Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10216. 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 07-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.c hk 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 -2.36089 0.47525 -0.16145 C -3.51401 0.05949 0.41429 C -4.495 1.00833 0.936 C -4.19427 2.43023 0.80347 C -2.94926 2.81218 0.14629 C -2.06909 1.88643 -0.30324 H -6.04855 -0.40295 1.308 H -1.62178 -0.23409 -0.5343 H -3.74258 -0.99966 0.52576 C -5.79054 0.64826 1.28819 C -5.12257 3.38044 1.14074 H -2.75188 3.8797 0.04166 H -1.13211 2.16784 -0.77854 S -6.65879 1.50139 0.11584 H -5.01314 4.41993 0.85427 H -5.94692 3.20742 1.82293 H -6.40613 1.22378 1.97173 O -6.21341 2.93436 0.05858 O -7.92983 1.01876 0.55211 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(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4611 estimate D2E/DX2 ! ! R5 R(2,9) 1.0893 estimate D2E/DX2 ! ! R6 R(3,4) 1.4594 estimate D2E/DX2 ! ! R7 R(3,10) 1.39 estimate D2E/DX2 ! ! R8 R(4,5) 1.4587 estimate D2E/DX2 ! ! R9 R(4,11) 1.3705 estimate D2E/DX2 ! ! R10 R(5,6) 1.3542 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0877 estimate D2E/DX2 ! ! R13 R(7,10) 1.0826 estimate D2E/DX2 ! ! R14 R(10,14) 1.69 estimate D2E/DX2 ! ! R15 R(10,17) 1.0851 estimate D2E/DX2 ! ! R16 R(11,15) 1.0838 estimate D2E/DX2 ! ! R17 R(11,16) 1.0839 estimate D2E/DX2 ! ! R18 R(11,18) 1.6 estimate D2E/DX2 ! ! R19 R(14,18) 1.5017 estimate D2E/DX2 ! ! R20 R(14,19) 1.4279 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8243 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.5295 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6461 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6094 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3785 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.0024 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.5124 estimate D2E/DX2 ! ! A8 A(2,3,10) 123.2317 estimate D2E/DX2 ! ! A9 A(4,3,10) 117.8696 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.1583 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.9028 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4923 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6885 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9992 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3092 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.1829 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.9394 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8776 estimate D2E/DX2 ! ! A19 A(3,10,7) 118.5743 estimate D2E/DX2 ! ! A20 A(3,10,14) 99.9219 estimate D2E/DX2 ! ! A21 A(3,10,17) 123.4348 estimate D2E/DX2 ! ! A22 A(7,10,14) 112.3601 estimate D2E/DX2 ! ! A23 A(7,10,17) 111.6099 estimate D2E/DX2 ! ! A24 A(14,10,17) 82.9796 estimate D2E/DX2 ! ! A25 A(4,11,15) 122.1093 estimate D2E/DX2 ! ! A26 A(4,11,16) 124.0099 estimate D2E/DX2 ! ! A27 A(4,11,18) 95.8569 estimate D2E/DX2 ! ! A28 A(15,11,16) 113.3444 estimate D2E/DX2 ! ! A29 A(15,11,18) 99.0596 estimate D2E/DX2 ! ! A30 A(16,11,18) 82.1056 estimate D2E/DX2 ! ! A31 A(10,14,18) 110.8418 estimate D2E/DX2 ! ! A32 A(10,14,19) 94.2867 estimate D2E/DX2 ! ! A33 A(18,14,19) 126.741 estimate D2E/DX2 ! ! A34 A(11,18,14) 116.2608 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.1537 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9857 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.8966 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0646 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2784 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6101 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.77 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3414 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.5741 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 166.8274 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.4549 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -14.2918 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8091 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 173.1775 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -166.1969 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 6.1714 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 8.6878 estimate D2E/DX2 ! ! D18 D(2,3,10,14) -113.6586 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 158.2435 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 174.8951 estimate D2E/DX2 ! ! D21 D(4,3,10,14) 52.5487 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -35.5492 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -1.6947 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 178.9449 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -174.0957 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 6.544 estimate D2E/DX2 ! ! D27 D(3,4,11,15) -166.3691 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 22.5959 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -61.8179 estimate D2E/DX2 ! ! D30 D(5,4,11,15) 5.8215 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -165.2135 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 110.3727 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 1.1711 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -178.9448 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.496 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.3881 estimate D2E/DX2 ! ! D37 D(3,10,14,18) -49.7689 estimate D2E/DX2 ! ! D38 D(3,10,14,19) 178.1321 estimate D2E/DX2 ! ! D39 D(7,10,14,18) -176.4238 estimate D2E/DX2 ! ! D40 D(7,10,14,19) 51.4772 estimate D2E/DX2 ! ! D41 D(17,10,14,18) 73.0535 estimate D2E/DX2 ! ! D42 D(17,10,14,19) -59.0455 estimate D2E/DX2 ! ! D43 D(4,11,18,14) 56.1845 estimate D2E/DX2 ! ! D44 D(15,11,18,14) -179.9371 estimate D2E/DX2 ! ! D45 D(16,11,18,14) -67.418 estimate D2E/DX2 ! ! D46 D(10,14,18,11) -3.9322 estimate D2E/DX2 ! ! D47 D(19,14,18,11) 108.6493 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360886 0.475246 -0.161448 2 6 0 -3.514008 0.059495 0.414293 3 6 0 -4.495003 1.008334 0.935997 4 6 0 -4.194275 2.430228 0.803468 5 6 0 -2.949261 2.812183 0.146290 6 6 0 -2.069091 1.886434 -0.303240 7 1 0 -6.048546 -0.402951 1.308001 8 1 0 -1.621777 -0.234085 -0.534302 9 1 0 -3.742576 -0.999660 0.525758 10 6 0 -5.790537 0.648263 1.288193 11 6 0 -5.122568 3.380440 1.140744 12 1 0 -2.751879 3.879697 0.041664 13 1 0 -1.132115 2.167843 -0.778541 14 16 0 -6.658787 1.501389 0.115838 15 1 0 -5.013137 4.419927 0.854265 16 1 0 -5.946925 3.207420 1.822925 17 1 0 -6.406128 1.223780 1.971727 18 8 0 -6.213414 2.934364 0.058584 19 8 0 -7.929834 1.018757 0.552110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458256 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862135 2.457015 1.354174 7 H 4.065630 2.726986 2.131574 3.423416 4.614350 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134635 1.089255 2.183228 3.470632 3.911968 10 C 3.727452 2.508572 1.390001 2.440986 3.749579 11 C 4.214587 3.760834 2.462244 1.370542 2.456648 12 H 3.432844 3.913264 3.476066 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 S 4.427393 3.472430 2.365951 2.722021 3.934424 15 H 4.860722 4.631882 3.451682 2.152212 2.710287 16 H 4.925666 4.220517 2.780413 2.171429 3.457355 17 H 4.634083 3.485042 2.184389 2.777164 4.219618 18 O 4.575768 3.959570 2.726240 2.210414 3.267616 19 O 5.640722 4.520917 3.456232 4.001229 5.309159 6 7 8 9 10 6 C 0.000000 7 H 4.865536 0.000000 8 H 2.179468 4.797800 0.000000 9 H 3.437634 2.507083 2.491510 0.000000 10 C 4.232598 1.082595 4.634500 2.736988 0.000000 11 C 3.693354 3.898648 5.303405 4.633342 2.816508 12 H 2.135007 5.550919 4.304889 5.002395 4.607542 13 H 1.087670 5.927389 2.463469 4.306829 5.318027 14 S 4.624845 2.328124 5.367124 3.863621 1.690000 15 H 4.052877 4.953595 5.923620 5.576214 3.875319 16 H 4.615537 3.648322 6.008942 4.923547 2.619099 17 H 4.942113 1.792945 5.594244 3.758859 1.085076 18 O 4.290045 3.567338 5.610144 4.669030 2.630023 19 O 5.986050 2.476261 6.522383 4.648422 2.292526 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591052 2.495359 0.000000 14 S 2.634622 4.574470 5.638100 0.000000 15 H 1.083780 2.462815 4.774963 3.430933 0.000000 16 H 1.083915 3.719296 5.570524 2.516235 1.811197 17 H 2.643717 4.912492 6.022495 1.893471 3.661216 18 O 1.600000 3.588337 5.206528 1.501683 2.068978 19 O 3.715478 5.937739 7.021397 1.427875 4.490699 16 17 18 19 16 H 0.000000 17 H 2.041528 0.000000 18 O 1.805125 2.573588 0.000000 19 O 3.215143 2.092613 2.619010 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 2.659753 -1.117407 -0.296348 2 6 0 1.459155 -1.558364 0.148778 3 6 0 0.406301 -0.631299 0.557277 4 6 0 0.689289 0.796848 0.456797 5 6 0 1.990935 1.206067 -0.059041 6 6 0 2.935120 0.299854 -0.407007 7 1 0 -1.148252 -2.075970 0.757027 8 1 0 3.450646 -1.810353 -0.584043 9 1 0 1.242419 -2.622287 0.235786 10 6 0 -0.912242 -1.019439 0.764383 11 6 0 -0.290807 1.726590 0.687836 12 1 0 2.175747 2.277671 -0.142718 13 1 0 3.912712 0.601764 -0.776048 14 16 0 -1.663435 -0.184063 -0.498137 15 1 0 -0.172648 2.768454 0.413726 16 1 0 -1.181731 1.535269 1.274797 17 1 0 -1.611936 -0.457913 1.374718 18 8 0 -1.245299 1.258199 -0.507805 19 8 0 -2.964329 -0.694289 -0.204582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2165339 0.8243565 0.6642281 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 349.2293481348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.591723452125E-01 A.U. after 23 cycles NFock= 22 Conv=0.37D-08 -V/T= 1.0017 ********************************************************************** 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 -- -1.24174 -1.12465 -1.08736 -1.02917 -1.00512 Alpha occ. eigenvalues -- -0.93281 -0.87832 -0.79742 -0.78099 -0.71216 Alpha occ. eigenvalues -- -0.66413 -0.63657 -0.61788 -0.60732 -0.56469 Alpha occ. eigenvalues -- -0.54937 -0.54057 -0.53617 -0.51724 -0.48936 Alpha occ. eigenvalues -- -0.48010 -0.46912 -0.46396 -0.44166 -0.42045 Alpha occ. eigenvalues -- -0.41416 -0.37051 -0.34380 -0.29697 Alpha virt. eigenvalues -- -0.02455 -0.00154 0.01642 0.03189 0.06545 Alpha virt. eigenvalues -- 0.08087 0.11145 0.12895 0.13120 0.15078 Alpha virt. eigenvalues -- 0.15677 0.16149 0.16502 0.17576 0.18552 Alpha virt. eigenvalues -- 0.18930 0.19696 0.19797 0.20493 0.21059 Alpha virt. eigenvalues -- 0.21458 0.21744 0.22045 0.27419 0.28364 Alpha virt. eigenvalues -- 0.29544 0.30126 0.32673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.089522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.209381 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138339 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.085799 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.193941 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.768577 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843435 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.644161 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.076173 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854986 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846666 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.704034 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849962 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.777369 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.574212 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.757003 Mulliken charges: 1 1 C -0.089522 2 C -0.209381 3 C 0.103862 4 C -0.138339 5 C -0.085799 6 C -0.193941 7 H 0.231423 8 H 0.145398 9 H 0.156565 10 C -0.644161 11 C -0.076173 12 H 0.145014 13 H 0.153334 14 S 1.295966 15 H 0.164301 16 H 0.150038 17 H 0.222631 18 O -0.574212 19 O -0.757003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055876 2 C -0.052816 3 C 0.103862 4 C -0.138339 5 C 0.059215 6 C -0.040607 10 C -0.190107 11 C 0.238166 14 S 1.295966 18 O -0.574212 19 O -0.757003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3877 Y= 0.9450 Z= 0.5971 Tot= 3.5674 N-N= 3.492293481348D+02 E-N=-6.255929500948D+02 KE=-3.471990077270D+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 0.017292756 0.022289022 -0.007662569 2 6 -0.030418586 0.008846292 0.021019510 3 6 0.106645053 0.032649424 -0.013368554 4 6 0.092963402 -0.081772633 -0.011727287 5 6 -0.025499396 0.004953597 0.018612016 6 6 0.005867052 -0.028324109 -0.003059060 7 1 -0.000671335 -0.016335558 0.008916569 8 1 -0.000413121 -0.000004061 -0.000243901 9 1 -0.000324527 -0.000034231 -0.000167693 10 6 0.022417973 -0.038368302 0.042838795 11 6 -0.084832369 0.043594916 -0.017715132 12 1 -0.000070301 -0.000111381 -0.000164541 13 1 -0.000057814 0.000089993 -0.000454716 14 16 -0.094148166 -0.011825073 -0.148433106 15 1 0.007767262 0.008591105 0.005964991 16 1 0.013030018 0.013315307 0.044233749 17 1 0.010355251 -0.006034962 0.066200885 18 8 0.017609714 0.048119312 -0.006351012 19 8 -0.057512865 0.000361341 0.001561055 ------------------------------------------------------------------- Cartesian Forces: Max 0.148433106 RMS 0.039698772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168819879 RMS 0.026872710 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01569 0.01672 0.01836 0.01952 0.02026 Eigenvalues --- 0.02042 0.02087 0.02169 0.02339 0.02391 Eigenvalues --- 0.03285 0.05274 0.05422 0.06008 0.06882 Eigenvalues --- 0.08181 0.09535 0.10472 0.10920 0.12102 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16233 Eigenvalues --- 0.19600 0.21998 0.22043 0.22611 0.22824 Eigenvalues --- 0.23860 0.24210 0.33394 0.34739 0.34794 Eigenvalues --- 0.34899 0.35083 0.35388 0.35414 0.35525 Eigenvalues --- 0.35541 0.35683 0.35831 0.36692 0.37930 Eigenvalues --- 0.44903 0.48603 0.51653 0.53257 0.71897 Eigenvalues --- 1.06538 RFO step: Lambda=-1.52668623D-01 EMin= 1.56893166D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.05001034 RMS(Int)= 0.00155602 Iteration 2 RMS(Cart)= 0.00152298 RMS(Int)= 0.00076487 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00076486 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.01365 0.00000 0.01192 0.01194 2.57112 R2 2.73632 -0.02093 0.00000 -0.02101 -0.02091 2.71541 R3 2.06011 -0.00019 0.00000 -0.00022 -0.00022 2.05988 R4 2.76108 -0.02466 0.00000 -0.02827 -0.02835 2.73273 R5 2.05839 0.00008 0.00000 0.00010 0.00010 2.05849 R6 2.75782 -0.03140 0.00000 -0.03958 -0.04024 2.71759 R7 2.62672 0.07846 0.00000 0.07175 0.07115 2.69787 R8 2.75656 -0.01963 0.00000 -0.02236 -0.02237 2.73419 R9 2.58995 0.09515 0.00000 0.08186 0.08195 2.67190 R10 2.55902 0.01393 0.00000 0.01231 0.01240 2.57141 R11 2.06101 -0.00011 0.00000 -0.00012 -0.00012 2.06089 R12 2.05540 0.00017 0.00000 0.00020 0.00020 2.05560 R13 2.04581 0.01619 0.00000 0.01841 0.01841 2.06422 R14 3.19364 0.16882 0.00000 0.18987 0.19031 3.38395 R15 2.05050 0.03263 0.00000 0.03732 0.03732 2.08782 R16 2.04805 0.00745 0.00000 0.00849 0.00849 2.05654 R17 2.04830 0.01580 0.00000 0.01803 0.01803 2.06633 R18 3.02356 0.03644 0.00000 0.05315 0.05310 3.07666 R19 2.83777 0.06682 0.00000 0.04410 0.04463 2.88240 R20 2.69829 0.05155 0.00000 0.02452 0.02452 2.72282 A1 2.10878 -0.00476 0.00000 -0.00534 -0.00541 2.10337 A2 2.12109 0.00220 0.00000 0.00234 0.00237 2.12346 A3 2.05331 0.00256 0.00000 0.00300 0.00303 2.05635 A4 2.12248 -0.00051 0.00000 -0.00209 -0.00233 2.12015 A5 2.11845 0.00045 0.00000 0.00143 0.00155 2.12001 A6 2.04208 0.00006 0.00000 0.00067 0.00078 2.04286 A7 2.05098 0.00693 0.00000 0.00962 0.01006 2.06103 A8 2.15080 -0.00634 0.00000 -0.00410 -0.00334 2.14746 A9 2.05721 -0.00049 0.00000 -0.00593 -0.00716 2.05006 A10 2.06225 0.00328 0.00000 0.00384 0.00380 2.06605 A11 2.11015 -0.00242 0.00000 -0.00963 -0.01020 2.09995 A12 2.10299 -0.00108 0.00000 0.00479 0.00536 2.10835 A13 2.12386 -0.00053 0.00000 -0.00160 -0.00171 2.12215 A14 2.04202 0.00030 0.00000 0.00087 0.00092 2.04294 A15 2.11724 0.00024 0.00000 0.00075 0.00081 2.11805 A16 2.09759 -0.00441 0.00000 -0.00447 -0.00446 2.09313 A17 2.05843 0.00225 0.00000 0.00232 0.00231 2.06074 A18 2.12717 0.00216 0.00000 0.00215 0.00214 2.12931 A19 2.06951 -0.00490 0.00000 -0.01314 -0.01445 2.05506 A20 1.74397 0.02019 0.00000 0.03945 0.03979 1.78376 A21 2.15434 -0.01253 0.00000 -0.03077 -0.03495 2.11939 A22 1.96105 -0.00872 0.00000 -0.00831 -0.00798 1.95307 A23 1.94796 -0.00405 0.00000 -0.01352 -0.01566 1.93230 A24 1.44827 0.02965 0.00000 0.08081 0.08213 