.00017 1.96476 A21 1.90117 0.00019 0.00000 -0.00012 -0.00012 1.90105 A22 1.90207 0.00003 0.00000 0.00016 0.00016 1.90223 A23 1.79491 -0.00010 0.00000 -0.00025 -0.00025 1.79466 A24 1.91818 -0.00002 0.00000 -0.00002 -0.00002 1.91816 A25 1.96194 -0.00001 0.00000 -0.00009 -0.00009 1.96184 A26 1.82821 0.00000 0.00000 0.00008 0.00008 1.82830 A27 1.91186 0.00003 0.00000 0.00018 0.00018 1.91205 A28 2.08432 0.00012 0.00000 -0.00019 -0.00019 2.08413 A29 1.78329 0.00010 0.00000 -0.00039 -0.00039 1.78290 D1 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D2 3.13728 -0.00001 0.00000 -0.00004 -0.00004 3.13724 D3 -3.13577 0.00000 0.00000 0.00003 0.00003 -3.13574 D4 -0.00279 -0.00001 0.00000 -0.00007 -0.00007 -0.00286 D5 0.01098 0.00000 0.00000 -0.00010 -0.00010 0.01087 D6 -3.13655 0.00000 0.00000 -0.00010 -0.00010 -3.13665 D7 -3.13214 0.00000 0.00000 -0.00007 -0.00007 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01704 -0.00001 0.00000 0.00004 0.00004 -0.01700 D10 3.09338 -0.00002 0.00000 0.00019 0.00019 3.09356 D11 3.13319 0.00000 0.00000 0.00014 0.00014 3.13333 D12 -0.03958 -0.00001 0.00000 0.00029 0.00029 -0.03930 D13 0.01466 0.00001 0.00000 -0.00010 -0.00010 0.01456 D14 -3.08801 0.00001 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09562 0.00003 0.00000 -0.00025 -0.00025 -3.09587 D16 0.08489 0.00003 0.00000 -0.00019 -0.00019 0.08470 D17 -1.69232 0.00002 0.00000 0.00015 0.00015 -1.69218 D18 0.33651 0.00001 0.00000 0.00018 0.00018 0.33669 D19 1.41771 0.00000 0.00000 0.00029 0.00029 1.41800 D20 -2.83665 -0.00001 0.00000 0.00033 0.00033 -2.83632 D21 0.00045 -0.00001 0.00000 0.00006 0.00006 0.00051 D22 -3.13890 -0.00001 0.00000 0.00004 0.00004 -3.13886 D23 3.10253 0.00000 0.00000 -0.00001 -0.00001 3.10252 D24 -0.03682 0.00000 0.00000 -0.00003 -0.00003 -0.03685 D25 2.82590 0.00003 0.00000 0.00007 0.00007 2.82597 D26 -1.28887 0.00002 0.00000 0.00046 0.00046 -1.28842 D27 0.83955 0.00007 0.00000 0.00043 0.00043 0.83997 D28 -0.27651 0.00002 0.00000 0.00014 0.00014 -0.27637 D29 1.89191 0.00001 0.00000 0.00052 0.00052 1.89243 D30 -2.26286 0.00006 0.00000 0.00049 0.00049 -2.26237 D31 -0.01333 0.00000 0.00000 0.00004 0.00004 -0.01328 D32 3.13420 0.00000 0.00000 0.00004 0.00004 3.13424 D33 3.12603 0.00000 0.00000 0.00006 0.00006 3.12609 D34 -0.00963 0.00000 0.00000 0.00006 0.00006 -0.00957 D35 -1.10300 -0.00008 0.00000 -0.00070 -0.00070 -1.10370 D36 3.07719 -0.00004 0.00000 -0.00056 -0.00056 3.07663 D37 -1.43400 -0.00001 0.00000 0.00065 0.00065 -1.43335 D38 -0.97325 0.00002 0.00000 0.00043 0.00043 -0.97282 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-6.187073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4055 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,15) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,12) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,18) 1.4649 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.1086 -DE/DX = 0.0001 ! ! R15 R(12,14) 1.1071 -DE/DX = 0.0 ! ! R16 R(12,19) 1.4327 -DE/DX = 0.0001 ! ! R17 R(14,19) 2.0856 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1129 -DE/DX = 0.0 ! ! R19 R(15,17) 1.1059 -DE/DX = 0.0 ! ! R20 R(18,19) 1.679 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8768 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9073 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.295 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7418 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9613 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3074 -DE/DX = 0.0 ! ! A8 A(2,3,15) 120.1285 -DE/DX = -0.0001 ! ! A9 A(4,3,15) 120.5397 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.0395 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.2166 -DE/DX = 0.0001 ! ! A12 A(5,4,12) 120.7058 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 120.2304 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9409 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8286 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9015 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0488 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0488 -DE/DX = 0.0 ! ! A19 A(4,12,13) 113.3217 -DE/DX = -0.0001 ! ! A20 A(4,12,14) 112.5629 -DE/DX = 0.0 ! ! A21 A(4,12,19) 108.9291 -DE/DX = 0.0002 ! ! A22 A(13,12,14) 108.9807 -DE/DX = 0.0 ! ! A23 A(13,12,19) 102.8406 -DE/DX = -0.0001 ! ! A24 A(3,15,16) 109.9036 -DE/DX = 0.0 ! ! A25 A(3,15,17) 112.4107 -DE/DX = 0.0 ! ! A26 A(16,15,17) 104.7488 -DE/DX = 0.0 ! ! A27 A(11,18,19) 109.5416 -DE/DX = 0.0 ! ! A28 A(12,19,18) 119.423 -DE/DX = 0.0001 ! ! A29 A(14,19,18) 102.1751 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.2463 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7527 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1597 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.629 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7111 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4586 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9763 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 177.2374 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.5183 -DE/DX = 0.0 ! ! D12 D(8,2,3,15) -2.268 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8399 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -176.93 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) -177.3662 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) 4.8639 -DE/DX = 0.0 ! ! D17 D(2,3,15,16) -96.9629 -DE/DX = 0.0 ! ! D18 D(2,3,15,17) 19.2806 -DE/DX = 0.0 ! ! D19 D(4,3,15,16) 81.2285 -DE/DX = 0.0 ! ! D20 D(4,3,15,17) -162.528 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0258 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.8459 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 177.762 -DE/DX = 0.0 ! ! D24 D(12,4,5,9) -2.1097 -DE/DX = 0.0 ! ! D25 D(3,4,12,13) 161.9119 -DE/DX = 0.0 ! ! D26 D(3,4,12,14) -73.8471 -DE/DX = 0.0 ! ! D27 D(3,4,12,19) 48.1025 -DE/DX = 0.0001 ! ! D28 D(5,4,12,13) -15.8427 -DE/DX = 0.0 ! ! D29 D(5,4,12,14) 108.3983 -DE/DX = 0.0 ! ! D30 D(5,4,12,19) -129.6522 -DE/DX = 0.0001 ! ! D31 D(4,5,6,1) -0.7637 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.5764 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.1082 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.5517 -DE/DX = 0.0 ! ! D35 D(4,12,19,18) -63.197 -DE/DX = -0.0001 ! ! D36 D(13,12,19,18) 176.3101 -DE/DX = 0.0 ! ! D37 D(11,18,19,12) -82.1624 -DE/DX = 0.0 ! ! 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00002551,0.00001567,-0.00001142,0.00001470,0.00000041,-0.00000043,0.00 000485,0.00000108,-0.00000057,0.00000017,-0.00000021,-0.00000397,0.000 00508,-0.00000534,-0.00000262,0.00000153,-0.00000142,-0.00000220,-0.00 000074,0.00000061,-0.00004222,0.00000458,-0.00004893,0.00004780,0.0000 5051,-0.00008405,-0.00000015,-0.00004577,0.00003499,-0.00000873,0.0000 0512,0.00000216,0.00001021,0.00002712,-0.00001885,0.00000924,0.0000056 8,-0.00002587,0.00000396,0.00000616,0.00000670,-0.00004627,0.00000842, 0.00006522,-0.00000252,-0.00003435,0.00005774|||@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 13:40:04 2017.