1.53039 A25 2.13121 -0.00675 0.00000 -0.01450 -0.01586 2.11535 A26 2.16438 0.00437 0.00000 0.00817 0.00662 2.17100 A27 1.67302 0.01305 0.00000 0.02328 0.02311 1.69613 A28 1.97823 -0.00232 0.00000 -0.00637 -0.00775 1.97049 A29 1.72892 -0.00362 0.00000 0.00631 0.00699 1.73590 A30 1.43301 0.02299 0.00000 0.05864 0.05798 1.49100 A31 1.93455 -0.06449 0.00000 -0.08751 -0.08645 1.84810 A32 1.64561 0.05611 0.00000 0.08242 0.08154 1.72716 A33 2.21205 -0.00916 0.00000 -0.01870 -0.01702 2.19503 A34 2.02913 0.03091 0.00000 0.04069 0.04111 2.07024 D1 -0.02014 -0.00007 0.00000 -0.00141 -0.00147 -0.02161 D2 -3.14134 0.00024 0.00000 -0.00174 -0.00189 3.13995 D3 3.12233 0.00008 0.00000 0.00065 0.00067 3.12300 D4 0.00113 0.00039 0.00000 0.00031 0.00024 0.00137 D5 0.00486 -0.00027 0.00000 0.00021 0.00028 0.00514 D6 -3.13479 0.00032 0.00000 0.00225 0.00231 -3.13248 D7 -3.13758 -0.00042 0.00000 -0.00176 -0.00178 -3.13936 D8 0.00596 0.00017 0.00000 0.00027 0.00025 0.00621 D9 0.01002 0.00061 0.00000 0.00113 0.00109 0.01111 D10 2.91169 0.00117 0.00000 -0.00154 -0.00190 2.90979 D11 3.13208 0.00032 0.00000 0.00146 0.00151 3.13359 D12 -0.24944 0.00088 0.00000 -0.00121 -0.00149 -0.25093 D13 0.01412 -0.00065 0.00000 0.00046 0.00062 0.01475 D14 3.02252 -0.00253 0.00000 -0.00766 -0.00746 3.01505 D15 -2.90068 -0.00028 0.00000 0.00288 0.00308 -2.89760 D16 0.10771 -0.00215 0.00000 -0.00525 -0.00501 0.10270 D17 0.15163 0.01098 0.00000 0.03071 0.03016 0.18179 D18 -1.98372 0.00947 0.00000 0.01867 0.01833 -1.96538 D19 2.76187 -0.03764 0.00000 -0.10007 -0.09869 2.66318 D20 3.05250 0.01249 0.00000 0.03003 0.02940 3.08189 D21 0.91715 0.01098 0.00000 0.01799 0.01757 0.93472 D22 -0.62045 -0.03613 0.00000 -0.10075 -0.09945 -0.71990 D23 -0.02958 0.00034 0.00000 -0.00164 -0.00182 -0.03140 D24 3.12318 -0.00052 0.00000 -0.00318 -0.00328 3.11990 D25 -3.03854 0.00231 0.00000 0.00760 0.00755 -3.03100 D26 0.11421 0.00146 0.00000 0.00605 0.00609 0.12030 D27 -2.90369 -0.00972 0.00000 -0.01994 -0.01949 -2.92318 D28 0.39437 0.02952 0.00000 0.08614 0.08628 0.48065 D29 -1.07893 -0.00711 0.00000 -0.00048 -0.00009 -1.07902 D30 0.10160 -0.01131 0.00000 -0.02836 -0.02794 0.07367 D31 -2.88352 0.02793 0.00000 0.07772 0.07784 -2.80568 D32 1.92637 -0.00870 0.00000 -0.00891 -0.00853 1.91783 D33 0.02044 0.00002 0.00000 0.00122 0.00127 0.02171 D34 -3.12318 -0.00059 0.00000 -0.00090 -0.00084 -3.12401 D35 -3.13280 0.00091 0.00000 0.00283 0.00280 -3.13000 D36 0.00677 0.00030 0.00000 0.00071 0.00069 0.00746 D37 -0.86863 0.00119 0.00000 0.00376 0.00229 -0.86634 D38 3.10899 0.00791 0.00000 0.01651 0.01615 3.12514 D39 -3.07918 -0.00133 0.00000 -0.00146 -0.00186 -3.08103 D40 0.89845 0.00540 0.00000 0.01128 0.01200 0.91045 D41 1.27502 -0.00841 0.00000 -0.01842 -0.01758 1.25745 D42 -1.03054 -0.00169 0.00000 -0.00568 -0.00372 -1.03426 D43 0.98060 0.00374 0.00000 0.01068 0.01189 0.99249 D44 -3.14050 -0.00070 0.00000 0.00315 0.00335 -3.13715 D45 -1.17667 -0.00010 0.00000 0.00289 0.00274 -1.17392 D46 -0.06863 -0.00602 0.00000 -0.01149 -0.01165 -0.08028 D47 1.89629 0.00592 0.00000 0.00924 0.01073 1.90702 Item Value Threshold Converged? Maximum Force 0.168820 0.000450 NO RMS Force 0.026873 0.000300 NO Maximum Displacement 0.274301 0.001800 NO RMS Displacement 0.050218 0.001200 NO Predicted change in Energy=-7.253543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331395 0.476938 -0.163477 2 6 0 -3.490464 0.064866 0.417837 3 6 0 -4.456312 1.011339 0.930211 4 6 0 -4.166496 2.413624 0.797202 5 6 0 -2.935992 2.802438 0.142896 6 6 0 -2.045723 1.877689 -0.308607 7 1 0 -6.028400 -0.418797 1.338505 8 1 0 -1.593446 -0.233945 -0.535326 9 1 0 -3.723476 -0.992826 0.534383 10 6 0 -5.788127 0.645766 1.291905 11 6 0 -5.140407 3.379438 1.140479 12 1 0 -2.747795 3.871235 0.035159 13 1 0 -1.111269 2.162657 -0.786982 14 16 0 -6.763507 1.497180 0.054823 15 1 0 -5.020608 4.424599 0.861862 16 1 0 -5.929934 3.224263 1.880894 17 1 0 -6.351785 1.207488 2.058326 18 8 0 -6.260623 2.937165 0.044935 19 8 0 -8.074987 1.065980 0.467305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360577 0.000000 3 C 2.448880 1.446098 0.000000 4 C 2.835710 2.473378 1.438085 0.000000 5 C 2.422263 2.806659 2.477757 1.446871 0.000000 6 C 1.436932 2.429264 2.845377 2.451065 1.360733 7 H 4.089760 2.742750 2.164128 3.432536 4.622643 8 H 1.090043 2.143941 3.448845 3.925027 3.388516 9 H 2.141285 1.089307 2.170346 3.445176 3.895821 10 C 3.754415 2.526003 1.427653 2.449436 3.755813 11 C 4.244450 3.772388 2.473882 1.413909 2.487478 12 H 3.425507 3.896979 3.449515 2.172108 1.090574 13 H 2.172353 3.393064 3.932379 3.450658 2.145602 14 S 4.553258 3.591115 2.515053 2.852272 4.044914 15 H 4.885408 4.641742 3.460267 2.185797 2.737506 16 H 4.967568 4.251275 2.823543 2.222889 3.487444 17 H 4.651198 3.490550 2.214482 2.796548 4.228520 18 O 4.640580 4.007859 2.783533 2.285906 3.328801 19 O 5.808073 4.692817 3.648572 4.147442 5.434133 6 7 8 9 10 6 C 0.000000 7 H 4.883497 0.000000 8 H 2.171394 4.818114 0.000000 9 H 3.430064 2.507746 2.501440 0.000000 10 C 4.252629 1.092336 4.659185 2.742554 0.000000 11 C 3.732582 3.905680 5.333459 4.635918 2.813438 12 H 2.141333 5.555668 4.302380 4.986007 4.607241 13 H 1.087775 5.946409 2.457545 4.304266 5.338139 14 S 4.747036 2.420576 5.484030 3.958774 1.790710 15 H 4.087382 4.970042 5.949756 5.580169 3.879897 16 H 4.657711 3.684531 6.049995 4.946250 2.648710 17 H 4.959204 1.807629 5.607721 3.751238 1.104827 18 O 4.360374 3.604127 5.672316 4.703349 2.651168 19 O 6.132939 2.674336 6.686213 4.814440 2.467038 11 12 13 14 15 11 C 0.000000 12 H 2.681080 0.000000 13 H 4.629213 2.504670 0.000000 14 S 2.712194 4.665025 5.753198 0.000000 15 H 1.088274 2.480993 4.808118 3.501256 0.000000 16 H 1.093456 3.735146 5.609287 2.648055 1.818270 17 H 2.650895 4.917061 6.039133 2.065783 3.681489 18 O 1.628099 3.634906 5.273310 1.525302 2.101777 19 O 3.796974 6.036156 7.160259 1.440853 4.556888 16 17 18 19 16 H 0.000000 17 H 2.068048 0.000000 18 O 1.887465 2.655906 0.000000 19 O 3.355245 2.349638 2.640388 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 2.712534 -1.102638 -0.320522 2 6 0 1.516540 -1.544717 0.154172 3 6 0 0.482593 -0.623662 0.571080 4 6 0 0.745493 0.785669 0.458130 5 6 0 2.019921 1.206263 -0.082582 6 6 0 2.972463 0.305016 -0.445914 7 1 0 -1.081212 -2.095138 0.840757 8 1 0 3.500382 -1.794055 -0.619575 9 1 0 1.302407 -2.608075 0.254199 10 6 0 -0.866455 -1.024534 0.811012 11 6 0 -0.281484 1.725407 0.705819 12 1 0 2.188336 2.279521 -0.178000 13 1 0 3.938852 0.614169 -0.838050 14 16 0 -1.746789 -0.203219 -0.514543 15 1 0 -0.164834 2.772736 0.434092 16 1 0 -1.131154 1.550622 1.371519 17 1 0 -1.512999 -0.476460 1.519699 18 8 0 -1.284111 1.249929 -0.485551 19 8 0 -3.078488 -0.669009 -0.221842 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2011178 0.7793698 0.6387132 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 345.6435024514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000349 -0.005236 -0.001444 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.592561940761E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-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 0.013861501 0.016240182 -0.005873657 2 6 -0.024018909 0.003641450 0.017618301 3 6 0.046849997 0.021168962 -0.010560718 4 6 0.051090870 -0.042281041 -0.004106233 5 6 -0.020868941 0.006871011 0.016085425 6 6 0.005060288 -0.021061669 -0.002429206 7 1 0.000682072 -0.004934494 0.004667977 8 1 -0.000736470 -0.000614508 -0.000044821 9 1 0.000357050 -0.000484522 -0.000703751 10 6 0.003533343 -0.008419793 0.015770035 11 6 -0.069227813 0.010805192 -0.031471128 12 1 0.000635650 -0.000063044 -0.000551650 13 1 -0.000251323 0.000856402 -0.000325316 14 16 -0.051565125 -0.027330474 -0.081548832 15 1 0.006110346 0.003226954 0.003774805 16 1 0.016819862 0.007723724 0.028150750 17 1 0.014734251 -0.010246681 0.034170718 18 8 0.029484609 0.042166875 0.011377889 19 8 -0.022551261 0.002735473 0.005999412 ------------------------------------------------------------------- Cartesian Forces: Max 0.081548832 RMS 0.023742195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076676623 RMS 0.013460609 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.51D-02 DEPred=-7.25D-02 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0743D+00 Trust test= 8.97D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01570 0.01670 0.01832 0.01919 0.02026 Eigenvalues --- 0.02042 0.02087 0.02158 0.02325 0.02390 Eigenvalues --- 0.03261 0.05531 0.05746 0.06441 0.07126 Eigenvalues --- 0.08395 0.09645 0.10530 0.10858 0.12078 Eigenvalues --- 0.15974 0.15997 0.16000 0.16000 0.16020 Eigenvalues --- 0.20418 0.21997 0.22150 0.22667 0.22936 Eigenvalues --- 0.23528 0.24379 0.32862 0.34739 0.34794 Eigenvalues --- 0.34899 0.35083 0.35392 0.35401 0.35527 Eigenvalues --- 0.35542 0.35670 0.36510 0.37601 0.41258 Eigenvalues --- 0.45691 0.51605 0.52174 0.55392 0.70055 Eigenvalues --- 1.06576 RFO step: Lambda=-5.50950127D-02 EMin= 1.56959008D-02 Quartic linear search produced a step of 1.55867. Iteration 1 RMS(Cart)= 0.07148625 RMS(Int)= 0.03760809 Iteration 2 RMS(Cart)= 0.03801380 RMS(Int)= 0.01022121 Iteration 3 RMS(Cart)= 0.00260123 RMS(Int)= 0.00984584 Iteration 4 RMS(Cart)= 0.00004633 RMS(Int)= 0.00984579 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00984579 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00984579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57112 0.01158 0.01861 0.01919 0.03808 2.60919 R2 2.71541 -0.01319 -0.03260 -0.01088 -0.04261 2.67280 R3 2.05988 -0.00008 -0.00035 0.00009 -0.00026 2.05962 R4 2.73273 -0.01721 -0.04420 -0.02949 -0.07426 2.65847 R5 2.05849 0.00032 0.00015 0.00167 0.00182 2.06031 R6 2.71759 -0.02087 -0.06272 -0.03628 -0.09929 2.61829 R7 2.69787 0.02975 0.11090 -0.05283 0.05736 2.75523 R8 2.73419 -0.01603 -0.03487 -0.03674 -0.07190 2.66229 R9 2.67190 0.04203 0.12773 -0.03339 0.09586 2.76776 R10 2.57141 0.01138 0.01932 0.01792 0.03783 2.60925 R11 2.06089 0.00010 -0.00019 0.00094 0.00075 2.06164 R12 2.05560 0.00015 0.00031 0.00039 0.00070 2.05630 R13 2.06422 0.00486 0.02869 -0.01931 0.00938 2.07360 R14 3.38395 0.07668 0.29664 -0.04563 0.25406 3.63801 R15 2.08782 0.01098 0.05817 -0.03204 0.02614 2.11396 R16 2.05654 0.00281 0.01324 -0.00552 0.00772 2.06426 R17 2.06633 0.00582 0.02810 -0.01249 0.01561 2.08194 R18 3.07666 -0.00090 0.08276 -0.15119 -0.07205 3.00461 R19 2.88240 0.04713 0.06957 0.03423 0.10249 2.98489 R20 2.72282 0.02143 0.03823 -0.01560 0.02262 2.74544 A1 2.10337 -0.00302 -0.00843 -0.00080 -0.00942 2.09396 A2 2.12346 0.00060 0.00370 -0.00902 -0.00526 2.11820 A3 2.05635 0.00242 0.00473 0.00980 0.01460 2.07094 A4 2.12015 -0.00170 -0.00363 -0.01588 -0.02111 2.09904 A5 2.12001 0.00008 0.00242 -0.00170 0.00152 2.12153 A6 2.04286 0.00162 0.00122 0.01764 0.01966 2.06252 A7 2.06103 0.00497 0.01568 0.01378 0.03181 2.09285 A8 2.14746 -0.00643 -0.00520 -0.01290 -0.01429 2.13317 A9 2.05006 0.00169 -0.01115 0.00400 -0.01320 2.03686 A10 2.06605 0.00428 0.00592 0.01783 0.02403 2.09008 A11 2.09995 -0.00271 -0.01590 -0.02304 -0.04407 2.05588 A12 2.10835 -0.00169 0.00835 0.00336 0.01647 2.12482 A13 2.12215 -0.00183 -0.00267 -0.01615 -0.01988 2.10228 A14 2.04294 0.00175 0.00144 0.01745 0.01940 2.06234 A15 2.11805 0.00008 0.00125 -0.00125 0.00052 2.11856 A16 2.09313 -0.00270 -0.00695 0.00116 -0.00564 2.08749 A17 2.06074 0.00222 0.00361 0.00905 0.01257 2.07331 A18 2.12931 0.00048 0.00334 -0.01023 -0.00698 2.12233 A19 2.05506 -0.00229 -0.02252 -0.01200 -0.04639 2.00867 A20 1.78376 0.00888 0.06202 0.02162 0.08750 1.87126 A21 2.11939 -0.01125 -0.05448 -0.08782 -0.18455 1.93484 A22 1.95307 -0.00407 -0.01244 0.01424 0.00029 1.95336 A23 1.93230 -0.00314 -0.02440 -0.03169 -0.09058 1.84172 A24 1.53039 0.02151 0.12801 0.17535 0.31784 1.84823 A25 2.11535 -0.00397 -0.02472 -0.01621 -0.06185 2.05350 A26 2.17100 -0.00267 0.01032 -0.06351 -0.08949 2.08151 A27 1.69613 0.00780 0.03602 0.05145 0.08815 1.78428 A28 1.97049 0.00087 -0.01208 0.01794 -0.02915 1.94133 A29 1.73590 -0.00183 0.01089 0.03303 0.04691 1.78282 A30 1.49100 0.01748 0.09038 0.16635 0.26097 1.75197 A31 1.84810 -0.03399 -0.13475 -0.03656 -0.16712 1.68098 A32 1.72716 0.02065 0.12710 -0.08435 0.03044 1.75759 A33 2.19503 -0.00344 -0.02653 -0.03504 -0.06013 2.13490 A34 2.07024 0.01517 0.06408 0.01231 0.07835 2.14859 D1 -0.02161 0.00008 -0.00230 -0.00034 -0.00235 -0.02396 D2 3.13995 0.00025 -0.00295 -0.00411 -0.00733 3.13261 D3 3.12300 0.00019 0.00104 0.00703 0.00841 3.13141 D4 0.00137 0.00036 0.00038 0.00327 0.00342 0.00479 D5 0.00514 -0.00013 0.00043 0.00334 0.00421 0.00934 D6 -3.13248 0.00024 0.00359 0.00809 0.01168 -3.12081 D7 -3.13936 -0.00024 -0.00278 -0.00379 -0.00629 3.13753 D8 0.00621 0.00013 0.00038 0.00096 0.00118 0.00738 D9 0.01111 0.00022 0.00170 -0.00438 -0.00396 0.00716 D10 2.90979 0.00160 -0.00296 0.02000 0.01662 2.92640 D11 3.13359 0.00004 0.00235 -0.00097 0.00068 3.13427 D12 -0.25093 0.00142 -0.00232 0.02341 0.02126 -0.22967 D13 0.01475 -0.00028 0.00097 0.00661 0.00927 0.02401 D14 3.01505 -0.00136 -0.01163 -0.00771 -0.01509 2.99996 D15 -2.89760 -0.00041 0.00480 -0.01391 -0.00960 -2.90720 D16 0.10270 -0.00149 -0.00781 -0.02823 -0.03396 0.06875 D17 0.18179 0.00503 0.04701 0.01285 0.04870 0.23050 D18 -1.96538 0.00479 0.02858 -0.01478 0.01053 -1.95485 D19 2.66318 -0.02366 -0.15382 -0.21569 -0.34449 2.31869 D20 3.08189 0.00684 0.04582 0.03839 0.07456 -3.12673 D21 0.93472 0.00660 0.02739 0.01076 0.03639 0.97111 D22 -0.71990 -0.02184 -0.15501 -0.19015 -0.31864 -1.03854 D23 -0.03140 0.00024 -0.00283 -0.00376 -0.00735 -0.03875 D24 3.11990 -0.00039 -0.00511 -0.00949 -0.01486 3.10504 D25 -3.03100 0.00141 0.01176 0.01285 0.02303 -3.00797 D26 0.12030 0.00078 0.00948 0.00712 0.01552 0.13582 D27 -2.92318 -0.00665 -0.03038 -0.04545 -0.06736 -2.99054 D28 0.48065 0.02143 0.13448 0.25389 0.37442 0.85507 D29 -1.07902 -0.00487 -0.00014 0.02372 0.02401 -1.05500 D30 0.07367 -0.00727 -0.04354 -0.05902 -0.09175 -0.01808 D31 -2.80568 0.02081 0.12132 0.24032 0.35002 -2.45566 D32 1.91783 -0.00549 -0.01330 0.01015 -0.00038 1.91745 D33 0.02171 -0.00012 0.00198 -0.00139 0.00027 0.02198 D34 -3.12401 -0.00051 -0.00131 -0.00628 -0.00737 -3.13139 D35 -3.13000 0.00055 0.00436 0.00469 0.00812 -3.12188 D36 0.00746 0.00016 0.00107 -0.00021 0.00048 0.00794 D37 -0.86634 -0.00192 0.00357 -0.01564 -0.01595 -0.88229 D38 3.12514 0.00694 0.02517 0.08466 0.10045 -3.05759 D39 -3.08103 -0.00271 -0.00289 -0.02353 -0.01953 -3.10057 D40 0.91045 0.00615 0.01870 0.07677 0.09687 1.00732 D41 1.25745 -0.00778 -0.02740 -0.06376 -0.07306 1.18438 D42 -1.03426 0.00108 -0.00580 0.03654 0.04334 -0.99092 D43 0.99249 0.00065 0.01853 -0.02462 0.00185 0.99434 D44 -3.13715 -0.00178 0.00522 -0.01844 -0.01935 3.12669 D45 -1.17392 0.00171 0.00427 0.02367 0.01727 -1.15666 D46 -0.08028 -0.00027 -0.01816 0.02838 0.00510 -0.07519 D47 1.90702 -0.00491 0.01673 -0.14384 -0.11604 1.79098 Item Value Threshold Converged? Maximum Force 0.076677 0.000450 NO RMS Force 0.013461 0.000300 NO Maximum Displacement 0.493050 0.001800 NO RMS Displacement 0.099838 0.001200 NO Predicted change in Energy=-3.327997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301369 0.487029 -0.132223 2 6 0 -3.497903 0.081731 0.424950 3 6 0 -4.428898 1.035013 0.876157 4 6 0 -4.148591 2.386362 0.753642 5 6 0 -2.943922 2.798646 0.150667 6 6 0 -2.020562 1.865623 -0.277532 7 1 0 -5.988221 -0.396760 1.329080 8 1 0 -1.563310 -0.236096 -0.478992 9 1 0 -3.744419 -0.973884 0.541571 10 6 0 -5.799170 0.679075 1.224649 11 6 0 -5.217672 3.336833 1.068010 12 1 0 -2.765286 3.868784 0.036165 13 1 0 -1.080192 2.163341 -0.737020 14 16 0 -6.949726 1.486573 -0.090793 15 1 0 -5.044911 4.389808 0.834238 16 1 0 -5.778942 3.224027 2.009302 17 1 0 -6.090874 1.130905 2.205546 18 8 0 -6.341250 2.940346 0.015216 19 8 0 -8.255526 1.149740 0.449697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380726 0.000000 3 C 2.417333 1.406800 0.000000 4 C 2.793645 2.417180 1.385542 0.000000 5 C 2.415880 2.786352 2.417000 1.408824 0.000000 6 C 1.414386 2.420390 2.796604 2.421362 1.380753 7 H 4.063173 2.692227 2.164857 3.385430 4.568045 8 H 1.089904 2.158884 3.415223 3.883344 3.392966 9 H 2.161170 1.090271 2.148517 3.391103 3.876284 10 C 3.756674 2.508419 1.458007 2.420968 3.714628 11 C 4.250502 3.737221 2.440767 1.464635 2.510200 12 H 3.417578 3.876810 3.391674 2.150786 1.090971 13 H 2.160342 3.395380 3.884495 3.418609 2.159882 14 S 4.754790 3.762267 2.737420 3.060890 4.222121 15 H 4.867521 4.595681 3.411140 2.196288 2.722724 16 H 4.916380 4.193725 2.810412 2.221802 3.416549 17 H 4.498898 3.315838 2.130407 2.730688 4.111836 18 O 4.728757 4.052676 2.833479 2.379059 3.402979 19 O 6.019120 4.876088 3.852027 4.299829 5.569690 6 7 8 9 10 6 C 0.000000 7 H 4.841683 0.000000 8 H 2.160299 4.782759 0.000000 9 H 3.421317 2.447017 2.518555 0.000000 10 C 4.235838 1.097300 4.656442 2.724128 0.000000 11 C 3.767818 3.821207 5.339794 4.585836 2.725133 12 H 2.160017 5.500347 4.308152 4.966444 4.559736 13 H 1.088146 5.908608 2.461154 4.309882 5.321649 14 S 4.947242 2.547053 5.668489 4.089954 1.925154 15 H 4.093193 4.903666 5.936760 5.526855 3.806687 16 H 4.604377 3.690068 5.994632 4.890396 2.663244 17 H 4.824201 1.764225 5.438223 3.564379 1.118659 18 O 4.461958 3.603769 5.758710 4.726709 2.621054 19 O 6.317921 2.881953 6.897012 4.986814 2.618351 11 12 13 14 15 11 C 0.000000 12 H 2.713278 0.000000 13 H 4.664114 2.519106 0.000000 14 S 2.786808 4.816699 5.943657 0.000000 15 H 1.092361 2.470846 4.810926 3.593435 0.000000 16 H 1.101716 3.659386 5.544870 2.966459 1.810696 17 H 2.631081 4.823042 5.901826 2.477357 3.687136 18 O 1.589970 3.694584 5.371064 1.579537 2.110031 19 O 3.793975 6.140598 7.343099 1.452825 4.577550 16 17 18 19 16 H 0.000000 17 H 2.125317 0.000000 18 O 2.091182 2.852071 0.000000 19 O 3.587269 2.787307 2.656971 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 2.786832 -1.074864 -0.335375 2 6 0 1.573245 -1.521255 0.148719 3 6 0 0.584826 -0.600700 0.542028 4 6 0 0.825972 0.759540 0.435627 5 6 0 2.050207 1.213246 -0.093698 6 6 0 3.028929 0.312651 -0.464521 7 1 0 -0.949507 -2.085158 0.900929 8 1 0 3.568646 -1.772077 -0.636292 9 1 0 1.356122 -2.584777 0.251048 10 6 0 -0.791134 -1.003393 0.807275 11 6 0 -0.291829 1.672770 0.683999 12 1 0 2.198992 2.288976 -0.198031 13 1 0 3.984714 0.642704 -0.866519 14 16 0 -1.886782 -0.233756 -0.575994 15 1 0 -0.141107 2.731299 0.460273 16 1 0 -0.904847 1.539783 1.589703 17 1 0 -1.156808 -0.562969 1.768373 18 8 0 -1.335558 1.239701 -0.434520 19 8 0 -3.210688 -0.615409 -0.115217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448413 0.7270418 0.6089419 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7512950949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.001046 -0.008873 -0.001925 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549315163718E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-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 0.006098129 0.003921438 -0.001917254 2 6 0.001787316 -0.010213732 0.004545960 3 6 -0.006382005 -0.014174934 -0.010399539 4 6 0.011700478 0.015716963 -0.002505229 5 6 0.002200040 0.009140333 0.003827669 6 6 0.003410053 -0.006622795 -0.001060360 7 1 -0.002910115 0.001008250 -0.003253506 8 1 -0.001048879 -0.000899415 0.000382360 9 1 0.001862124 -0.000508020 -0.001664036 10 6 -0.011228827 -0.001604874 0.008122730 11 6 -0.047905870 -0.005297893 -0.026787055 12 1 0.002019853 -0.000431059 -0.001087647 13 1 -0.000499701 0.001429491 0.000072784 14 16 0.004283631 -0.031514840 0.009480912 15 1 -0.000279401 0.000801730 -0.002322345 16 1 0.007162920 0.001034477 0.002489075 17 1 -0.002424351 -0.005185120 -0.004208084 18 8 0.035340925 0.038986101 0.024359636 19 8 -0.003186319 0.004413901 0.001923929 ------------------------------------------------------------------- Cartesian Forces: Max 0.047905870 RMS 0.012543176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038844733 RMS 0.006580996 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.90D-02 DEPred=-3.33D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-01 DXNew= 8.4853D-01 2.9386D+00 Trust test= 1.47D+00 RLast= 9.80D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01567 0.01654 0.01788 0.01854 0.02016 Eigenvalues --- 0.02020 0.02080 0.02134 0.02303 0.02378 Eigenvalues --- 0.02932 0.05587 0.06100 0.07639 0.07784 Eigenvalues --- 0.08829 0.09491 0.10950 0.11037 0.11591 Eigenvalues --- 0.14400 0.15973 0.15998 0.15999 0.16001 Eigenvalues --- 0.19941 0.21159 0.21997 0.22642 0.22981 Eigenvalues --- 0.23129 0.24420 0.34739 0.34794 0.34898 Eigenvalues --- 0.35083 0.35233 0.35382 0.35457 0.35521 Eigenvalues --- 0.35572 0.35741 0.36539 0.38294 0.42116 Eigenvalues --- 0.45681 0.48127 0.51519 0.54218 0.70172 Eigenvalues --- 1.06479 RFO step: Lambda=-1.61636615D-02 EMin= 1.56706019D-02 Quartic linear search produced a step of 0.03580. Iteration 1 RMS(Cart)= 0.05777694 RMS(Int)= 0.00176413 Iteration 2 RMS(Cart)= 0.00192450 RMS(Int)= 0.00075254 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00075254 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60919 0.00625 0.00136 0.01425 0.01566 2.62486 R2 2.67280 0.00095 -0.00153 -0.00419 -0.00573 2.66707 R3 2.05962 -0.00024 -0.00001 -0.00069 -0.00070 2.05892 R4 2.65847 0.00995 -0.00266 0.01874 0.01615 2.67461 R5 2.06031 -0.00011 0.00007 -0.00018 -0.00012 2.06020 R6 2.61829 0.02679 -0.00355 0.06261 0.05927 2.67756 R7 2.75523 0.01155 0.00205 0.03720 0.03969 2.79493 R8 2.66229 0.00603 -0.00257 0.00948 0.00685 2.66914 R9 2.76776 0.01427 0.00343 0.04328 0.04645 2.81421 R10 2.60925 0.00634 0.00135 0.01461 0.01589 2.62513 R11 2.06164 0.00002 0.00003 0.00008 0.00011 2.06175 R12 2.05630 -0.00007 0.00003 -0.00013 -0.00010 2.05619 R13 2.07360 -0.00080 0.00034 0.00087 0.00121 2.07481 R14 3.63801 -0.01243 0.00909 0.01044 0.01970 3.65772 R15 2.11396 -0.00515 0.00094 -0.00744 -0.00651 2.10745 R16 2.06426 0.00123 0.00028 0.00488 0.00516 2.06942 R17 2.08194 -0.00163 0.00056 -0.00109 -0.00053 2.08141 R18 3.00461 -0.03884 -0.00258 -0.15595 -0.15881 2.84579 R19 2.98489 0.02838 0.00367 0.04580 0.04921 3.03410 R20 2.74544 0.00256 0.00081 0.00629 0.00710 2.75254 A1 2.09396 0.00347 -0.00034 0.00955 0.00926 2.10321 A2 2.11820 -0.00319 -0.00019 -0.01356 -0.01377 2.10444 A3 2.07094 -0.00028 0.00052 0.00401 0.00451 2.07546 A4 2.09904 -0.00120 -0.00076 -0.00669 -0.00731 2.09172 A5 2.12153 -0.00194 0.00005 -0.01142 -0.01144 2.11009 A6 2.06252 0.00313 0.00070 0.01805 0.01868 2.08120 A7 2.09285 -0.00352 0.00114 -0.00540 -0.00462 2.08823 A8 2.13317 0.00535 -0.00051 0.01355 0.01252 2.14569 A9 2.03686 -0.00146 -0.00047 0.00268 0.00158 2.03844 A10 2.09008 -0.00132 0.00086 -0.00274 -0.00152 2.08856 A11 2.05588 -0.00003 -0.00158 -0.00031 -0.00268 2.05320 A12 2.12482 0.00126 0.00059 0.00468 0.00566 2.13048 A13 2.10228 -0.00117 -0.00071 -0.00600 -0.00682 2.09545 A14 2.06234 0.00299 0.00069 0.01713 0.01787 2.08022 A15 2.11856 -0.00182 0.00002 -0.01112 -0.01105 2.10752 A16 2.08749 0.00376 -0.00020 0.01145 0.01116 2.09865 A17 2.07331 -0.00033 0.00045 0.00355 0.00404 2.07735 A18 2.12233 -0.00343 -0.00025 -0.01503 -0.01525 2.10708 A19 2.00867 0.00419 -0.00166 0.02302 0.02097 2.02965 A20 1.87126 -0.00533 0.00313 -0.01084 -0.00760 1.86366 A21 1.93484 0.00357 -0.00661 0.00361 -0.00412 1.93072 A22 1.95336 0.00163 0.00001 -0.01130 -0.01131 1.94205 A23 1.84172 -0.00144 -0.00324 -0.01967 -0.02388 1.81785 A24 1.84823 -0.00294 0.01138 0.01524 0.02718 1.87540 A25 2.05350 -0.00055 -0.00221 -0.01633 -0.02020 2.03330 A26 2.08151 -0.00348 -0.00320 -0.03679 -0.04389 2.03762 A27 1.78428 0.00199 0.00316 0.03610 0.03932 1.82360 A28 1.94133 0.00110 -0.00104 -0.00730 -0.01188 1.92945 A29 1.78282 -0.00169 0.00168 -0.00347 -0.00124 1.78157 A30 1.75197 0.00412 0.00934 0.05837 0.06878 1.82075 A31 1.68098 0.00816 -0.00598 0.02688 0.02087 1.70185 A32 1.75759 0.00042 0.00109 0.02688 0.02861 1.78620 A33 2.13490 -0.00539 -0.00215 -0.03412 -0.03681 2.09809 A34 2.14859 -0.00124 0.00280 0.00393 0.00604 2.15463 D1 -0.02396 -0.00010 -0.00008 0.00025 0.00017 -0.02379 D2 3.13261 0.00048 -0.00026 0.00523 0.00496 3.13757 D3 3.13141 -0.00023 0.00030 -0.00036 -0.00008 3.13133 D4 0.00479 0.00034 0.00012 0.00462 0.00472 0.00951 D5 0.00934 -0.00036 0.00015 -0.00283 -0.00273 0.00661 D6 -3.12081 0.00009 0.00042 0.00086 0.00125 -3.11956 D7 3.13753 -0.00025 -0.00023 -0.00238 -0.00264 3.13489 D8 0.00738 0.00020 0.00004 0.00131 0.00134 0.00873 D9 0.00716 0.00077 -0.00014 0.00560 0.00545 0.01261 D10 2.92640 0.00254 0.00059 0.06439 0.06509 2.99149 D11 3.13427 0.00018 0.00002 0.00054 0.00049 3.13476 D12 -0.22967 0.00195 0.00076 0.05933 0.06013 -0.16954 D13 0.02401 -0.00102 0.00033 -0.00882 -0.00853 0.01548 D14 2.99996 -0.00147 -0.00054 0.00242 0.00196 3.00192 D15 -2.90720 -0.00357 -0.00034 -0.06589 -0.06601 -2.97321 D16 0.06875 -0.00402 -0.00122 -0.05465 -0.05553 0.01322 D17 0.23050 -0.00562 0.00174 -0.09190 -0.09065 0.13985 D18 -1.95485 -0.00651 0.00038 -0.08483 -0.08455 -2.03940 D19 2.31869 -0.00185 -0.01233 -0.09871 -0.11043 2.20826 D20 -3.12673 -0.00419 0.00267 -0.03592 -0.03339 3.12306 D21 0.97111 -0.00508 0.00130 -0.02885 -0.02730 0.94381 D22 -1.03854 -0.00042 -0.01141 -0.04273 -0.05317 -1.09171 D23 -0.03875 0.00056 -0.00026 0.00628 0.00606 -0.03269 D24 3.10504 0.00011 -0.00053 0.00359 0.00305 3.10809 D25 -3.00797 0.00117 0.00082 -0.00489 -0.00406 -3.01202 D26 0.13582 0.00072 0.00056 -0.00758 -0.00707 0.12875 D27 -2.99054 0.00130 -0.00241 0.02230 0.02099 -2.96955 D28 0.85507 0.00519 0.01340 0.11418 0.12561 0.98068 D29 -1.05500 0.00031 0.00086 0.03429 0.03553 -1.01948 D30 -0.01808 0.00058 -0.00328 0.03302 0.03100 0.01291 D31 -2.45566 0.00446 0.01253 0.12490 0.13562 -2.32004 D32 1.91745 -0.00042 -0.00001 0.04501 0.04554 1.96299 D33 0.02198 0.00024 0.00001 -0.00012 -0.00015 0.02183 D34 -3.13139 -0.00020 -0.00026 -0.00378 -0.00406 -3.13545 D35 -3.12188 0.00071 0.00029 0.00270 0.00295 -3.11893 D36 0.00794 0.00027 0.00002 -0.00097 -0.00097 0.00697 D37 -0.88229 0.00069 -0.00057 0.04180 0.04125 -0.84104 D38 -3.05759 0.00375 0.00360 0.06233 0.06531 -2.99228 D39 -3.10057 -0.00187 -0.00070 0.02814 0.02783 -3.07274 D40 1.00732 0.00119 0.00347 0.04866 0.05189 1.05921 D41 1.18438 0.00072 -0.00262 0.04837 0.04650 1.23088 D42 -0.99092 0.00377 0.00155 0.06889 0.07056 -0.92036 D43 0.99434 0.00051 0.00007 0.01269 0.01314 1.00748 D44 3.12669 0.00002 -0.00069 0.00755 0.00612 3.13280 D45 -1.15666 0.00201 0.00062 0.01743 0.01614 -1.14052 D46 -0.07519 -0.00127 0.00018 -0.03643 -0.03719 -0.11237 D47 1.79098 0.00325 -0.00415 0.00461 -0.00025 1.79073 Item Value Threshold Converged? Maximum Force 0.038845 0.000450 NO RMS Force 0.006581 0.000300 NO Maximum Displacement 0.199107 0.001800 NO RMS Displacement 0.057649 0.001200 NO Predicted change in Energy=-9.214022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.267604 0.490852 -0.117174 2 6 0 -3.481217 0.058991 0.402444 3 6 0 -4.440892 1.006646 0.831602 4 6 0 -4.160990 2.390559 0.713037 5 6 0 -2.935201 2.810191 0.150576 6 6 0 -1.994021 1.869268 -0.247689 7 1 0 -6.031409 -0.438682 1.292807 8 1 0 -1.516530 -0.228386 -0.442238 9 1 0 -3.700767 -1.004171 0.502647 10 6 0 -5.818774 0.636073 1.220953 11 6 0 -5.265078 3.346233 1.005334 12 1 0 -2.740976 3.877444 0.033978 13 1 0 -1.043895 2.180563 -0.676988 14 16 0 -7.007297 1.504538 -0.035891 15 1 0 -5.083624 4.395480 0.749638 16 1 0 -5.740739 3.266287 1.995544 17 1 0 -6.059537 1.030175 2.236051 18 8 0 -6.355224 2.969931 0.036932 19 8 0 -8.316972 1.255103 0.550768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389015 0.000000 3 C 2.426808 1.415345 0.000000 4 C 2.807677 2.448422 1.416905 0.000000 5 C 2.428314 2.816145 2.446156 1.412449 0.000000 6 C 1.411352 2.431364 2.810011 2.427034 1.389162 7 H 4.125325 2.746617 2.198051 3.440815 4.631023 8 H 1.089533 2.157792 3.420506 3.897012 3.405437 9 H 2.161765 1.090210 2.167806 3.432239 3.906329 10 C 3.797694 2.543059 1.479012 2.466668 3.766629 11 C 4.289298 3.788350 2.486591 1.489215 2.538953 12 H 3.422855 3.906956 3.430364 2.165268 1.091030 13 H 2.160088 3.406873 3.897886 3.419437 2.158317 14 S 4.847561 3.836011 2.754428 3.073661 4.280358 15 H 4.891570 4.636096 3.450220 2.207329 2.736373 16 H 4.922325 4.234401 2.854880 2.215249 3.388654 17 H 4.495252 3.309539 2.143138 2.788314 4.156819 18 O 4.783118 4.106956 2.854936 2.368006 3.425638 19 O 6.133929 4.983695 3.894175 4.311355 5.616219 6 7 8 9 10 6 C 0.000000 7 H 4.899007 0.000000 8 H 2.160092 4.841357 0.000000 9 H 3.425294 2.525080 2.503106 0.000000 10 C 4.278600 1.097941 4.692845 2.773503 0.000000 11 C 3.801487 3.872401 5.378194 4.650353 2.774534 12 H 2.161029 5.571404 4.310903 4.997101 4.624742 13 H 1.088091 5.967901 2.466075 4.311965 5.365361 14 S 5.030986 2.548313 5.772058 4.185306 1.935582 15 H 4.113642 4.956052 5.960274 5.579385 3.859499 16 H 4.584938 3.782211 5.999955 4.962564 2.743011 17 H 4.837506 1.745864 5.421819 3.564695 1.115216 18 O 4.506946 3.647015 5.819948 4.801721 2.671438 19 O 6.402690 2.939954 7.030847 5.139649 2.659575 11 12 13 14 15 11 C 0.000000 12 H 2.756231 0.000000 13 H 4.691203 2.502990 0.000000 14 S 2.740679 4.882321 6.035742 0.000000 15 H 1.095092 2.503703 4.822917 3.560214 0.000000 16 H 1.101435 3.635909 5.511948 2.972315 1.805314 17 H 2.740429 4.895805 5.913193 2.506988 3.806193 18 O 1.505929 3.726443 5.416918 1.605578 2.038898 19 O 3.727400 6.183484 7.433809 1.456584 4.511769 16 17 18 19 16 H 0.000000 17 H 2.271491 0.000000 18 O 2.074024 2.947237 0.000000 19 O 3.573403 2.826090 2.655771 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 2.854039 -1.034135 -0.324755 2 6 0 1.628801 -1.533851 0.097665 3 6 0 0.597480 -0.642052 0.477499 4 6 0 0.819032 0.755739 0.408832 5 6 0 2.059992 1.244858 -0.055706 6 6 0 3.070395 0.358172 -0.405908 7 1 0 -0.951116 -2.169686 0.793112 8 1 0 3.659362 -1.709955 -0.610767 9 1 0 1.453453 -2.608107 0.159187 10 6 0 -0.785198 -1.084872 0.759614 11 6 0 -0.346954 1.652310 0.642062 12 1 0 2.211062 2.322443 -0.135296 13 1 0 4.032474 0.723182 -0.759622 14 16 0 -1.922412 -0.240987 -0.559885 15 1 0 -0.197987 2.714766 0.422464 16 1 0 -0.886633 1.526216 1.593905 17 1 0 -1.115066 -0.727412 1.763167 18 8 0 -1.347331 1.250497 -0.409420 19 8 0 -3.256730 -0.564581 -0.073554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2685332 0.7103543 0.5917720 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 341.1781001406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010229 -0.000058 -0.003754 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.664116830682E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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 0.001531561 0.005203766 -0.000230183 2 6 -0.004976287 0.003851039 0.006799987 3 6 -0.003345341 0.002209218 -0.010502251 4 6 0.006456837 -0.005311238 -0.003584445 5 6 -0.005976522 -0.000008704 0.006513904 6 6 -0.000389854 -0.005735917 0.000388280 7 1 -0.000004077 0.002056402 -0.004852937 8 1 -0.000591180 -0.000556417 0.000228039 9 1 0.000451442 0.001207264 -0.001047396 10 6 -0.002668070 0.007745435 -0.000471197 11 6 -0.024034393 -0.010698927 -0.015870314 12 1 0.000482446 -0.001179811 -0.000163641 13 1 -0.000145218 0.000842067 0.000170558 14 16 0.006162703 -0.031924738 0.011709866 15 1 0.001785158 0.001922215 -0.001247194 16 1 0.005198564 0.000813784 0.002696586 17 1 -0.001938886 -0.002405924 -0.004754754 18 8 0.019869807 0.027438287 0.012143412 19 8 0.002131310 0.004532198 0.002073680 ------------------------------------------------------------------- Cartesian Forces: Max 0.031924738 RMS 0.008455369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021417867 RMS 0.004130714 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-02 DEPred=-9.21D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.4270D+00 1.1875D+00 Trust test= 1.25D+00 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01530 0.01573 0.01787 0.01819 0.01910 Eigenvalues --- 0.02008 0.02072 0.02119 0.02277 0.02349 Eigenvalues --- 0.02604 0.05538 0.05911 0.07629 0.07751 Eigenvalues --- 0.08550 0.09451 0.10571 0.11160 0.11402 Eigenvalues --- 0.13820 0.15953 0.15998 0.15999 0.16011 Eigenvalues --- 0.18917 0.20545 0.21997 0.22343 0.22934 Eigenvalues --- 0.23351 0.24344 0.34595 0.34784 0.34794 Eigenvalues --- 0.34959 0.35083 0.35339 0.35453 0.35525 Eigenvalues --- 0.35657 0.36045 0.36797 0.37789 0.43521 Eigenvalues --- 0.45946 0.51593 0.53790 0.59853 0.65925 Eigenvalues --- 1.06681 RFO step: Lambda=-8.08135871D-03 EMin= 1.53046290D-02 Quartic linear search produced a step of 0.59728. Iteration 1 RMS(Cart)= 0.06878818 RMS(Int)= 0.00317535 Iteration 2 RMS(Cart)= 0.00360590 RMS(Int)= 0.00133650 Iteration 3 RMS(Cart)= 0.00000701 RMS(Int)= 0.00133649 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00133649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62486 -0.00032 0.00936 -0.00080 0.00856 2.63342 R2 2.66707 -0.00542 -0.00342 -0.02248 -0.02614 2.64093 R3 2.05892 -0.00011 -0.00042 -0.00042 -0.00084 2.05808 R4 2.67461 -0.00783 0.00964 -0.03904 -0.02915 2.64547 R5 2.06020 -0.00136 -0.00007 -0.00579 -0.00586 2.05434 R6 2.67756 -0.00525 0.03540 -0.04211 -0.00591 2.67165 R7 2.79493 -0.00609 0.02371 -0.01192 0.01253 2.80746 R8 2.66914 -0.00727 0.00409 -0.03354 -0.02946 2.63968 R9 2.81421 0.00110 0.02774 0.01113 0.03866 2.85287 R10 2.62513 -0.00011 0.00949 0.00020 0.00944 2.63458 R11 2.06175 -0.00105 0.00007 -0.00453 -0.00446 2.05728 R12 2.05619 0.00005 -0.00006 0.00024 0.00018 2.05637 R13 2.07481 -0.00233 0.00072 -0.00565 -0.00493 2.06988 R14 3.65772 -0.02043 0.01177 -0.04272 -0.03103 3.62669 R15 2.10745 -0.00476 -0.00389 -0.01082 -0.01470 2.09275 R16 2.06942 0.00243 0.00308 0.01127 0.01435 2.08377 R17 2.08141 0.00012 -0.00032 0.00445 0.00414 2.08555 R18 2.84579 -0.02142 -0.09486 -0.09024 -0.18538 2.66042 R19 3.03410 0.01878 0.02939 0.04008 0.06885 3.10295 R20 2.75254 -0.00186 0.00424 0.00051 0.00475 2.75730 A1 2.10321 -0.00071 0.00553 -0.00584 -0.00025 2.10297 A2 2.10444 -0.00050 -0.00822 -0.00300 -0.01126 2.09318 A3 2.07546 0.00122 0.00270 0.00891 0.01156 2.08702 A4 2.09172 0.00053 -0.00437 0.00227 -0.00154 2.09019 A5 2.11009 -0.00084 -0.00683 -0.00326 -0.01038 2.09972 A6 2.08120 0.00031 0.01116 0.00104 0.01191 2.09311 A7 2.08823 0.00013 -0.00276 0.00463 0.00080 2.08903 A8 2.14569 -0.00142 0.00748 -0.00366 0.00156 2.14725 A9 2.03844 0.00160 0.00095 0.00722 0.00672 2.04516 A10 2.08856 0.00120 -0.00091 0.00646 0.00605 2.09461 A11 2.05320 0.00007 -0.00160 -0.00299 -0.00549 2.04771 A12 2.13048 -0.00113 0.00338 0.00126 0.00432 2.13480 A13 2.09545 -0.00008 -0.00408 -0.00003 -0.00407 2.09138 A14 2.08022 0.00080 0.01068 0.00413 0.01479 2.09501 A15 2.10752 -0.00072 -0.00660 -0.00410 -0.01072 2.09680 A16 2.09865 -0.00105 0.00667 -0.00722 -0.00074 2.09791 A17 2.07735 0.00142 0.00241 0.00969 0.01219 2.08954 A18 2.10708 -0.00036 -0.00911 -0.00240 -0.01142 2.09566 A19 2.02965 0.00085 0.01253 -0.00675 0.00561 2.03526 A20 1.86366 0.00032 -0.00454 0.00262 -0.00194 1.86172 A21 1.93072 0.00135 -0.00246 0.01933 0.01671 1.94743 A22 1.94205 -0.00167 -0.00676 -0.02041 -0.02736 1.91469 A23 1.81785 0.00097 -0.01426 0.00961 -0.00459 1.81326 A24 1.87540 -0.00204 0.01623 -0.00399 0.01240 1.88780 A25 2.03330 -0.00082 -0.01206 -0.02822 -0.04324 1.99006 A26 2.03762 -0.00421 -0.02622 -0.03442 -0.06702 1.97060 A27 1.82360 0.00220 0.02348 0.03010 0.05396 1.87756 A28 1.92945 0.00102 -0.00709 -0.00848 -0.02249 1.90697 A29 1.78157 -0.00069 -0.00074 0.01408 0.01420 1.79577 A30 1.82075 0.00385 0.04108 0.05005 0.09286 1.91361 A31 1.70185 0.00295 0.01246 0.00885 0.02069 1.72254 A32 1.78620 -0.00109 0.01709 0.00494 0.02365 1.80985 A33 2.09809 -0.00340 -0.02199 -0.04792 -0.07007 2.02801 A34 2.15463 -0.00630 0.00361 -0.02078 -0.01816 2.13647 D1 -0.02379 0.00037 0.00010 0.00685 0.00696 -0.01683 D2 3.13757 0.00053 0.00296 0.00392 0.00685 -3.13876 D3 3.13133 0.00000 -0.00005 0.00043 0.00042 3.13175 D4 0.00951 0.00016 0.00282 -0.00250 0.00031 0.00982 D5 0.00661 -0.00024 -0.00163 -0.00569 -0.00735 -0.00074 D6 -3.11956 -0.00035 0.00074 -0.01060 -0.00992 -3.12948 D7 3.13489 0.00011 -0.00158 0.00053 -0.00101 3.13388 D8 0.00873 0.00000 0.00080 -0.00438 -0.00358 0.00515 D9 0.01261 -0.00003 0.00325 -0.00031 0.00295 0.01555 D10 2.99149 0.00248 0.03888 0.06147 0.10035 3.09184 D11 3.13476 -0.00020 0.00029 0.00253 0.00280 3.13756 D12 -0.16954 0.00231 0.03591 0.06430 0.10021 -0.06933 D13 0.01548 -0.00041 -0.00510 -0.00714 -0.01237 0.00311 D14 3.00192 0.00048 0.00117 0.02619 0.02736 3.02928 D15 -2.97321 -0.00250 -0.03943 -0.06420 -0.10373 -3.07694 D16 0.01322 -0.00161 -0.03316 -0.03087 -0.06399 -0.05077 D17 0.13985 -0.00364 -0.05414 -0.08889 -0.14319 -0.00335 D18 -2.03940 -0.00228 -0.05050 -0.05921 -0.10953 -2.14893 D19 2.20826 -0.00074 -0.06596 -0.06613 -0.13222 2.07604 D20 3.12306 -0.00131 -0.01995 -0.02895 -0.04858 3.07448 D21 0.94381 0.00004 -0.01630 0.00073 -0.01492 0.92889 D22 -1.09171 0.00159 -0.03176 -0.00619 -0.03761 -1.12932 D23 -0.03269 0.00054 0.00362 0.00834 0.01207 -0.02062 D24 3.10809 0.00045 0.00182 0.01301 0.01496 3.12305 D25 -3.01202 -0.00051 -0.00242 -0.02615 -0.02882 -3.04085 D26 0.12875 -0.00060 -0.00422 -0.02148 -0.02594 0.10282 D27 -2.96955 -0.00140 0.01254 -0.00845 0.00665 -2.96291 D28 0.98068 0.00283 0.07502 0.07866 0.14958 1.13026 D29 -1.01948 -0.00123 0.02122 0.01445 0.03602 -0.98346 D30 0.01291 -0.00027 0.01851 0.02621 0.04750 0.06041 D31 -2.32004 0.00396 0.08100 0.11331 0.19043 -2.12961 D32 1.96299 -0.00010 0.02720 0.04911 0.07687 2.03986 D33 0.02183 -0.00025 -0.00009 -0.00218 -0.00232 0.01951 D34 -3.13545 -0.00013 -0.00243 0.00292 0.00046 -3.13499 D35 -3.11893 -0.00016 0.00176 -0.00693 -0.00523 -3.12416 D36 0.00697 -0.00003 -0.00058 -0.00183 -0.00244 0.00453 D37 -0.84104 0.00035 0.02464 0.01036 0.03533 -0.80571 D38 -2.99228 0.00328 0.03901 0.05691 0.09572 -2.89656 D39 -3.07274 0.00019 0.01662 0.03101 0.04785 -3.02489 D40 1.05921 0.00311 0.03099 0.07757 0.10824 1.16745 D41 1.23088 0.00104 0.02777 0.03226 0.06045 1.29133 D42 -0.92036 0.00396 0.04214 0.07882 0.12084 -0.79952 D43 1.00748 -0.00181 0.00785 -0.01008 -0.00150 1.00599 D44 3.13280 -0.00212 0.00365 -0.02292 -0.02019 3.11261 D45 -1.14052 0.00011 0.00964 -0.00896 -0.00256 -1.14308 D46 -0.11237 0.00007 -0.02221 -0.00244 -0.02559 -0.13797 D47 1.79073 -0.00045 -0.00015 -0.00693 -0.00865 1.78208 Item Value Threshold Converged? Maximum Force 0.021418 0.000450 NO RMS Force 0.004131 0.000300 NO Maximum Displacement 0.324502 0.001800 NO RMS Displacement 0.068704 0.001200 NO Predicted change in Energy=-7.153171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246775 0.503766 -0.090752 2 6 0 -3.484043 0.062023 0.374005 3 6 0 -4.457396 0.994329 0.752376 4 6 0 -4.183349 2.376878 0.641803 5 6 0 -2.947478 2.807319 0.153375 6 6 0 -1.977509 1.870667 -0.200914 7 1 0 -6.043088 -0.465972 1.219091 8 1 0 -1.484229 -0.219149 -0.377170 9 1 0 -3.689334 -1.001979 0.460984 10 6 0 -5.820131 0.606239 1.198997 11 6 0 -5.317807 3.332786 0.921719 12 1 0 -2.742432 3.871666 0.051799 13 1 0 -1.011141 2.201669 -0.576033 14 16 0 -7.056490 1.502549 0.036576 15 1 0 -5.100553 4.379136 0.649936 16 1 0 -5.664587 3.293075 1.968693 17 1 0 -6.018794 0.938616 2.236529 18 8 0 -6.378602 2.997934 0.058828 19 8 0 -8.337008 1.365544 0.722487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393546 0.000000 3 C 2.416270 1.399920 0.000000 4 C 2.792043 2.432961 1.413778 0.000000 5 C 2.420112 2.805928 2.434253 1.396860 0.000000 6 C 1.397519 2.423091 2.797600 2.414985 1.394158 7 H 4.131352 2.746208 2.205612 3.445822 4.629577 8 H 1.089090 2.154664 3.404133 3.881096 3.403246 9 H 2.157002 1.087110 2.158721 3.419564 3.893035 10 C 3.800372 2.536550 1.485642 2.474810 3.766990 11 C 4.296474 3.789535 2.497471 1.509672 2.546552 12 H 3.407161 3.894507 3.422130 2.158411 1.088667 13 H 2.155264 3.405276 3.885745 3.402459 2.155980 14 S 4.913974 3.866698 2.743346 3.063607 4.312777 15 H 4.869411 4.618086 3.446892 2.202355 2.711626 16 H 4.868572 4.211591 2.867223 2.189548 3.303637 17 H 4.453477 3.265329 2.154943 2.824997 4.155065 18 O 4.828587 4.134898 2.861202 2.354720 3.437715 19 O 6.204431 5.037050 3.897446 4.275768 5.607998 6 7 8 9 10 6 C 0.000000 7 H 4.899513 0.000000 8 H 2.154465 4.836545 0.000000 9 H 3.408893 2.530254 2.485521 0.000000 10 C 4.280686 1.095332 4.686749 2.769715 0.000000 11 C 3.815192 3.878792 5.385134 4.653427 2.786264 12 H 2.157074 5.574227 4.301378 4.981614 4.631556 13 H 1.088184 5.971538 2.474614 4.302498 5.368660 14 S 5.097839 2.510060 5.846839 4.217881 1.919161 15 H 4.095091 4.968640 5.939442 5.566295 3.879950 16 H 4.508324 3.851701 5.942573 4.962085 2.799234 17 H 4.810596 1.734543 5.360422 3.513524 1.107436 18 O 4.550584 3.668437 5.873211 4.836651 2.707781 19 O 6.446010 2.977102 7.119064 5.222492 2.671755 11 12 13 14 15 11 C 0.000000 12 H 2.771229 0.000000 13 H 4.697879 2.486047 0.000000 14 S 2.675118 4.921793 6.116396 0.000000 15 H 1.102685 2.485162 4.792458 3.532230 0.000000 16 H 1.103625 3.542350 5.414920 2.979337 1.799107 17 H 2.819957 4.910232 5.880680 2.496923 3.898413 18 O 1.407832 3.739678 5.463216 1.642012 1.972444 19 O 3.609059 6.166827 7.486895 1.459100 4.422855 16 17 18 19 16 H 0.000000 17 H 2.395970 0.000000 18 O 2.060220 3.018714 0.000000 19 O 3.522817 2.801555 2.634482 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 2.905123 -0.988901 -0.290981 2 6 0 1.661325 -1.519414 0.045908 3 6 0 0.606296 -0.660877 0.376970 4 6 0 0.806676 0.738336 0.348302 5 6 0 2.051743 1.258601 -0.012740 6 6 0 3.101635 0.394422 -0.320307 7 1 0 -0.924183 -2.226608 0.643137 8 1 0 3.730373 -1.654508 -0.540072 9 1 0 1.512539 -2.596017 0.070331 10 6 0 -0.763940 -1.143956 0.687163 11 6 0 -0.401708 1.616107 0.568379 12 1 0 2.201494 2.336216 -0.051699 13 1 0 4.074950 0.795359 -0.596082 14 16 0 -1.948731 -0.264074 -0.539726 15 1 0 -0.224421 2.684373 0.360311 16 1 0 -0.832460 1.508601 1.578766 17 1 0 -1.068507 -0.871732 1.716506 18 8 0 -1.364486 1.263779 -0.396460 19 8 0 -3.272139 -0.503332 0.026241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3470479 0.7041559 0.5833486 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 341.5437368117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007016 -0.000380 -0.003691 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729371029122E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002864678 -0.001366180 -0.001040922 2 6 -0.001821225 -0.001906353 0.003569408 3 6 -0.009795920 0.001061713 -0.000102853 4 6 -0.002617669 0.000000874 -0.000837153 5 6 -0.001100609 0.002824352 0.002943002 6 6 0.003149311 -0.000076892 -0.001185204 7 1 0.001286353 -0.000247110 -0.003996660 8 1 0.000151111 -0.000598413 -0.000076784 9 1 -0.000125867 -0.000752281 -0.000571487 10 6 -0.005631655 0.010522111 -0.007441494 11 6 0.015775500 0.000655215 0.009406373 12 1 0.000197976 0.000431370 -0.000225078 13 1 0.000399540 0.000444357 -0.000006800 14 16 0.004353916 -0.027069930 0.008693639 15 1 0.002363358 0.003249807 -0.000084558 16 1 0.001166655 0.000820623 0.002722843 17 1 -0.000451331 -0.000195050 -0.001223077 18 8 -0.013962640 0.008815542 -0.012054376 19 8 0.003798520 0.003386247 0.001511182 ------------------------------------------------------------------- Cartesian Forces: Max 0.027069930 RMS 0.005954048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020068613 RMS 0.003482061 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.53D-03 DEPred=-7.15D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.9971D+00 1.5767D+00 Trust test= 9.12D-01 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01449 0.01561 0.01769 0.01818 0.01892 Eigenvalues --- 0.01998 0.02061 0.02098 0.02238 0.02302 Eigenvalues --- 0.02435 0.05518 0.06547 0.07360 0.07792 Eigenvalues --- 0.08436 0.09430 0.10398 0.11168 0.11447 Eigenvalues --- 0.14840 0.15971 0.15999 0.15999 0.16012 Eigenvalues --- 0.20066 0.21916 0.22001 0.22854 0.23407 Eigenvalues --- 0.24485 0.29433 0.32313 0.34756 0.34797 Eigenvalues --- 0.34945 0.35087 0.35309 0.35482 0.35526 Eigenvalues --- 0.35651 0.36503 0.36725 0.37241 0.43358 Eigenvalues --- 0.46058 0.51583 0.53671 0.59040 0.63639 Eigenvalues --- 1.06539 RFO step: Lambda=-4.82651262D-03 EMin= 1.44948237D-02 Quartic linear search produced a step of 0.00341. Iteration 1 RMS(Cart)= 0.04465160 RMS(Int)= 0.00113955 Iteration 2 RMS(Cart)= 0.00139024 RMS(Int)= 0.00018885 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00018885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 0.00381 0.00003 0.00814 0.00816 2.64158 R2 2.64093 0.00273 -0.00009 0.00225 0.00207 2.64300 R3 2.05808 0.00052 0.00000 0.00118 0.00118 2.05926 R4 2.64547 0.00195 -0.00010 0.00327 0.00325 2.64871 R5 2.05434 0.00071 -0.00002 0.00056 0.00054 2.05488 R6 2.67165 0.00130 -0.00002 0.00759 0.00767 2.67932 R7 2.80746 -0.00630 0.00004 -0.00992 -0.00978 2.79768 R8 2.63968 0.00156 -0.00010 0.00120 0.00111 2.64080 R9 2.85287 -0.00200 0.00013 0.00383 0.00388 2.85675 R10 2.63458 0.00391 0.00003 0.00842 0.00838 2.64296 R11 2.05728 0.00048 -0.00002 0.00030 0.00029 2.05757 R12 2.05637 0.00049 0.00000 0.00132 0.00132 2.05769 R13 2.06988 -0.00009 -0.00002 -0.00140 -0.00142 2.06846 R14 3.62669 -0.01699 -0.00011 -0.06003 -0.06020 3.56649 R15 2.09275 -0.00112 -0.00005 -0.00744 -0.00749 2.08526 R16 2.08377 0.00357 0.00005 0.01274 0.01279 2.09656 R17 2.08555 0.00219 0.00001 0.00614 0.00616 2.09171 R18 2.66042 0.02007 -0.00063 0.03759 0.03702 2.69744 R19 3.10295 0.01324 0.00023 0.03308 0.03331 3.13626 R20 2.75730 -0.00294 0.00002 -0.00198 -0.00196 2.75534 A1 2.10297 -0.00056 0.00000 -0.00069 -0.00069 2.10228 A2 2.09318 -0.00006 -0.00004 -0.00442 -0.00446 2.08871 A3 2.08702 0.00063 0.00004 0.00513 0.00517 2.09219 A4 2.09019 0.00043 -0.00001 0.00252 0.00267 2.09286 A5 2.09972 -0.00046 -0.00004 -0.00589 -0.00602 2.09370 A6 2.09311 0.00003 0.00004 0.00352 0.00347 2.09658 A7 2.08903 -0.00005 0.00000 -0.00317 -0.00343 2.08560 A8 2.14725 -0.00281 0.00001 -0.00893 -0.00958 2.13766 A9 2.04516 0.00292 0.00002 0.01514 0.01473 2.05989 A10 2.09461 0.00050 0.00002 0.00178 0.00189 2.09651 A11 2.04771 -0.00041 -0.00002 0.00262 0.00231 2.05002 A12 2.13480 0.00006 0.00001 -0.00116 -0.00139 2.13341 A13 2.09138 0.00025 -0.00001 0.00077 0.00081 2.09218 A14 2.09501 0.00005 0.00005 0.00418 0.00420 2.09921 A15 2.09680 -0.00030 -0.00004 -0.00495 -0.00501 2.09179 A16 2.09791 -0.00056 0.00000 -0.00107 -0.00113 2.09678 A17 2.08954 0.00060 0.00004 0.00530 0.00536 2.09491 A18 2.09566 -0.00004 -0.00004 -0.00419 -0.00420 2.09146 A19 2.03526 -0.00121 0.00002 -0.01357 -0.01363 2.02163 A20 1.86172 0.00440 -0.00001 0.01449 0.01450 1.87622 A21 1.94743 -0.00176 0.00006 0.01372 0.01387 1.96130 A22 1.91469 -0.00356 -0.00009 -0.01976 -0.01978 1.89491 A23 1.81326 0.00196 -0.00002 0.01284 0.01280 1.82606 A24 1.88780 -0.00001 0.00004 -0.00893 -0.00919 1.87861 A25 1.99006 0.00013 -0.00015 -0.01644 -0.01699 1.97307 A26 1.97060 -0.00191 -0.00023 -0.02452 -0.02514 1.94546 A27 1.87756 -0.00094 0.00018 0.01537 0.01546 1.89302 A28 1.90697 -0.00026 -0.00008 -0.01184 -0.01274 1.89423 A29 1.79577 0.00285 0.00005 0.02379 0.02391 1.81968 A30 1.91361 0.00059 0.00032 0.02070 0.02121 1.93482 A31 1.72254 0.00293 0.00007 0.02126 0.02106 1.74360 A32 1.80985 -0.00246 0.00008 -0.00925 -0.00892 1.80093 A33 2.02801 -0.00192 -0.00024 -0.04522 -0.04546 1.98255 A34 2.13647 -0.00713 -0.00006 -0.01534 -0.01558 2.12089 D1 -0.01683 0.00038 0.00002 0.00755 0.00748 -0.00935 D2 -3.13876 -0.00019 0.00002 -0.00146 -0.00153 -3.14029 D3 3.13175 0.00034 0.00000 0.00443 0.00441 3.13617 D4 0.00982 -0.00023 0.00000 -0.00457 -0.00460 0.00522 D5 -0.00074 0.00020 -0.00003 -0.00320 -0.00321 -0.00396 D6 -3.12948 -0.00020 -0.00003 -0.00687 -0.00687 -3.13635 D7 3.13388 0.00024 0.00000 -0.00014 -0.00018 3.13370 D8 0.00515 -0.00016 -0.00001 -0.00381 -0.00383 0.00131 D9 0.01555 -0.00087 0.00001 -0.00634 -0.00621 0.00934 D10 3.09184 0.00038 0.00034 0.05111 0.05111 -3.14023 D11 3.13756 -0.00031 0.00001 0.00253 0.00271 3.14027 D12 -0.06933 0.00094 0.00034 0.05998 0.06003 -0.00930 D13 0.00311 0.00081 -0.00004 0.00084 0.00074 0.00386 D14 3.02928 0.00216 0.00009 0.03145 0.03151 3.06079 D15 -3.07694 -0.00017 -0.00035 -0.05245 -0.05317 -3.13011 D16 -0.05077 0.00118 -0.00022 -0.02184 -0.02240 -0.07317 D17 -0.00335 -0.00025 -0.00049 -0.08023 -0.08083 -0.08417 D18 -2.14893 0.00176 -0.00037 -0.05657 -0.05712 -2.20605 D19 2.07604 0.00007 -0.00045 -0.06210 -0.06277 2.01327 D20 3.07448 0.00088 -0.00017 -0.02475 -0.02493 3.04955 D21 0.92889 0.00289 -0.00005 -0.00109 -0.00122 0.92767 D22 -1.12932 0.00120 -0.00013 -0.00662 -0.00687 -1.13619 D23 -0.02062 -0.00024 0.00004 0.00352 0.00352 -0.01710 D24 3.12305 0.00013 0.00005 0.00563 0.00567 3.12872 D25 -3.04085 -0.00162 -0.00010 -0.02894 -0.02903 -3.06987 D26 0.10282 -0.00125 -0.00009 -0.02683 -0.02688 0.07594 D27 -2.96291 -0.00108 0.00002 0.01527 0.01564 -2.94727 D28 1.13026 0.00079 0.00051 0.06614 0.06626 1.19652 D29 -0.98346 0.00188 0.00012 0.04501 0.04513 -0.93833 D30 0.06041 0.00033 0.00016 0.04685 0.04734 0.10775 D31 -2.12961 0.00220 0.00065 0.09772 0.09797 -2.03164 D32 2.03986 0.00329 0.00026 0.07660 0.07683 2.11669 D33 0.01951 -0.00028 -0.00001 -0.00238 -0.00233 0.01718 D34 -3.13499 0.00013 0.00000 0.00137 0.00139 -3.13360 D35 -3.12416 -0.00065 -0.00002 -0.00448 -0.00446 -3.12861 D36 0.00453 -0.00024 -0.00001 -0.00073 -0.00074 0.00379 D37 -0.80571 0.00094 0.00012 0.02085 0.02080 -0.78492 D38 -2.89656 0.00271 0.00033 0.06462 0.06492 -2.83164 D39 -3.02489 0.00178 0.00016 0.04071 0.04075 -2.98414 D40 1.16745 0.00355 0.00037 0.08449 0.08487 1.25232 D41 1.29133 0.00129 0.00021 0.04028 0.04029 1.33162 D42 -0.79952 0.00306 0.00041 0.08406 0.08441 -0.71511 D43 1.00599 -0.00306 -0.00001 -0.03204 -0.03215 0.97384 D44 3.11261 -0.00190 -0.00007 -0.03185 -0.03195 3.08066 D45 -1.14308 -0.00049 -0.00001 -0.02437 -0.02439 -1.16748 D46 -0.13797 0.00072 -0.00009 0.00221 0.00213 -0.13584 D47 1.78208 -0.00111 -0.00003 -0.01172 -0.01198 1.77010 Item Value Threshold Converged? Maximum Force 0.020069 0.000450 NO RMS Force 0.003482 0.000300 NO Maximum Displacement 0.252019 0.001800 NO RMS Displacement 0.044502 0.001200 NO Predicted change in Energy=-2.629417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238656 0.503911 -0.072550 2 6 0 -3.493195 0.063741 0.359190 3 6 0 -4.480011 0.996756 0.705986 4 6 0 -4.197407 2.382374 0.603758 5 6 0 -2.945158 2.811512 0.155897 6 6 0 -1.962964 1.871458 -0.172215 7 1 0 -6.036325 -0.480115 1.151838 8 1 0 -1.472628 -0.224846 -0.336343 9 1 0 -3.698502 -1.001410 0.434882 10 6 0 -5.826418 0.593971 1.171536 11 6 0 -5.326803 3.346795 0.886023 12 1 0 -2.729478 3.874879 0.065016 13 1 0 -0.984970 2.206694 -0.513983 14 16 0 -7.090716 1.473567 0.080763 15 1 0 -5.088208 4.391330 0.598094 16 1 0 -5.613357 3.333284 1.955085 17 1 0 -6.017732 0.896160 2.215438 18 8 0 -6.436183 2.998515 0.058065 19 8 0 -8.322036 1.378520 0.855850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397862 0.000000 3 C 2.423362 1.401638 0.000000 4 C 2.796913 2.435526 1.417835 0.000000 5 C 2.424119 2.809256 2.439613 1.397450 0.000000 6 C 1.398615 2.427312 2.805684 2.419897 1.398593 7 H 4.109710 2.718746 2.191357 3.446136 4.624070 8 H 1.089712 2.156326 3.409268 3.886619 3.410295 9 H 2.157459 1.087394 2.162618 3.424532 3.896631 10 C 3.798406 2.526851 1.480467 2.484841 3.775006 11 C 4.305520 3.797119 2.504427 1.511726 2.547910 12 H 3.409289 3.898022 3.429111 2.161626 1.088818 13 H 2.160106 3.412605 3.894558 3.405871 2.157981 14 S 4.950376 3.873924 2.726542 3.077449 4.356764 15 H 4.866388 4.618352 3.450316 2.197604 2.698894 16 H 4.848222 4.210923 2.881681 2.176058 3.260155 17 H 4.435105 3.242200 2.157116 2.849549 4.165452 18 O 4.884603 4.167104 2.872882 2.385274 3.497399 19 O 6.215656 5.029217 3.863853 4.252510 5.608406 6 7 8 9 10 6 C 0.000000 7 H 4.886234 0.000000 8 H 2.159134 4.806992 0.000000 9 H 3.410869 2.500238 2.480394 0.000000 10 C 4.285313 1.094582 4.679706 2.759696 0.000000 11 C 3.822551 3.901194 5.394947 4.664952 2.812325 12 H 2.158127 5.575158 4.306797 4.985378 4.645404 13 H 1.088880 5.959034 2.486312 4.307613 5.374147 14 S 5.149384 2.464916 5.884003 4.214026 1.887306 15 H 4.087820 4.993649 5.937564 5.571316 3.910719 16 H 4.470761 3.919964 5.920858 4.976671 2.857127 17 H 4.805542 1.739460 5.331623 3.485681 1.103472 18 O 4.618763 3.668391 5.931483 4.861716 2.719092 19 O 6.460472 2.960846 7.134879 5.217120 2.635011 11 12 13 14 15 11 C 0.000000 12 H 2.774711 0.000000 13 H 4.702271 2.482215 0.000000 14 S 2.696074 4.978649 6.178295 0.000000 15 H 1.109452 2.472752 4.779740 3.576453 0.000000 16 H 1.106883 3.490336 5.365395 3.025594 1.799074 17 H 2.872340 4.930486 5.873323 2.457952 3.961821 18 O 1.427424 3.808901 5.538045 1.659637 2.012114 19 O 3.584193 6.175268 7.509650 1.458062 4.427314 16 17 18 19 16 H 0.000000 17 H 2.484124 0.000000 18 O 2.094708 3.041259 0.000000 19 O 3.516584 2.718633 2.610993 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 2.923174 -0.992695 -0.260381 2 6 0 1.660659 -1.518485 0.028787 3 6 0 0.594767 -0.656523 0.321165 4 6 0 0.807094 0.745272 0.309178 5 6 0 2.069458 1.260751 0.003262 6 6 0 3.129409 0.390588 -0.271299 7 1 0 -0.910586 -2.232663 0.548621 8 1 0 3.750334 -1.666557 -0.482165 9 1 0 1.509574 -2.595306 0.036269 10 6 0 -0.764330 -1.151489 0.636834 11 6 0 -0.396281 1.634410 0.525138 12 1 0 2.232371 2.337094 -0.018412 13 1 0 4.114552 0.792852 -0.502251 14 16 0 -1.968956 -0.284893 -0.529274 15 1 0 -0.191148 2.703070 0.308874 16 1 0 -0.780078 1.552306 1.560102 17 1 0 -1.068908 -0.912514 1.670165 18 8 0 -1.402191 1.271154 -0.420234 19 8 0 -3.259874 -0.482526 0.119119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3611014 0.6999677 0.5772696 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 341.1150608686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001922 -0.000741 0.000164 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761655300884E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.000189530 0.000205913 -0.000270181 2 6 -0.000434845 0.000947514 0.001134531 3 6 -0.000084260 0.003351624 0.001798419 4 6 -0.004713840 -0.002168250 -0.002075732 5 6 -0.000660994 -0.000591534 0.001914792 6 6 0.000116368 -0.000354485 0.000004314 7 1 0.001269677 -0.002466283 -0.001901487 8 1 -0.000025274 0.000121937 0.000051366 9 1 -0.000182254 -0.000341576 -0.000122079 10 6 -0.005959851 0.008516865 -0.008563572 11 6 0.010540711 -0.001950493 0.003122096 12 1 -0.000193692 0.000190514 -0.000143137 13 1 -0.000098763 -0.000130991 0.000126570 14 16 0.003651785 -0.015405923 0.004359097 15 1 -0.001845378 -0.001117711 -0.001342213 16 1 -0.001970064 0.000167816 -0.000747622 17 1 0.000965322 -0.000177534 0.002123061 18 8 -0.000408657 0.008840944 -0.001081410 19 8 -0.000155522 0.002361654 0.001613186 ------------------------------------------------------------------- Cartesian Forces: Max 0.015405923 RMS 0.003613525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009390554 RMS 0.001655262 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.23D-03 DEPred=-2.63D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 2.6516D+00 8.9946D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01216 0.01561 0.01728 0.01818 0.01886 Eigenvalues --- 0.01994 0.02056 0.02094 0.02166 0.02257 Eigenvalues --- 0.02391 0.05551 0.06719 0.07263 0.07681 Eigenvalues --- 0.08259 0.09612 0.10425 0.11346 0.11537 Eigenvalues --- 0.15193 0.15999 0.16000 0.16011 0.16027 Eigenvalues --- 0.20197 0.21998 0.22099 0.22770 0.23128 Eigenvalues --- 0.24452 0.27474 0.30724 0.34736 0.34797 Eigenvalues --- 0.34892 0.35086 0.35396 0.35497 0.35535 Eigenvalues --- 0.36028 0.36399 0.36816 0.38398 0.43014 Eigenvalues --- 0.46452 0.51594 0.52248 0.59910 0.62744 Eigenvalues --- 1.06771 RFO step: Lambda=-1.72847427D-03 EMin= 1.21643370D-02 Quartic linear search produced a step of 0.50723. Iteration 1 RMS(Cart)= 0.05133326 RMS(Int)= 0.00151739 Iteration 2 RMS(Cart)= 0.00194840 RMS(Int)= 0.00020870 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00020870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64158 -0.00018 0.00414 0.00039 0.00450 2.64608 R2 2.64300 -0.00080 0.00105 -0.00512 -0.00411 2.63889 R3 2.05926 -0.00011 0.00060 -0.00071 -0.00012 2.05914 R4 2.64871 -0.00084 0.00165 -0.00232 -0.00064 2.64807 R5 2.05488 0.00036 0.00027 0.00096 0.00123 2.05611 R6 2.67932 -0.00395 0.00389 -0.01130 -0.00736 2.67196 R7 2.79768 -0.00273 -0.00496 -0.00258 -0.00750 2.79018 R8 2.64080 -0.00114 0.00057 -0.00459 -0.00400 2.63679 R9 2.85675 -0.00400 0.00197 -0.00660 -0.00466 2.85209 R10 2.64296 0.00000 0.00425 0.00072 0.00494 2.64790 R11 2.05757 0.00016 0.00014 0.00029 0.00044 2.05801 R12 2.05769 -0.00017 0.00067 -0.00083 -0.00017 2.05752 R13 2.06846 0.00221 -0.00072 0.00930 0.00858 2.07704 R14 3.56649 -0.00939 -0.03053 -0.03527 -0.06600 3.50050 R15 2.08526 0.00179 -0.00380 0.00658 0.00278 2.08804 R16 2.09656 -0.00110 0.00649 -0.00394 0.00254 2.09910 R17 2.09171 -0.00021 0.00312 -0.00108 0.00204 2.09375 R18 2.69744 0.00181 0.01878 -0.01511 0.00388 2.70132 R19 3.13626 0.00767 0.01689 0.02214 0.03906 3.17532 R20 2.75534 0.00083 -0.00099 0.00220 0.00121 2.75655 A1 2.10228 -0.00062 -0.00035 -0.00208 -0.00246 2.09981 A2 2.08871 0.00037 -0.00226 0.00055 -0.00171 2.08700 A3 2.09219 0.00024 0.00262 0.00155 0.00418 2.09637 A4 2.09286 0.00007 0.00135 0.00104 0.00245 2.09530 A5 2.09370 0.00003 -0.00305 -0.00170 -0.00479 2.08890 A6 2.09658 -0.00010 0.00176 0.00066 0.00238 2.09896 A7 2.08560 0.00060 -0.00174 0.00051 -0.00135 2.08425 A8 2.13766 -0.00093 -0.00486 -0.00518 -0.01035 2.12731 A9 2.05989 0.00033 0.00747 0.00468 0.01152 2.07141 A10 2.09651 0.00012 0.00096 0.00060 0.00147 2.09798 A11 2.05002 0.00070 0.00117 0.00570 0.00616 2.05618 A12 2.13341 -0.00076 -0.00070 -0.00417 -0.00515 2.12825 A13 2.09218 0.00027 0.00041 0.00133 0.00177 2.09396 A14 2.09921 -0.00031 0.00213 -0.00047 0.00164 2.10084 A15 2.09179 0.00004 -0.00254 -0.00084 -0.00340 2.08838 A16 2.09678 -0.00044 -0.00057 -0.00131 -0.00192 2.09486 A17 2.09491 0.00013 0.00272 0.00104 0.00378 2.09869 A18 2.09146 0.00030 -0.00213 0.00026 -0.00186 2.08961 A19 2.02163 -0.00115 -0.00691 -0.01956 -0.02643 1.99520 A20 1.87622 0.00275 0.00735 0.02050 0.02757 1.90378 A21 1.96130 -0.00242 0.00703 -0.01517 -0.00829 1.95301 A22 1.89491 -0.00098 -0.01003 0.00008 -0.00947 1.88544 A23 1.82606 0.00100 0.00649 0.00372 0.01004 1.83610 A24 1.87861 0.00085 -0.00466 0.01223 0.00731 1.88592 A25 1.97307 0.00121 -0.00862 0.00829 -0.00038 1.97268 A26 1.94546 0.00108 -0.01275 0.01553 0.00257 1.94803 A27 1.89302 0.00094 0.00784 0.01212 0.01969 1.91271 A28 1.89423 0.00024 -0.00646 0.00323 -0.00370 1.89053 A29 1.81968 -0.00164 0.01213 -0.02361 -0.01147 1.80821 A30 1.93482 -0.00210 0.01076 -0.01889 -0.00800 1.92682 A31 1.74360 -0.00014 0.01068 0.00801 0.01792 1.76152 A32 1.80093 0.00024 -0.00453 0.00614 0.00204 1.80297 A33 1.98255 -0.00113 -0.02306 -0.03113 -0.05407 1.92849 A34 2.12089 -0.00331 -0.00790 -0.00913 -0.01730 2.10359 D1 -0.00935 0.00017 0.00379 0.00313 0.00682 -0.00253 D2 -3.14029 0.00003 -0.00078 0.00315 0.00231 -3.13798 D3 3.13617 0.00006 0.00224 -0.00256 -0.00035 3.13581 D4 0.00522 -0.00008 -0.00233 -0.00253 -0.00486 0.00036 D5 -0.00396 -0.00003 -0.00163 -0.00789 -0.00953 -0.01349 D6 -3.13635 -0.00015 -0.00348 -0.00647 -0.00989 3.13695 D7 3.13370 0.00008 -0.00009 -0.00219 -0.00233 3.13137 D8 0.00131 -0.00004 -0.00194 -0.00077 -0.00269 -0.00138 D9 0.00934 -0.00014 -0.00315 0.01065 0.00768 0.01702 D10 -3.14023 0.00012 0.02593 0.01220 0.03788 -3.10235 D11 3.14027 0.00000 0.00137 0.01061 0.01217 -3.13075 D12 -0.00930 0.00026 0.03045 0.01217 0.04237 0.03307 D13 0.00386 -0.00001 0.00038 -0.01983 -0.01957 -0.01572 D14 3.06079 0.00071 0.01598 0.00757 0.02357 3.08436 D15 -3.13011 -0.00026 -0.02697 -0.02127 -0.04871 3.10437 D16 -0.07317 0.00046 -0.01136 0.00612 -0.00557 -0.07874 D17 -0.08417 0.00052 -0.04100 -0.02716 -0.06847 -0.15265 D18 -2.20605 0.00046 -0.02897 -0.02982 -0.05914 -2.26519 D19 2.01327 -0.00093 -0.03184 -0.04909 -0.08102 1.93225 D20 3.04955 0.00078 -0.01264 -0.02564 -0.03854 3.01101 D21 0.92767 0.00072 -0.00062 -0.02830 -0.02920 0.89847 D22 -1.13619 -0.00067 -0.00348 -0.04757 -0.05108 -1.18727 D23 -0.01710 0.00014 0.00179 0.01516 0.01695 -0.00015 D24 3.12872 0.00016 0.00288 0.00813 0.01098 3.13970 D25 -3.06987 -0.00069 -0.01472 -0.01409 -0.02859 -3.09847 D26 0.07594 -0.00067 -0.01363 -0.02112 -0.03456 0.04138 D27 -2.94727 0.00089 0.00793 0.02762 0.03572 -2.91155 D28 1.19652 -0.00114 0.03361 0.00551 0.03892 1.23545 D29 -0.93833 0.00016 0.02289 0.01096 0.03378 -0.90455 D30 0.10775 0.00168 0.02401 0.05590 0.08001 0.18776 D31 -2.03164 -0.00036 0.04969 0.03379 0.08322 -1.94842 D32 2.11669 0.00095 0.03897 0.03924 0.07808 2.19477 D33 0.01718 -0.00013 -0.00118 -0.00134 -0.00241 0.01477 D34 -3.13360 -0.00001 0.00071 -0.00276 -0.00202 -3.13562 D35 -3.12861 -0.00014 -0.00226 0.00566 0.00353 -3.12508 D36 0.00379 -0.00002 -0.00037 0.00425 0.00392 0.00771 D37 -0.78492 0.00108 0.01055 0.03498 0.04534 -0.73958 D38 -2.83164 0.00226 0.03293 0.06367 0.09655 -2.73509 D39 -2.98414 0.00134 0.02067 0.04579 0.06632 -2.91782 D40 1.25232 0.00252 0.04305 0.07447 0.11753 1.36985 D41 1.33162 0.00023 0.02043 0.03535 0.05566 1.38728 D42 -0.71511 0.00141 0.04282 0.06403 0.10688 -0.60823 D43 0.97384 -0.00089 -0.01631 -0.00184 -0.01834 0.95550 D44 3.08066 0.00011 -0.01621 0.00107 -0.01536 3.06530 D45 -1.16748 -0.00151 -0.01237 -0.01719 -0.02957 -1.19705 D46 -0.13584 -0.00014 0.00108 -0.02013 -0.01893 -0.15477 D47 1.77010 -0.00032 -0.00608 -0.01941 -0.02587 1.74423 Item Value Threshold Converged? Maximum Force 0.009391 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.292712 0.001800 NO RMS Displacement 0.051029 0.001200 NO Predicted change in Energy=-1.317763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.231544 0.504944 -0.054277 2 6 0 -3.500530 0.066756 0.343658 3 6 0 -4.495999 0.999124 0.665169 4 6 0 -4.212496 2.380626 0.563685 5 6 0 -2.946156 2.809938 0.164908 6 6 0 -1.951081 1.870477 -0.136136 7 1 0 -6.020165 -0.498019 1.065322 8 1 0 -1.461600 -0.226817 -0.297283 9 1 0 -3.706951 -0.999638 0.407189 10 6 0 -5.831970 0.582562 1.136025 11 6 0 -5.332773 3.351901 0.845602 12 1 0 -2.725412 3.873320 0.084143 13 1 0 -0.962684 2.210015 -0.441511 14 16 0 -7.125212 1.456191 0.138218 15 1 0 -5.100208 4.389000 0.522786 16 1 0 -5.593780 3.372546 1.922185 17 1 0 -5.991368 0.835414 2.199769 18 8 0 -6.476836 3.004495 0.062129 19 8 0 -8.293982 1.434261 1.010747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400245 0.000000 3 C 2.426844 1.401298 0.000000 4 C 2.797183 2.430906 1.413938 0.000000 5 C 2.423161 2.804341 2.435430 1.395332 0.000000 6 C 1.396439 2.425779 2.806769 2.421570 1.401209 7 H 4.075915 2.681106 2.173624 3.435972 4.604656 8 H 1.089651 2.157366 3.411278 3.886831 3.411658 9 H 2.157208 1.088045 2.164302 3.421440 3.892349 10 C 3.792877 2.515853 1.476499 2.486625 3.772559 11 C 4.304947 3.794896 2.503659 1.509262 2.540278 12 H 3.407202 3.893339 3.425430 2.160906 1.089051 13 H 2.160376 3.413314 3.895550 3.405995 2.159122 14 S 4.988980 3.887294 2.720175 3.085371 4.392933 15 H 4.862935 4.612250 3.446245 2.196195 2.694709 16 H 4.840886 4.219205 2.901439 2.176551 3.227145 17 H 4.396159 3.200041 2.148937 2.868595 4.160857 18 O 4.927861 4.191416 2.882514 2.401667 3.537530 19 O 6.225035 5.029141 3.838417 4.213549 5.586338 6 7 8 9 10 6 C 0.000000 7 H 4.859086 0.000000 8 H 2.159677 4.765580 0.000000 9 H 3.408202 2.456770 2.476920 0.000000 10 C 4.282338 1.099123 4.670075 2.747775 0.000000 11 C 3.820244 3.916971 5.394385 4.665983 2.828919 12 H 2.158586 5.561179 4.307416 4.981315 4.646100 13 H 1.088792 5.931450 2.491560 4.307339 5.370956 14 S 5.197936 2.428907 5.924414 4.217577 1.852382 15 H 4.085846 5.002362 5.934455 5.567042 3.924349 16 H 4.445464 3.987140 5.912391 4.997132 2.908401 17 H 4.780348 1.750955 5.280380 3.435015 1.104941 18 O 4.669878 3.671859 5.976885 4.881026 2.726695 19 O 6.460497 2.984448 7.152032 5.227715 2.608177 11 12 13 14 15 11 C 0.000000 12 H 2.765868 0.000000 13 H 4.696620 2.479941 0.000000 14 S 2.703136 5.020326 6.235470 0.000000 15 H 1.110798 2.469410 4.774615 3.584676 0.000000 16 H 1.107963 3.443357 5.327812 3.033189 1.798642 17 H 2.932613 4.936721 5.844104 2.433302 4.029195 18 O 1.429476 3.850781 5.593811 1.680305 2.006032 19 O 3.531766 6.149518 7.513905 1.458701 4.378217 16 17 18 19 16 H 0.000000 17 H 2.583054 0.000000 18 O 2.091664 3.083844 0.000000 19 O 3.446557 2.659779 2.582156 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 2.944686 -0.981403 -0.230650 2 6 0 1.669900 -1.509996 0.006406 3 6 0 0.592064 -0.653032 0.266254 4 6 0 0.800874 0.745402 0.265785 5 6 0 2.073656 1.265050 0.027160 6 6 0 3.149399 0.399834 -0.212766 7 1 0 -0.872515 -2.251339 0.424575 8 1 0 3.778387 -1.655130 -0.426540 9 1 0 1.522584 -2.587944 -0.006603 10 6 0 -0.758108 -1.167855 0.569640 11 6 0 -0.399091 1.636591 0.474923 12 1 0 2.237163 2.341754 0.024438 13 1 0 4.141944 0.809534 -0.392956 14 16 0 -1.990820 -0.310868 -0.515403 15 1 0 -0.197092 2.701465 0.231789 16 1 0 -0.771409 1.581888 1.517021 17 1 0 -1.042202 -0.984801 1.621627 18 8 0 -1.432465 1.272307 -0.443138 19 8 0 -3.240538 -0.445943 0.224711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3892324 0.6971818 0.5731935 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 341.1488160479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000744 -0.000785 -0.001380 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777826574318E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427235 -0.001045108 0.000611935 2 6 0.001306379 0.000478322 -0.000504015 3 6 0.004534734 0.001396550 0.001223353 4 6 -0.004685444 0.000303221 0.000090832 5 6 0.001932377 -0.000871432 -0.000457799 6 6 -0.001020236 0.001637859 0.000085683 7 1 0.000586204 -0.002234572 -0.000120457 8 1 -0.000022194 0.000259932 -0.000029927 9 1 -0.000144922 0.000015983 0.000191331 10 6 -0.004383452 0.002793484 -0.004931242 11 6 0.005766572 -0.000139959 0.001438504 12 1 -0.000210378 0.000147407 0.000003751 13 1 -0.000084336 -0.000223654 0.000105048 14 16 0.000238769 -0.003764294 -0.000403605 15 1 -0.001383929 -0.001327080 -0.000911471 16 1 -0.001466812 -0.000344979 -0.000893868 17 1 0.001112157 -0.000753611 0.002992784 18 8 0.001854297 0.002641213 -0.000242445 19 8 -0.002502553 0.001030719 0.001751609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766572 RMS 0.001901412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003037382 RMS 0.000900116 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.62D-03 DEPred=-1.32D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 2.6516D+00 1.0026D+00 Trust test= 1.23D+00 RLast= 3.34D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01025 0.01559 0.01690 0.01816 0.01904 Eigenvalues --- 0.01992 0.02041 0.02059 0.02097 0.02236 Eigenvalues --- 0.02376 0.05466 0.06551 0.07374 0.07584 Eigenvalues --- 0.08037 0.09591 0.10243 0.11365 0.11625 Eigenvalues --- 0.15213 0.15997 0.16000 0.16008 0.16026 Eigenvalues --- 0.20209 0.21975 0.22003 0.22720 0.23122 Eigenvalues --- 0.24495 0.28103 0.31082 0.34722 0.34796 Eigenvalues --- 0.34875 0.35086 0.35371 0.35526 0.35534 Eigenvalues --- 0.35891 0.36578 0.36877 0.38318 0.42822 Eigenvalues --- 0.47815 0.51583 0.52761 0.58381 0.62963 Eigenvalues --- 1.07161 RFO step: Lambda=-4.94732649D-04 EMin= 1.02518291D-02 Quartic linear search produced a step of 0.36564. Iteration 1 RMS(Cart)= 0.02799630 RMS(Int)= 0.00054064 Iteration 2 RMS(Cart)= 0.00062287 RMS(Int)= 0.00015987 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64608 -0.00150 0.00165 -0.00303 -0.00138 2.64470 R2 2.63889 0.00045 -0.00150 0.00236 0.00089 2.63978 R3 2.05914 -0.00018 -0.00004 -0.00046 -0.00050 2.05864 R4 2.64807 -0.00030 -0.00023 -0.00039 -0.00065 2.64742 R5 2.05611 0.00002 0.00045 0.00001 0.00046 2.05657 R6 2.67196 -0.00109 -0.00269 -0.00142 -0.00416 2.66780 R7 2.79018 0.00250 -0.00274 0.00697 0.00420 2.79438 R8 2.63679 0.00063 -0.00146 0.00306 0.00159 2.63838 R9 2.85209 -0.00301 -0.00170 -0.00830 -0.00998 2.84211 R10 2.64790 -0.00155 0.00181 -0.00329 -0.00146 2.64644 R11 2.05801 0.00010 0.00016 0.00040 0.00056 2.05857 R12 2.05752 -0.00018 -0.00006 -0.00039 -0.00045 2.05706 R13 2.07704 0.00210 0.00314 0.00586 0.00900 2.08604 R14 3.50050 -0.00033 -0.02413 -0.00043 -0.02473 3.47577 R15 2.08804 0.00255 0.00102 0.00748 0.00849 2.09653 R16 2.09910 -0.00126 0.00093 -0.00305 -0.00212 2.09698 R17 2.09375 -0.00053 0.00075 -0.00144 -0.00069 2.09306 R18 2.70132 -0.00031 0.00142 0.00364 0.00524 2.70656 R19 3.17532 0.00282 0.01428 0.00385 0.01816 3.19348 R20 2.75655 0.00304 0.00044 0.00307 0.00352 2.76006 A1 2.09981 0.00006 -0.00090 0.00034 -0.00057 2.09924 A2 2.08700 0.00016 -0.00063 0.00107 0.00045 2.08745 A3 2.09637 -0.00022 0.00153 -0.00140 0.00013 2.09649 A4 2.09530 -0.00016 0.00089 -0.00021 0.00062 2.09592 A5 2.08890 0.00028 -0.00175 0.00158 -0.00014 2.08876 A6 2.09896 -0.00012 0.00087 -0.00139 -0.00049 2.09847 A7 2.08425 0.00044 -0.00049 0.00097 0.00053 2.08479 A8 2.12731 0.00029 -0.00379 -0.00234 -0.00593 2.12138 A9 2.07141 -0.00072 0.00421 0.00158 0.00541 2.07682 A10 2.09798 -0.00038 0.00054 -0.00097 -0.00046 2.09752 A11 2.05618 0.00107 0.00225 0.00536 0.00719 2.06336 A12 2.12825 -0.00069 -0.00188 -0.00458 -0.00638 2.12187 A13 2.09396 -0.00004 0.00065 -0.00010 0.00051 2.09446 A14 2.10084 -0.00022 0.00060 -0.00156 -0.00095 2.09989 A15 2.08838 0.00025 -0.00124 0.00167 0.00044 2.08882 A16 2.09486 0.00007 -0.00070 0.00001 -0.00069 2.09417 A17 2.09869 -0.00022 0.00138 -0.00115 0.00022 2.09891 A18 2.08961 0.00015 -0.00068 0.00117 0.00048 2.09009 A19 1.99520 -0.00031 -0.00966 -0.00606 -0.01578 1.97943 A20 1.90378 0.00092 0.01008 0.01235 0.02208 1.92586 A21 1.95301 -0.00179 -0.00303 -0.01633 -0.01965 1.93336 A22 1.88544 0.00028 -0.00346 0.00608 0.00307 1.88851 A23 1.83610 -0.00015 0.00367 -0.00658 -0.00329 1.83281 A24 1.88592 0.00116 0.00267 0.01156 0.01428 1.90021 A25 1.97268 0.00039 -0.00014 0.00371 0.00369 1.97637 A26 1.94803 0.00114 0.00094 0.00744 0.00835 1.95638 A27 1.91271 0.00048 0.00720 -0.00088 0.00608 1.91878 A28 1.89053 0.00042 -0.00135 0.00825 0.00674 1.89727 A29 1.80821 -0.00114 -0.00419 -0.00977 -0.01396 1.79424 A30 1.92682 -0.00153 -0.00292 -0.01036 -0.01321 1.91361 A31 1.76152 -0.00117 0.00655 -0.00159 0.00424 1.76577 A32 1.80297 0.00133 0.00075 0.00711 0.00807 1.81104 A33 1.92849 -0.00009 -0.01977 -0.00236 -0.02199 1.90650 A34 2.10359 0.00023 -0.00633 0.00359 -0.00293 2.10066 D1 -0.00253 -0.00008 0.00249 -0.00472 -0.00226 -0.00479 D2 -3.13798 -0.00005 0.00084 -0.00042 0.00045 -3.13753 D3 3.13581 -0.00001 -0.00013 -0.00082 -0.00097 3.13484 D4 0.00036 0.00002 -0.00178 0.00349 0.00174 0.00210 D5 -0.01349 0.00008 -0.00348 0.00455 0.00104 -0.01245 D6 3.13695 0.00001 -0.00362 0.00103 -0.00257 3.13438 D7 3.13137 0.00001 -0.00085 0.00062 -0.00025 3.13112 D8 -0.00138 -0.00006 -0.00098 -0.00290 -0.00386 -0.00524 D9 0.01702 0.00002 0.00281 0.00133 0.00424 0.02126 D10 -3.10235 -0.00023 0.01385 -0.01019 0.00370 -3.09865 D11 -3.13075 -0.00001 0.00445 -0.00299 0.00152 -3.12924 D12 0.03307 -0.00026 0.01549 -0.01451 0.00097 0.03404 D13 -0.01572 0.00005 -0.00716 0.00222 -0.00503 -0.02074 D14 3.08436 0.00002 0.00862 -0.00303 0.00555 3.08991 D15 3.10437 0.00030 -0.01781 0.01332 -0.00464 3.09972 D16 -0.07874 0.00027 -0.00203 0.00807 0.00593 -0.07281 D17 -0.15265 0.00073 -0.02504 0.00315 -0.02225 -0.17489 D18 -2.26519 -0.00010 -0.02162 -0.00967 -0.03160 -2.29679 D19 1.93225 -0.00103 -0.02962 -0.02199 -0.05142 1.88083 D20 3.01101 0.00047 -0.01409 -0.00828 -0.02273 2.98829 D21 0.89847 -0.00037 -0.01068 -0.02110 -0.03208 0.86639 D22 -1.18727 -0.00129 -0.01868 -0.03342 -0.05190 -1.23917 D23 -0.00015 -0.00005 0.00620 -0.00241 0.00383 0.00368 D24 3.13970 -0.00004 0.00402 -0.00255 0.00145 3.14115 D25 -3.09847 -0.00007 -0.01046 0.00282 -0.00744 -3.10591 D26 0.04138 -0.00005 -0.01264 0.00267 -0.00982 0.03156 D27 -2.91155 0.00106 0.01306 0.01427 0.02736 -2.88419 D28 1.23545 -0.00064 0.01423 -0.00493 0.00924 1.24469 D29 -0.90455 0.00019 0.01235 0.00382 0.01612 -0.88843 D30 0.18776 0.00104 0.02925 0.00902 0.03825 0.22601 D31 -1.94842 -0.00066 0.03043 -0.01018 0.02013 -1.92830 D32 2.19477 0.00017 0.02855 -0.00143 0.02700 2.22177 D33 0.01477 -0.00001 -0.00088 -0.00099 -0.00183 0.01295 D34 -3.13562 0.00005 -0.00074 0.00250 0.00176 -3.13385 D35 -3.12508 -0.00003 0.00129 -0.00084 0.00054 -3.12455 D36 0.00771 0.00004 0.00143 0.00265 0.00413 0.01184 D37 -0.73958 0.00116 0.01658 0.02918 0.04570 -0.69388 D38 -2.73509 0.00124 0.03530 0.03001 0.06533 -2.66976 D39 -2.91782 0.00078 0.02425 0.02486 0.04901 -2.86881 D40 1.36985 0.00085 0.04297 0.02569 0.06864 1.43849 D41 1.38728 0.00024 0.02035 0.02377 0.04414 1.43142 D42 -0.60823 0.00032 0.03908 0.02460 0.06377 -0.54446 D43 0.95550 0.00041 -0.00671 0.01088 0.00400 0.95949 D44 3.06530 0.00048 -0.00562 0.00933 0.00347 3.06877 D45 -1.19705 -0.00033 -0.01081 0.00906 -0.00174 -1.19879 D46 -0.15477 -0.00062 -0.00692 -0.02448 -0.03130 -0.18607 D47 1.74423 0.00031 -0.00946 -0.01805 -0.02767 1.71656 Item Value Threshold Converged? Maximum Force 0.003037 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.150177 0.001800 NO RMS Displacement 0.027896 0.001200 NO Predicted change in Energy=-3.880243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228416 0.506233 -0.042369 2 6 0 -3.501301 0.068305 0.340556 3 6 0 -4.500099 0.999807 0.652625 4 6 0 -4.218313 2.379486 0.552209 5 6 0 -2.946677 2.810045 0.168995 6 6 0 -1.947795 1.872389 -0.121285 7 1 0 -6.012676 -0.512100 1.011306 8 1 0 -1.455815 -0.225007 -0.277177 9 1 0 -3.708129 -0.998354 0.402470 10 6 0 -5.839291 0.573389 1.112353 11 6 0 -5.329854 3.354329 0.828100 12 1 0 -2.726936 3.874100 0.090398 13 1 0 -0.955692 2.212644 -0.412664 14 16 0 -7.149679 1.454799 0.169476 15 1 0 -5.105334 4.384077 0.480842 16 1 0 -5.593938 3.391649 1.903107 17 1 0 -5.970377 0.785943 2.193316 18 8 0 -6.487231 3.005594 0.059853 19 8 0 -8.283192 1.479766 1.090217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399517 0.000000 3 C 2.426350 1.400957 0.000000 4 C 2.796835 2.429086 1.411737 0.000000 5 C 2.422420 2.802530 2.433922 1.396171 0.000000 6 C 1.396910 2.425159 2.806170 2.421981 1.400438 7 H 4.058061 2.663416 2.168503 3.433916 4.598531 8 H 1.089385 2.156765 3.410625 3.886214 3.410759 9 H 2.156667 1.088289 2.163895 3.419431 3.890786 10 C 3.791610 2.513360 1.478722 2.490646 3.776211 11 C 4.299801 3.792000 2.502611 1.503981 2.531837 12 H 3.407151 3.891825 3.423707 2.161331 1.089348 13 H 2.160737 3.412573 3.894693 3.406393 2.158527 14 S 5.016321 3.906699 2.731432 3.097488 4.416097 15 H 4.856755 4.606353 3.442253 2.193236 2.689726 16 H 4.841202 4.226737 2.912233 2.177555 3.217670 17 H 4.367928 3.169236 2.140370 2.881377 4.163847 18 O 4.939105 4.197885 2.885005 2.404665 3.547630 19 O 6.236251 5.041895 3.838443 4.197879 5.576440 6 7 8 9 10 6 C 0.000000 7 H 4.846835 0.000000 8 H 2.159957 4.744217 0.000000 9 H 3.407969 2.432707 2.476470 0.000000 10 C 4.284040 1.103884 4.667236 2.741562 0.000000 11 C 3.812585 3.930533 5.389013 4.664440 2.841471 12 H 2.158406 5.557240 4.307382 4.980054 4.650360 13 H 1.088552 5.918194 2.492111 4.307071 5.372372 14 S 5.226711 2.422838 5.953262 4.232790 1.839298 15 H 4.079360 5.007715 5.927666 5.561374 3.931774 16 H 4.438544 4.026153 5.912520 5.008025 2.937359 17 H 4.766435 1.756090 5.244675 3.392434 1.109434 18 O 4.682248 3.674866 5.988783 4.885939 2.728224 19 O 6.462131 3.021424 7.168619 5.248360 2.606658 11 12 13 14 15 11 C 0.000000 12 H 2.754914 0.000000 13 H 4.687882 2.480084 0.000000 14 S 2.711782 5.041818 6.267271 0.000000 15 H 1.109675 2.463595 4.767914 3.585661 0.000000 16 H 1.107598 3.426132 5.316595 3.029388 1.801801 17 H 2.978370 4.947614 5.828694 2.435990 4.077675 18 O 1.432251 3.859412 5.608028 1.689917 1.996769 19 O 3.507834 6.132248 7.515852 1.460562 4.348005 16 17 18 19 16 H 0.000000 17 H 2.648703 0.000000 18 O 2.084370 3.121803 0.000000 19 O 3.398261 2.654682 2.572018 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 2.956275 -0.973668 -0.215967 2 6 0 1.679561 -1.505978 -0.003144 3 6 0 0.595669 -0.653706 0.244831 4 6 0 0.798704 0.743336 0.252081 5 6 0 2.074679 1.268248 0.038429 6 6 0 3.156668 0.408515 -0.188254 7 1 0 -0.848108 -2.268402 0.348116 8 1 0 3.794659 -1.643987 -0.401832 9 1 0 1.535243 -2.584470 -0.023104 10 6 0 -0.755927 -1.183020 0.527020 11 6 0 -0.395833 1.634591 0.453837 12 1 0 2.233791 2.345903 0.043149 13 1 0 4.151053 0.821903 -0.347168 14 16 0 -2.008914 -0.321631 -0.507895 15 1 0 -0.200512 2.694766 0.190671 16 1 0 -0.777386 1.590973 1.492725 17 1 0 -1.017300 -1.044807 1.596331 18 8 0 -1.438099 1.268169 -0.457622 19 8 0 -3.235351 -0.417631 0.279426 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4012295 0.6944627 0.5706543 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 341.0680606195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000524 -0.000586 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782824844117E-01 A.U. after 15 cycles NFock= 14 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 -0.001190204 -0.000829472 0.000338778 2 6 0.001771565 -0.000324672 -0.000373751 3 6 0.002563350 0.000955067 0.000075249 4 6 -0.002420378 0.000219585 0.000354006 5 6 0.002087295 -0.000748256 -0.000872221 6 6 -0.000861517 0.001405477 0.000323512 7 1 0.000021798 -0.000463580 0.000084838 8 1 0.000100200 0.000193807 -0.000037004 9 1 -0.000080840 0.000051964 0.000105728 10 6 -0.000999194 -0.000283863 -0.001117748 11 6 0.000052189 0.000513846 0.000389831 12 1 -0.000177716 0.000029060 0.000063034 13 1 0.000006928 -0.000221295 -0.000048610 14 16 -0.000551849 0.001559228 -0.000861229 15 1 -0.000424916 -0.000405001 -0.000310847 16 1 -0.000464544 -0.000199805 -0.000345089 17 1 0.000129699 -0.000865467 0.001286521 18 8 0.002080509 -0.000791604 -0.000303437 19 8 -0.001642376 0.000204982 0.001248438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563350 RMS 0.000906211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212843 RMS 0.000529185 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -5.00D-04 DEPred=-3.88D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.6516D+00 5.8173D-01 Trust test= 1.29D+00 RLast= 1.94D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00790 0.01558 0.01655 0.01815 0.01941 Eigenvalues --- 0.01984 0.01994 0.02051 0.02069 0.02220 Eigenvalues --- 0.02373 0.05294 0.06414 0.07290 0.07787 Eigenvalues --- 0.07893 0.09643 0.10374 0.11496 0.11709 Eigenvalues --- 0.15590 0.15976 0.16000 0.16003 0.16018 Eigenvalues --- 0.20161 0.21999 0.22125 0.22881 0.23149 Eigenvalues --- 0.24585 0.29482 0.31280 0.34683 0.34794 Eigenvalues --- 0.34839 0.35081 0.35182 0.35524 0.35544 Eigenvalues --- 0.35610 0.36612 0.36931 0.38192 0.43074 Eigenvalues --- 0.47017 0.51578 0.54179 0.58802 0.62996 Eigenvalues --- 1.06560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.09610123D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49808 -0.49808 Iteration 1 RMS(Cart)= 0.01960294 RMS(Int)= 0.00028725 Iteration 2 RMS(Cart)= 0.00031161 RMS(Int)= 0.00011676 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64470 -0.00111 -0.00069 -0.00164 -0.00231 2.64240 R2 2.63978 0.00042 0.00044 0.00065 0.00113 2.64091 R3 2.05864 -0.00005 -0.00025 0.00006 -0.00020 2.05844 R4 2.64742 0.00077 -0.00032 0.00247 0.00213 2.64955 R5 2.05657 -0.00003 0.00023 -0.00007 0.00016 2.05673 R6 2.66780 -0.00007 -0.00207 -0.00036 -0.00247 2.66532 R7 2.79438 0.00221 0.00209 0.00369 0.00576 2.80014 R8 2.63838 0.00109 0.00079 0.00265 0.00342 2.64180 R9 2.84211 -0.00043 -0.00497 -0.00003 -0.00496 2.83715 R10 2.64644 -0.00120 -0.00073 -0.00191 -0.00262 2.64383 R11 2.05857 -0.00001 0.00028 -0.00014 0.00014 2.05871 R12 2.05706 -0.00005 -0.00023 0.00004 -0.00018 2.05688 R13 2.08604 0.00044 0.00448 -0.00058 0.00390 2.08994 R14 3.47577 0.00164 -0.01232 0.00438 -0.00804 3.46773 R15 2.09653 0.00107 0.00423 0.00135 0.00558 2.10210 R16 2.09698 -0.00036 -0.00106 0.00021 -0.00085 2.09614 R17 2.09306 -0.00023 -0.00034 -0.00010 -0.00045 2.09261 R18 2.70656 -0.00122 0.00261 -0.00407 -0.00134 2.70522 R19 3.19348 -0.00032 0.00905 -0.00157 0.00749 3.20097 R20 2.76006 0.00207 0.00175 0.00142 0.00317 2.76323 A1 2.09924 0.00014 -0.00028 -0.00001 -0.00028 2.09896 A2 2.08745 0.00015 0.00022 0.00145 0.00167 2.08912 A3 2.09649 -0.00029 0.00006 -0.00145 -0.00139 2.09510 A4 2.09592 -0.00017 0.00031 -0.00024 0.00002 2.09594 A5 2.08876 0.00021 -0.00007 0.00083 0.00078 2.08954 A6 2.09847 -0.00003 -0.00025 -0.00058 -0.00080 2.09767 A7 2.08479 0.00025 0.00027 0.00084 0.00116 2.08595 A8 2.12138 0.00045 -0.00295 -0.00089 -0.00364 2.11774 A9 2.07682 -0.00069 0.00269 0.00004 0.00248 2.07930 A10 2.09752 -0.00057 -0.00023 -0.00189 -0.00209 2.09543 A11 2.06336 0.00072 0.00358 0.00238 0.00574 2.06911 A12 2.12187 -0.00015 -0.00318 -0.00062 -0.00363 2.11824 A13 2.09446 0.00012 0.00025 0.00096 0.00117 2.09563 A14 2.09989 -0.00026 -0.00047 -0.00178 -0.00223 2.09767 A15 2.08882 0.00014 0.00022 0.00082 0.00106 2.08988 A16 2.09417 0.00024 -0.00034 0.00038 0.00005 2.09422 A17 2.09891 -0.00034 0.00011 -0.00169 -0.00159 2.09732 A18 2.09009 0.00010 0.00024 0.00130 0.00154 2.09163 A19 1.97943 0.00016 -0.00786 0.00088 -0.00702 1.97241 A20 1.92586 -0.00010 0.01100 0.00333 0.01400 1.93986 A21 1.93336 -0.00027 -0.00979 -0.00036 -0.01031 1.92306 A22 1.88851 0.00032 0.00153 -0.00089 0.00092 1.88944 A23 1.83281 -0.00040 -0.00164 -0.00460 -0.00651 1.82630 A24 1.90021 0.00031 0.00711 0.00131 0.00850 1.90871 A25 1.97637 -0.00004 0.00184 -0.00007 0.00183 1.97820 A26 1.95638 0.00057 0.00416 0.00062 0.00475 1.96113 A27 1.91878 -0.00006 0.00303 -0.00292 -0.00007 1.91872 A28 1.89727 0.00016 0.00336 0.00168 0.00493 1.90219 A29 1.79424 -0.00029 -0.00696 -0.00001 -0.00694 1.78730 A30 1.91361 -0.00044 -0.00658 0.00070 -0.00581 1.90780 A31 1.76577 -0.00040 0.00211 0.00044 0.00195 1.76771 A32 1.81104 0.00062 0.00402 0.00187 0.00601 1.81705 A33 1.90650 0.00025 -0.01095 0.00363 -0.00721 1.89928 A34 2.10066 0.00080 -0.00146 0.00042 -0.00130 2.09936 D1 -0.00479 -0.00004 -0.00113 0.00143 0.00030 -0.00450 D2 -3.13753 -0.00002 0.00022 0.00021 0.00045 -3.13709 D3 3.13484 -0.00001 -0.00048 0.00101 0.00051 3.13535 D4 0.00210 0.00001 0.00086 -0.00022 0.00066 0.00276 D5 -0.01245 0.00000 0.00052 -0.00045 0.00005 -0.01239 D6 3.13438 0.00005 -0.00128 0.00187 0.00060 3.13498 D7 3.13112 -0.00003 -0.00013 -0.00002 -0.00016 3.13095 D8 -0.00524 0.00002 -0.00192 0.00230 0.00038 -0.00486 D9 0.02126 0.00003 0.00211 -0.00311 -0.00096 0.02030 D10 -3.09865 -0.00014 0.00184 -0.00280 -0.00093 -3.09958 D11 -3.12924 0.00001 0.00075 -0.00187 -0.00110 -3.13033 D12 0.03404 -0.00016 0.00048 -0.00156 -0.00107 0.03297 D13 -0.02074 0.00002 -0.00250 0.00388 0.00133 -0.01941 D14 3.08991 -0.00017 0.00276 -0.00080 0.00189 3.09180 D15 3.09972 0.00019 -0.00231 0.00357 0.00122 3.10095 D16 -0.07281 0.00000 0.00295 -0.00112 0.00178 -0.07102 D17 -0.17489 0.00004 -0.01108 -0.00781 -0.01912 -0.19402 D18 -2.29679 -0.00041 -0.01574 -0.00972 -0.02567 -2.32246 D19 1.88083 -0.00056 -0.02561 -0.01334 -0.03879 1.84205 D20 2.98829 -0.00014 -0.01132 -0.00751 -0.01908 2.96921 D21 0.86639 -0.00059 -0.01598 -0.00942 -0.02563 0.84076 D22 -1.23917 -0.00074 -0.02585 -0.01304 -0.03874 -1.27792 D23 0.00368 -0.00005 0.00191 -0.00293 -0.00100 0.00268 D24 3.14115 -0.00006 0.00072 -0.00215 -0.00144 3.13971 D25 -3.10591 0.00013 -0.00371 0.00187 -0.00175 -3.10766 D26 0.03156 0.00012 -0.00489 0.00264 -0.00218 0.02937 D27 -2.88419 0.00052 0.01363 0.00212 0.01579 -2.86840 D28 1.24469 -0.00011 0.00460 -0.00055 0.00401 1.24870 D29 -0.88843 0.00010 0.00803 0.00020 0.00824 -0.88019 D30 0.22601 0.00032 0.01905 -0.00266 0.01639 0.24240 D31 -1.92830 -0.00031 0.01002 -0.00532 0.00461 -1.92369 D32 2.22177 -0.00010 0.01345 -0.00458 0.00884 2.23061 D33 0.01295 0.00004 -0.00091 0.00120 0.00031 0.01325 D34 -3.13385 -0.00001 0.00088 -0.00111 -0.00024 -3.13410 D35 -3.12455 0.00005 0.00027 0.00044 0.00075 -3.12380 D36 0.01184 0.00000 0.00206 -0.00188 0.00020 0.01204 D37 -0.69388 0.00067 0.02276 0.01870 0.04144 -0.65244 D38 -2.66976 0.00035 0.03254 0.01404 0.04660 -2.62316 D39 -2.86881 0.00032 0.02441 0.01602 0.04037 -2.82844 D40 1.43849 0.00000 0.03419 0.01136 0.04553 1.48403 D41 1.43142 0.00047 0.02199 0.02120 0.04319 1.47461 D42 -0.54446 0.00015 0.03176 0.01654 0.04836 -0.49610 D43 0.95949 0.00058 0.00199 0.01502 0.01688 0.97637 D44 3.06877 0.00034 0.00173 0.01352 0.01512 3.08390 D45 -1.19879 0.00020 -0.00086 0.01572 0.01486 -1.18393 D46 -0.18607 -0.00074 -0.01559 -0.02257 -0.03810 -0.22417 D47 1.71656 -0.00015 -0.01378 -0.01911 -0.03298 1.68358 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.103923 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-1.359286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225174 0.507249 -0.034373 2 6 0 -3.498743 0.068444 0.340731 3 6 0 -4.501444 0.999693 0.646020 4 6 0 -4.222232 2.378714 0.547800 5 6 0 -2.946865 2.809844 0.171074 6 6 0 -1.945931 1.874353 -0.112362 7 1 0 -6.012432 -0.520138 0.973080 8 1 0 -1.449256 -0.221805 -0.264517 9 1 0 -3.705387 -0.998333 0.402700 10 6 0 -5.844514 0.565909 1.097277 11 6 0 -5.329781 3.356014 0.816665 12 1 0 -2.729401 3.874472 0.092849 13 1 0 -0.952286 2.214214 -0.398537 14 16 0 -7.167465 1.459351 0.192321 15 1 0 -5.108315 4.381366 0.456122 16 1 0 -5.600024 3.401877 1.889564 17 1 0 -5.958931 0.745025 2.189170 18 8 0 -6.487455 3.004340 0.051537 19 8 0 -8.275112 1.516506 1.145210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398296 0.000000 3 C 2.426281 1.402083 0.000000 4 C 2.798133 2.429746 1.410427 0.000000 5 C 2.421774 2.801540 2.432886 1.397983 0.000000 6 C 1.397509 2.424423 2.805498 2.423167 1.399053 7 H 4.051396 2.657993 2.167935 3.433515 4.596705 8 H 1.089282 2.156610 3.411302 3.887409 3.409320 9 H 2.156117 1.088372 2.164491 3.419449 3.889886 10 C 3.792584 2.514453 1.481769 2.493990 3.780140 11 C 4.298641 3.793064 2.503500 1.501356 2.528513 12 H 3.407142 3.890910 3.422059 2.161670 1.089423 13 H 2.160229 3.411055 3.893929 3.408102 2.158142 14 S 5.038267 3.926343 2.743137 3.105800 4.431450 15 H 4.854057 4.604926 3.440940 2.191840 2.687527 16 H 4.844586 4.233916 2.919549 2.178417 3.216048 17 H 4.352197 3.150716 2.137857 2.894677 4.172376 18 O 4.940636 4.199467 2.883793 2.401858 3.547942 19 O 6.245940 5.055470 3.841466 4.186423 5.568831 6 7 8 9 10 6 C 0.000000 7 H 4.842335 0.000000 8 H 2.159563 4.737428 0.000000 9 H 3.407829 2.424141 2.477560 0.000000 10 C 4.286514 1.105948 4.668326 2.739554 0.000000 11 C 3.809049 3.938913 5.387784 4.665872 2.851031 12 H 2.157872 5.555691 4.306502 4.979235 4.653965 13 H 1.088454 5.912960 2.489805 4.306043 5.374781 14 S 5.246854 2.421170 5.977700 4.250936 1.835043 15 H 4.075410 5.010930 5.924290 5.559876 3.938373 16 H 4.437728 4.048732 5.916080 5.016200 2.954692 17 H 4.761995 1.755670 5.224223 3.362920 1.112386 18 O 4.682860 3.673804 5.990939 4.887188 2.729998 19 O 6.462823 3.049143 7.183409 5.268598 2.610314 11 12 13 14 15 11 C 0.000000 12 H 2.748579 0.000000 13 H 4.684324 2.481139 0.000000 14 S 2.713710 5.053625 6.288672 0.000000 15 H 1.109227 2.459297 4.764407 3.584392 0.000000 16 H 1.107360 3.419358 5.314830 3.018429 1.804420 17 H 3.016101 4.961639 5.824194 2.440947 4.117035 18 O 1.431539 3.857694 5.609364 1.693879 1.990456 19 O 3.488081 6.117384 7.516232 1.462240 4.325606 16 17 18 19 16 H 0.000000 17 H 2.697673 0.000000 18 O 2.079402 3.154888 0.000000 19 O 3.356305 2.655133 2.570115 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 2.965650 -0.966272 -0.207075 2 6 0 1.689968 -1.503582 -0.009174 3 6 0 0.599589 -0.655557 0.231166 4 6 0 0.795765 0.741072 0.246937 5 6 0 2.073922 1.270950 0.047188 6 6 0 3.160372 0.417159 -0.171938 7 1 0 -0.834186 -2.280580 0.290571 8 1 0 3.809289 -1.631292 -0.387504 9 1 0 1.549055 -2.582504 -0.034178 10 6 0 -0.753902 -1.196994 0.496769 11 6 0 -0.397524 1.631139 0.441643 12 1 0 2.227535 2.349442 0.057209 13 1 0 4.155102 0.833458 -0.320060 14 16 0 -2.023052 -0.326104 -0.502328 15 1 0 -0.205557 2.689298 0.169924 16 1 0 -0.789256 1.590280 1.476594 17 1 0 -1.002143 -1.097123 1.576493 18 8 0 -1.435762 1.262423 -0.472368 19 8 0 -3.232245 -0.397523 0.316756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4083038 0.6922531 0.5689180 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 340.9789967179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000555 -0.000262 -0.000561 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784714474185E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 -0.000839283 -0.000764215 0.000282452 2 6 0.001013793 -0.000223936 -0.000124405 3 6 0.000547631 0.000379643 -0.000117997 4 6 -0.000161909 -0.000286332 0.000037127 5 6 0.001200159 -0.000501366 -0.000582938 6 6 -0.000558927 0.001170651 0.000160938 7 1 -0.000171617 0.000372243 -0.000105907 8 1 0.000090926 0.000073027 -0.000024996 9 1 -0.000074182 0.000098240 0.000056723 10 6 0.001275310 -0.001355262 0.000802370 11 6 -0.001796449 0.000909828 0.000373159 12 1 -0.000102780 0.000007667 0.000083250 13 1 0.000063260 -0.000100716 -0.000052941 14 16 -0.000742765 0.003657826 -0.000655559 15 1 0.000170063 0.000113238 0.000116419 16 1 0.000172375 0.000004395 0.000022117 17 1 -0.000356363 -0.000564598 -0.000041794 18 8 0.000604068 -0.002747547 -0.000892657 19 8 -0.000333310 -0.000242785 0.000664638 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657826 RMS 0.000832810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022318 RMS 0.000379905 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.89D-04 DEPred=-1.36D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.6516D+00 4.4401D-01 Trust test= 1.39D+00 RLast= 1.48D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00496 0.01558 0.01610 0.01812 0.01884 Eigenvalues --- 0.01972 0.01994 0.02044 0.02064 0.02211 Eigenvalues --- 0.02374 0.05195 0.06389 0.07257 0.07742 Eigenvalues --- 0.07874 0.10050 0.10666 0.11588 0.11828 Eigenvalues --- 0.15867 0.15999 0.16000 0.16016 0.16441 Eigenvalues --- 0.20520 0.21999 0.22256 0.23040 0.23518 Eigenvalues --- 0.24578 0.29293 0.31161 0.34737 0.34795 Eigenvalues --- 0.34905 0.35079 0.35276 0.35453 0.35536 Eigenvalues --- 0.35622 0.36761 0.36923 0.38581 0.43536 Eigenvalues --- 0.47399 0.51582 0.53288 0.61623 0.64136 Eigenvalues --- 1.05924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.33308111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05334 -1.30923 0.25589 Iteration 1 RMS(Cart)= 0.02105069 RMS(Int)= 0.00033152 Iteration 2 RMS(Cart)= 0.00037659 RMS(Int)= 0.00010268 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64240 -0.00068 -0.00208 -0.00157 -0.00364 2.63876 R2 2.64091 0.00059 0.00097 0.00215 0.00314 2.64405 R3 2.05844 0.00002 -0.00008 0.00004 -0.00003 2.05841 R4 2.64955 0.00034 0.00241 -0.00079 0.00160 2.65116 R5 2.05673 -0.00008 0.00005 -0.00025 -0.00020 2.05653 R6 2.66532 0.00013 -0.00154 -0.00048 -0.00202 2.66331 R7 2.80014 0.00058 0.00499 -0.00053 0.00445 2.80459 R8 2.64180 0.00055 0.00320 0.00036 0.00355 2.64535 R9 2.83715 0.00085 -0.00267 0.00040 -0.00223 2.83492 R10 2.64383 -0.00079 -0.00238 -0.00182 -0.00419 2.63964 R11 2.05871 -0.00002 0.00001 0.00008 0.00009 2.05880 R12 2.05688 0.00004 -0.00008 0.00014 0.00006 2.05694 R13 2.08994 -0.00033 0.00181 -0.00035 0.00146 2.09140 R14 3.46773 0.00171 -0.00214 0.00171 -0.00049 3.46724 R15 2.10210 -0.00010 0.00370 -0.00055 0.00315 2.10526 R16 2.09614 0.00010 -0.00035 -0.00006 -0.00041 2.09573 R17 2.09261 -0.00002 -0.00030 -0.00012 -0.00042 2.09219 R18 2.70522 -0.00025 -0.00276 0.00301 0.00028 2.70550 R19 3.20097 -0.00202 0.00324 -0.00321 0.00001 3.20097 R20 2.76323 0.00068 0.00244 0.00029 0.00273 2.76596 A1 2.09896 0.00009 -0.00015 0.00002 -0.00012 2.09884 A2 2.08912 0.00008 0.00165 0.00055 0.00219 2.09131 A3 2.09510 -0.00016 -0.00150 -0.00057 -0.00207 2.09303 A4 2.09594 -0.00011 -0.00014 0.00009 -0.00008 2.09586 A5 2.08954 0.00016 0.00086 0.00108 0.00196 2.09150 A6 2.09767 -0.00005 -0.00072 -0.00118 -0.00188 2.09579 A7 2.08595 0.00013 0.00108 0.00013 0.00124 2.08719 A8 2.11774 0.00009 -0.00231 -0.00262 -0.00480 2.11295 A9 2.07930 -0.00022 0.00123 0.00250 0.00356 2.08286 A10 2.09543 -0.00025 -0.00209 0.00009 -0.00199 2.09344 A11 2.06911 0.00021 0.00421 0.00102 0.00511 2.07422 A12 2.11824 0.00004 -0.00219 -0.00116 -0.00323 2.11501 A13 2.09563 0.00003 0.00110 -0.00002 0.00106 2.09669 A14 2.09767 -0.00014 -0.00210 -0.00095 -0.00304 2.09463 A15 2.08988 0.00011 0.00100 0.00097 0.00199 2.09187 A16 2.09422 0.00011 0.00023 -0.00029 -0.00005 2.09417 A17 2.09732 -0.00018 -0.00173 -0.00041 -0.00215 2.09517 A18 2.09163 0.00007 0.00150 0.00072 0.00221 2.09383 A19 1.97241 0.00026 -0.00336 -0.00003 -0.00328 1.96913 A20 1.93986 -0.00036 0.00909 0.00342 0.01211 1.95197 A21 1.92306 0.00040 -0.00583 0.00082 -0.00490 1.91815 A22 1.88944 0.00012 0.00019 -0.00210 -0.00176 1.88767 A23 1.82630 -0.00022 -0.00601 -0.00049 -0.00649 1.81981 A24 1.90871 -0.00019 0.00530 -0.00200 0.00333 1.91204 A25 1.97820 -0.00020 0.00098 0.00024 0.00127 1.97947 A26 1.96113 0.00011 0.00287 0.00074 0.00360 1.96473 A27 1.91872 -0.00031 -0.00163 -0.00320 -0.00497 1.91375 A28 1.90219 -0.00005 0.00346 -0.00036 0.00312 1.90531 A29 1.78730 0.00028 -0.00374 0.00182 -0.00182 1.78548 A30 1.90780 0.00019 -0.00274 0.00086 -0.00187 1.90593 A31 1.76771 0.00019 0.00097 0.00193 0.00228 1.77000 A32 1.81705 -0.00026 0.00426 -0.00293 0.00144 1.81849 A33 1.89928 0.00036 -0.00197 0.00293 0.00106 1.90034 A34 2.09936 0.00055 -0.00062 -0.00155 -0.00266 2.09670 D1 -0.00450 -0.00004 0.00089 -0.00183 -0.00095 -0.00544 D2 -3.13709 -0.00002 0.00036 -0.00020 0.00014 -3.13695 D3 3.13535 -0.00001 0.00078 -0.00072 0.00006 3.13541 D4 0.00276 0.00001 0.00025 0.00091 0.00115 0.00390 D5 -0.01239 0.00001 -0.00021 0.00231 0.00211 -0.01029 D6 3.13498 0.00004 0.00128 0.00015 0.00143 3.13641 D7 3.13095 -0.00001 -0.00010 0.00120 0.00109 3.13205 D8 -0.00486 0.00001 0.00139 -0.00096 0.00042 -0.00444 D9 0.02030 0.00003 -0.00209 0.00046 -0.00163 0.01867 D10 -3.09958 -0.00006 -0.00192 0.00008 -0.00189 -3.10147 D11 -3.13033 0.00001 -0.00154 -0.00116 -0.00270 -3.13303 D12 0.03297 -0.00008 -0.00138 -0.00155 -0.00296 0.03001 D13 -0.01941 0.00001 0.00268 0.00041 0.00309 -0.01632 D14 3.09180 -0.00015 0.00057 -0.00136 -0.00083 3.09097 D15 3.10095 0.00010 0.00248 0.00072 0.00324 3.10419 D16 -0.07102 -0.00005 0.00036 -0.00105 -0.00068 -0.07170 D17 -0.19402 -0.00030 -0.01445 -0.00977 -0.02424 -0.21825 D18 -2.32246 -0.00037 -0.01895 -0.00955 -0.02857 -2.35103 D19 1.84205 -0.00016 -0.02770 -0.00986 -0.03755 1.80450 D20 2.96921 -0.00040 -0.01428 -0.01012 -0.02447 2.94474 D21 0.84076 -0.00047 -0.01878 -0.00990 -0.02880 0.81196 D22 -1.27792 -0.00026 -0.02753 -0.01021 -0.03778 -1.31570 D23 0.00268 -0.00003 -0.00203 0.00007 -0.00197 0.00072 D24 3.13971 -0.00003 -0.00188 0.00073 -0.00115 3.13856 D25 -3.10766 0.00012 0.00007 0.00185 0.00190 -3.10575 D26 0.02937 0.00013 0.00021 0.00251 0.00272 0.03209 D27 -2.86840 0.00006 0.00963 0.00085 0.01053 -2.85786 D28 1.24870 0.00019 0.00186 0.00054 0.00241 1.25111 D29 -0.88019 0.00009 0.00455 0.00121 0.00589 -0.87430 D30 0.24240 -0.00011 0.00748 -0.00092 0.00658 0.24898 D31 -1.92369 0.00003 -0.00029 -0.00122 -0.00154 -1.92522 D32 2.23061 -0.00008 0.00240 -0.00055 0.00193 2.23254 D33 0.01325 0.00002 0.00079 -0.00144 -0.00064 0.01261 D34 -3.13410 0.00000 -0.00071 0.00072 0.00002 -3.13408 D35 -3.12380 0.00002 0.00065 -0.00209 -0.00144 -3.12524 D36 0.01204 -0.00001 -0.00085 0.00006 -0.00078 0.01125 D37 -0.65244 0.00035 0.03195 0.02004 0.05197 -0.60047 D38 -2.62316 -0.00003 0.03237 0.01712 0.04954 -2.57362 D39 -2.82844 0.00018 0.02998 0.01925 0.04922 -2.77922 D40 1.48403 -0.00020 0.03040 0.01634 0.04679 1.53081 D41 1.47461 0.00048 0.03420 0.02196 0.05608 1.53070 D42 -0.49610 0.00010 0.03462 0.01905 0.05365 -0.44245 D43 0.97637 0.00038 0.01676 0.01390 0.03056 1.00694 D44 3.08390 0.00016 0.01504 0.01367 0.02871 3.11261 D45 -1.18393 0.00032 0.01610 0.01452 0.03059 -1.15334 D46 -0.22417 -0.00060 -0.03212 -0.02260 -0.05470 -0.27887 D47 1.68358 -0.00069 -0.02766 -0.02404 -0.05176 1.63182 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.115484 0.001800 NO RMS Displacement 0.021007 0.001200 NO Predicted change in Energy=-8.280513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222661 0.508173 -0.025827 2 6 0 -3.495985 0.068688 0.342077 3 6 0 -4.502153 0.999584 0.640869 4 6 0 -4.225371 2.378182 0.545171 5 6 0 -2.946889 2.810019 0.172869 6 6 0 -1.944938 1.877225 -0.104874 7 1 0 -6.014825 -0.526488 0.931673 8 1 0 -1.442995 -0.218309 -0.251306 9 1 0 -3.703266 -0.997766 0.405596 10 6 0 -5.848013 0.557075 1.082985 11 6 0 -5.331307 3.358088 0.804432 12 1 0 -2.732501 3.875404 0.095798 13 1 0 -0.949825 2.216014 -0.387317 14 16 0 -7.184687 1.467758 0.216729 15 1 0 -5.109888 4.380270 0.435615 16 1 0 -5.610613 3.410320 1.874487 17 1 0 -5.951821 0.699879 2.182961 18 8 0 -6.483332 2.998762 0.034070 19 8 0 -8.259675 1.554217 1.206322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396372 0.000000 3 C 2.425294 1.402932 0.000000 4 C 2.798896 2.430435 1.409361 0.000000 5 C 2.421256 2.800899 2.432189 1.399860 0.000000 6 C 1.399171 2.424112 2.804591 2.423611 1.396837 7 H 4.045718 2.654508 2.168327 3.433458 4.595682 8 H 1.089264 2.156210 3.411405 3.888156 3.407696 9 H 2.155498 1.088266 2.164019 3.418932 3.889150 10 C 3.791442 2.513862 1.484123 2.497727 3.784255 11 C 4.298258 3.795041 2.505352 1.500175 2.526796 12 H 3.407781 3.890327 3.420396 2.161544 1.089471 13 H 2.160442 3.409686 3.893058 3.409551 2.157526 14 S 5.059776 3.947103 2.755915 3.113566 4.445505 15 H 4.852025 4.604691 3.441004 2.191513 2.685757 16 H 4.848903 4.241042 2.926114 2.179744 3.217342 17 H 4.338448 3.133431 2.137618 2.911990 4.186021 18 O 4.935579 4.195765 2.879234 2.396817 3.544195 19 O 6.249635 5.064233 3.840095 4.170329 5.556146 6 7 8 9 10 6 C 0.000000 7 H 4.839033 0.000000 8 H 2.159780 4.732446 0.000000 9 H 3.408499 2.417057 2.479496 0.000000 10 C 4.288100 1.106720 4.667520 2.734286 0.000000 11 C 3.806217 3.946305 5.387408 4.667231 2.861862 12 H 2.157138 5.554186 4.306018 4.978568 4.657495 13 H 1.088487 5.908915 2.487498 4.305640 5.376441 14 S 5.265554 2.420069 6.002408 4.270218 1.834786 15 H 4.071152 5.014106 5.921562 5.559025 3.947245 16 H 4.439079 4.068260 5.920725 5.022631 2.970495 17 H 4.761874 1.753188 5.205597 3.331219 1.114054 18 O 4.676983 3.667775 5.986317 4.882523 2.732342 19 O 6.457513 3.073128 7.192611 5.283430 2.612588 11 12 13 14 15 11 C 0.000000 12 H 2.742912 0.000000 13 H 4.682092 2.482924 0.000000 14 S 2.711782 5.062938 6.308587 0.000000 15 H 1.109012 2.454045 4.761024 3.582656 0.000000 16 H 1.107140 3.415196 5.316491 2.999902 1.806068 17 H 3.058016 4.980384 5.824514 2.444517 4.160210 18 O 1.431689 3.852407 5.604460 1.693882 1.989007 19 O 3.462775 6.096788 7.510764 1.463683 4.301363 16 17 18 19 16 H 0.000000 17 H 2.749194 0.000000 18 O 2.078016 3.191410 0.000000 19 O 3.302891 2.647623 2.572213 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 2.973436 -0.958765 -0.198237 2 6 0 1.699731 -1.501240 -0.015886 3 6 0 0.603113 -0.658042 0.217917 4 6 0 0.792258 0.738312 0.244722 5 6 0 2.072119 1.273806 0.058149 6 6 0 3.162241 0.426948 -0.155434 7 1 0 -0.822908 -2.291458 0.225483 8 1 0 3.822845 -1.617702 -0.373742 9 1 0 1.561404 -2.580253 -0.046207 10 6 0 -0.750888 -1.213328 0.464816 11 6 0 -0.402021 1.626982 0.430432 12 1 0 2.219140 2.353167 0.075838 13 1 0 4.157387 0.845881 -0.293212 14 16 0 -2.037864 -0.327021 -0.496741 15 1 0 -0.211044 2.684707 0.157206 16 1 0 -0.807002 1.584944 1.459986 17 1 0 -0.991801 -1.156521 1.551025 18 8 0 -1.428587 1.253490 -0.494987 19 8 0 -3.224177 -0.378298 0.359063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4133976 0.6907122 0.5678799 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 340.9375283847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000834 -0.000210 -0.000550 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786303269620E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120088 0.000019974 -0.000080347 2 6 0.000362949 -0.000378652 0.000186759 3 6 -0.001604091 0.000408280 0.000044622 4 6 0.001239941 -0.000647478 -0.000256958 5 6 -0.000036577 0.000110566 -0.000090196 6 6 0.000103408 -0.000081100 0.000049258 7 1 -0.000177793 0.000690414 -0.000387121 8 1 0.000049300 -0.000000101 -0.000004618 9 1 -0.000001187 -0.000019106 -0.000041328 10 6 0.002305668 -0.001480842 0.001752927 11 6 -0.002555455 0.000759337 0.000207294 12 1 0.000018408 0.000012776 0.000029787 13 1 0.000038007 -0.000022295 -0.000051029 14 16 -0.000617271 0.004093172 -0.000382761 15 1 0.000404736 0.000268332 0.000339206 16 1 0.000516842 0.000154322 0.000186072 17 1 -0.000531554 -0.000100767 -0.000820809 18 8 -0.000376544 -0.003384691 -0.000803041 19 8 0.000741125 -0.000402140 0.000122285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093172 RMS 0.000986137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835898 RMS 0.000425601 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.59D-04 DEPred=-8.28D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.6516D+00 5.2505D-01 Trust test= 1.92D+00 RLast= 1.75D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.01546 0.01559 0.01780 0.01829 Eigenvalues --- 0.01977 0.01996 0.02036 0.02065 0.02210 Eigenvalues --- 0.02375 0.05150 0.06444 0.07242 0.07638 Eigenvalues --- 0.07887 0.10148 0.10827 0.11595 0.11751 Eigenvalues --- 0.15576 0.16000 0.16000 0.16017 0.16529 Eigenvalues --- 0.20840 0.21999 0.22171 0.22876 0.23795 Eigenvalues --- 0.24543 0.28577 0.30608 0.34735 0.34797 Eigenvalues --- 0.34893 0.35086 0.35408 0.35534 0.35578 Eigenvalues --- 0.35857 0.36924 0.37249 0.38611 0.43070 Eigenvalues --- 0.50011 0.51583 0.51776 0.61827 0.71674 Eigenvalues --- 1.08523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.61872334D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.71511 -2.23254 0.49928 0.01815 Iteration 1 RMS(Cart)= 0.03565664 RMS(Int)= 0.00100659 Iteration 2 RMS(Cart)= 0.00113333 RMS(Int)= 0.00033093 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63876 0.00018 -0.00502 0.00101 -0.00397 2.63479 R2 2.64405 0.00002 0.00478 -0.00182 0.00305 2.64710 R3 2.05841 0.00004 0.00005 -0.00006 -0.00001 2.05840 R4 2.65116 0.00060 0.00166 0.00375 0.00536 2.65652 R5 2.05653 0.00002 -0.00043 0.00048 0.00005 2.05657 R6 2.66331 -0.00001 -0.00210 -0.00147 -0.00352 2.65978 R7 2.80459 -0.00081 0.00457 -0.00112 0.00345 2.80804 R8 2.64535 0.00014 0.00428 0.00067 0.00491 2.65027 R9 2.83492 0.00130 -0.00108 0.00117 0.00024 2.83516 R10 2.63964 0.00019 -0.00580 0.00118 -0.00458 2.63506 R11 2.05880 0.00001 0.00007 0.00022 0.00029 2.05910 R12 2.05694 0.00004 0.00021 -0.00011 0.00010 2.05704 R13 2.09140 -0.00060 0.00032 0.00001 0.00033 2.09173 R14 3.46724 0.00114 0.00377 0.00011 0.00373 3.47097 R15 2.10526 -0.00077 0.00237 -0.00092 0.00145 2.10670 R16 2.09573 0.00022 -0.00022 -0.00020 -0.00042 2.09531 R17 2.09219 0.00006 -0.00047 -0.00009 -0.00056 2.09163 R18 2.70550 0.00016 0.00109 -0.00142 -0.00028 2.70522 R19 3.20097 -0.00284 -0.00419 -0.00245 -0.00676 3.19422 R20 2.76596 -0.00049 0.00297 0.00000 0.00297 2.76893 A1 2.09884 0.00000 -0.00005 -0.00025 -0.00028 2.09856 A2 2.09131 0.00003 0.00289 0.00055 0.00342 2.09474 A3 2.09303 -0.00003 -0.00283 -0.00030 -0.00315 2.08989 A4 2.09586 0.00000 -0.00016 0.00075 0.00048 2.09633 A5 2.09150 -0.00001 0.00295 -0.00102 0.00199 2.09349 A6 2.09579 0.00002 -0.00281 0.00030 -0.00245 2.09333 A7 2.08719 -0.00013 0.00152 -0.00161 0.00000 2.08719 A8 2.11295 -0.00001 -0.00624 -0.00133 -0.00712 2.10582 A9 2.08286 0.00014 0.00472 0.00288 0.00707 2.08992 A10 2.09344 0.00009 -0.00232 0.00072 -0.00157 2.09186 A11 2.07422 -0.00028 0.00566 -0.00058 0.00464 2.07886 A12 2.11501 0.00019 -0.00355 -0.00010 -0.00327 2.11174 A13 2.09669 0.00001 0.00120 0.00041 0.00152 2.09820 A14 2.09463 0.00000 -0.00405 0.00004 -0.00396 2.09066 A15 2.09187 -0.00001 0.00286 -0.00045 0.00245 2.09432 A16 2.09417 0.00003 -0.00011 -0.00002 -0.00009 2.09408 A17 2.09517 -0.00005 -0.00287 -0.00048 -0.00337 2.09181 A18 2.09383 0.00002 0.00298 0.00049 0.00345 2.09729 A19 1.96913 0.00018 -0.00171 -0.00176 -0.00308 1.96605 A20 1.95197 -0.00033 0.01314 0.00437 0.01632 1.96829 A21 1.91815 0.00060 -0.00272 0.00018 -0.00220 1.91595 A22 1.88767 -0.00005 -0.00356 -0.00306 -0.00614 1.88153 A23 1.81981 0.00007 -0.00770 0.00247 -0.00533 1.81448 A24 1.91204 -0.00048 0.00105 -0.00248 -0.00129 1.91075 A25 1.97947 -0.00025 0.00117 -0.00109 0.00031 1.97978 A26 1.96473 -0.00020 0.00357 -0.00088 0.00267 1.96740 A27 1.91375 -0.00023 -0.00859 -0.00089 -0.00997 1.90378 A28 1.90531 -0.00015 0.00267 -0.00166 0.00100 1.90630 A29 1.78548 0.00046 0.00072 0.00181 0.00282 1.78830 A30 1.90593 0.00046 0.00003 0.00315 0.00320 1.90914 A31 1.77000 0.00045 0.00283 0.00122 0.00205 1.77204 A32 1.81849 -0.00085 -0.00079 -0.00424 -0.00472 1.81377 A33 1.90034 0.00030 0.00595 -0.00105 0.00529 1.90563 A34 2.09670 0.00022 -0.00384 -0.00254 -0.00802 2.08868 D1 -0.00544 0.00000 -0.00174 0.00275 0.00098 -0.00447 D2 -3.13695 -0.00002 0.00000 -0.00035 -0.00039 -3.13734 D3 3.13541 0.00000 -0.00014 0.00126 0.00112 3.13653 D4 0.00390 -0.00002 0.00160 -0.00183 -0.00025 0.00365 D5 -0.01029 -0.00002 0.00357 -0.00288 0.00069 -0.00959 D6 3.13641 0.00002 0.00220 -0.00003 0.00218 3.13859 D7 3.13205 -0.00002 0.00196 -0.00139 0.00055 3.13260 D8 -0.00444 0.00002 0.00060 0.00145 0.00204 -0.00240 D9 0.01867 0.00001 -0.00237 -0.00101 -0.00336 0.01531 D10 -3.10147 -0.00001 -0.00283 0.00220 -0.00075 -3.10222 D11 -3.13303 0.00003 -0.00408 0.00208 -0.00196 -3.13499 D12 0.03001 0.00001 -0.00454 0.00529 0.00064 0.03066 D13 -0.01632 -0.00001 0.00471 -0.00059 0.00412 -0.01220 D14 3.09097 -0.00007 -0.00251 0.00059 -0.00200 3.08896 D15 3.10419 0.00001 0.00502 -0.00379 0.00136 3.10555 D16 -0.07170 -0.00006 -0.00220 -0.00261 -0.00476 -0.07647 D17 -0.21825 -0.00046 -0.03127 -0.01616 -0.04752 -0.26577 D18 -2.35103 -0.00028 -0.03514 -0.01412 -0.04943 -2.40046 D19 1.80450 0.00012 -0.04340 -0.01405 -0.05738 1.74711 D20 2.94474 -0.00048 -0.03168 -0.01291 -0.04482 2.89992 D21 0.81196 -0.00030 -0.03556 -0.01087 -0.04674 0.76523 D22 -1.31570 0.00011 -0.04381 -0.01080 -0.05468 -1.37038 D23 0.00072 -0.00001 -0.00293 0.00049 -0.00247 -0.00176 D24 3.13856 -0.00001 -0.00126 0.00000 -0.00128 3.13728 D25 -3.10575 0.00007 0.00430 -0.00072 0.00360 -3.10215 D26 0.03209 0.00007 0.00597 -0.00120 0.00479 0.03689 D27 -2.85786 -0.00022 0.00940 0.00149 0.01103 -2.84684 D28 1.25111 0.00034 0.00190 0.00533 0.00725 1.25837 D29 -0.87430 0.00005 0.00554 0.00253 0.00843 -0.86587 D30 0.24898 -0.00029 0.00211 0.00270 0.00487 0.25386 D31 -1.92522 0.00027 -0.00539 0.00654 0.00110 -1.92413 D32 2.23254 -0.00002 -0.00174 0.00374 0.00228 2.23482 D33 0.01261 0.00002 -0.00122 0.00127 0.00007 0.01269 D34 -3.13408 -0.00001 0.00012 -0.00158 -0.00144 -3.13552 D35 -3.12524 0.00002 -0.00287 0.00175 -0.00111 -3.12634 D36 0.01125 -0.00002 -0.00152 -0.00109 -0.00262 0.00864 D37 -0.60047 0.00009 0.06687 0.02204 0.08887 -0.51160 D38 -2.57362 -0.00012 0.05966 0.02412 0.08397 -2.48966 D39 -2.77922 0.00012 0.06264 0.02351 0.08614 -2.69308 D40 1.53081 -0.00009 0.05544 0.02559 0.08123 1.61204 D41 1.53070 0.00031 0.07304 0.02348 0.09623 1.62693 D42 -0.44245 0.00010 0.06584 0.02556 0.09133 -0.35113 D43 1.00694 0.00018 0.04362 0.01446 0.05774 1.06467 D44 3.11261 0.00004 0.04136 0.01377 0.05500 -3.11557 D45 -1.15334 0.00028 0.04480 0.01406 0.05885 -1.09449 D46 -0.27887 -0.00034 -0.07353 -0.02400 -0.09734 -0.37621 D47 1.63182 -0.00099 -0.07121 -0.02852 -0.09991 1.53191 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.201059 0.001800 NO RMS Displacement 0.035527 0.001200 NO Predicted change in Energy=-9.739340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.218016 0.510025 -0.012129 2 6 0 -3.491738 0.069005 0.344417 3 6 0 -4.505416 0.999555 0.632038 4 6 0 -4.230967 2.376938 0.539613 5 6 0 -2.947499 2.810255 0.176514 6 6 0 -1.942648 1.881213 -0.090974 7 1 0 -6.022140 -0.532157 0.862881 8 1 0 -1.432392 -0.212318 -0.230084 9 1 0 -3.699390 -0.997392 0.408080 10 6 0 -5.852869 0.543531 1.061519 11 6 0 -5.338311 3.359694 0.782278 12 1 0 -2.737361 3.876783 0.101374 13 1 0 -0.945246 2.218548 -0.367220 14 16 0 -7.211130 1.483501 0.258236 15 1 0 -5.114523 4.378106 0.405225 16 1 0 -5.629053 3.421554 1.848457 17 1 0 -5.945170 0.630312 2.169117 18 8 0 -6.477024 2.984061 0.000269 19 8 0 -8.219852 1.615880 1.312718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394271 0.000000 3 C 2.426271 1.405771 0.000000 4 C 2.800314 2.431279 1.407497 0.000000 5 C 2.420494 2.799793 2.431716 1.402461 0.000000 6 C 1.400786 2.423499 2.804969 2.424827 1.394415 7 H 4.040191 2.652006 2.167921 3.431565 4.593064 8 H 1.089261 2.156410 3.413996 3.889564 3.405410 9 H 2.154844 1.088290 2.165094 3.418476 3.888077 10 C 3.790251 2.512837 1.485948 2.502865 3.789782 11 C 4.299760 3.798708 2.507298 1.500302 2.526819 12 H 3.408469 3.889387 3.418488 2.161584 1.089626 13 H 2.159881 3.407578 3.893491 3.412242 2.157494 14 S 5.094305 3.980214 2.773954 3.123904 4.466039 15 H 4.850360 4.604941 3.440503 2.191667 2.684485 16 H 4.855302 4.250863 2.933993 2.181500 3.218667 17 H 4.320183 3.108685 2.138187 2.940149 4.208165 18 O 4.925460 4.186636 2.867862 2.388360 3.538194 19 O 6.245012 5.068085 3.826253 4.133776 5.524056 6 7 8 9 10 6 C 0.000000 7 H 4.834920 0.000000 8 H 2.159302 4.728917 0.000000 9 H 3.409042 2.412147 2.482514 0.000000 10 C 4.290392 1.106894 4.666923 2.727435 0.000000 11 C 3.805128 3.952293 5.388910 4.670148 2.876372 12 H 2.156587 5.550533 4.305062 4.977665 4.662492 13 H 1.088539 5.903760 2.482988 4.304495 5.378824 14 S 5.295000 2.417058 6.042192 4.302279 1.836758 15 H 4.067122 5.014370 5.918927 5.558650 3.959778 16 H 4.441129 4.093618 5.927675 5.032432 2.992053 17 H 4.763712 1.750288 5.179899 3.285453 1.114819 18 O 4.667458 3.648946 5.976472 4.871707 2.733497 19 O 6.437705 3.105858 7.196677 5.299258 2.610678 11 12 13 14 15 11 C 0.000000 12 H 2.737873 0.000000 13 H 4.682155 2.486162 0.000000 14 S 2.702253 5.076122 6.339779 0.000000 15 H 1.108789 2.448376 4.758490 3.577165 0.000000 16 H 1.106841 3.409020 5.319257 2.964426 1.806282 17 H 3.121078 5.010506 5.827069 2.445823 4.224601 18 O 1.431539 3.846069 5.596573 1.690307 1.990920 19 O 3.409624 6.052829 7.490346 1.465256 4.253999 16 17 18 19 16 H 0.000000 17 H 2.827328 0.000000 18 O 2.079965 3.244519 0.000000 19 O 3.203079 2.622774 2.575245 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 2.985887 -0.945105 -0.183199 2 6 0 1.714925 -1.496629 -0.026773 3 6 0 0.606146 -0.661437 0.195163 4 6 0 0.785039 0.733934 0.239713 5 6 0 2.067034 1.278976 0.077498 6 6 0 3.164484 0.443053 -0.125554 7 1 0 -0.807373 -2.303274 0.116308 8 1 0 3.844692 -1.593943 -0.350385 9 1 0 1.582176 -2.575989 -0.068450 10 6 0 -0.745626 -1.238710 0.413133 11 6 0 -0.414827 1.618574 0.408945 12 1 0 2.203646 2.359570 0.108154 13 1 0 4.159965 0.866722 -0.245711 14 16 0 -2.061657 -0.327326 -0.487489 15 1 0 -0.223870 2.676977 0.139255 16 1 0 -0.838567 1.573543 1.430470 17 1 0 -0.979994 -1.249314 1.502987 18 8 0 -1.416842 1.234324 -0.538485 19 8 0 -3.199723 -0.348452 0.435189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4206913 0.6891251 0.5672799 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 340.9710862666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001019 -0.000342 -0.001110 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788211576088E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699903 0.000460529 -0.000182076 2 6 -0.001049269 0.000193655 0.000437438 3 6 -0.002320459 -0.000706643 0.000196877 4 6 0.002540249 -0.000375927 -0.000521042 5 6 -0.001500251 0.000706744 0.000513023 6 6 0.000642735 -0.000898574 -0.000210612 7 1 -0.000027090 0.000665542 -0.000613582 8 1 -0.000085923 -0.000163023 0.000036699 9 1 0.000072643 0.000014151 -0.000067221 10 6 0.002548201 -0.001464550 0.001785828 11 6 -0.001661922 0.000506486 -0.000019206 12 1 0.000154751 -0.000065694 -0.000031591 13 1 -0.000017292 0.000185480 0.000030863 14 16 -0.000196655 0.003305315 0.000050022 15 1 0.000405078 0.000276377 0.000375247 16 1 0.000556699 0.000234647 0.000261511 17 1 -0.000481360 0.000515222 -0.001108116 18 8 -0.001597420 -0.003012887 -0.000408772 19 8 0.001317384 -0.000376850 -0.000525290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305315 RMS 0.001045995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742302 RMS 0.000489750 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.91D-04 DEPred=-9.74D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.6516D+00 9.1207D-01 Trust test= 1.96D+00 RLast= 3.04D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.01534 0.01561 0.01768 0.01829 Eigenvalues --- 0.01975 0.01998 0.02035 0.02067 0.02211 Eigenvalues --- 0.02376 0.05083 0.06445 0.07244 0.07604 Eigenvalues --- 0.07979 0.10107 0.10833 0.11476 0.11759 Eigenvalues --- 0.15272 0.16000 0.16000 0.16022 0.16352 Eigenvalues --- 0.20567 0.22000 0.22110 0.22830 0.23776 Eigenvalues --- 0.24672 0.28678 0.30336 0.34736 0.34797 Eigenvalues --- 0.34891 0.35087 0.35464 0.35537 0.35584 Eigenvalues --- 0.36376 0.36955 0.37190 0.38764 0.42807 Eigenvalues --- 0.50412 0.51582 0.52069 0.61446 0.71949 Eigenvalues --- 1.10459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.50230179D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22415 -1.35726 -1.41247 2.08635 -0.54078 Iteration 1 RMS(Cart)= 0.03020196 RMS(Int)= 0.00070468 Iteration 2 RMS(Cart)= 0.00082746 RMS(Int)= 0.00012167 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 0.00069 -0.00155 0.00089 -0.00065 2.63414 R2 2.64710 -0.00012 0.00205 -0.00113 0.00097 2.64807 R3 2.05840 0.00004 0.00003 -0.00001 0.00002 2.05842 R4 2.65652 -0.00053 0.00272 -0.00183 0.00086 2.65739 R5 2.05657 -0.00003 0.00009 -0.00022 -0.00013 2.05644 R6 2.65978 0.00029 -0.00247 0.00226 -0.00017 2.65962 R7 2.80804 -0.00188 -0.00300 -0.00021 -0.00321 2.80483 R8 2.65027 -0.00075 0.00111 -0.00150 -0.00041 2.64985 R9 2.83516 0.00111 0.00286 0.00066 0.00360 2.83876 R10 2.63506 0.00085 -0.00179 0.00144 -0.00032 2.63474 R11 2.05910 -0.00003 0.00043 -0.00043 0.00000 2.05910 R12 2.05704 0.00003 0.00015 -0.00012 0.00004 2.05708 R13 2.09173 -0.00053 -0.00096 -0.00015 -0.00111 2.09062 R14 3.47097 0.00041 0.00368 0.00192 0.00553 3.47650 R15 2.10670 -0.00102 -0.00268 -0.00015 -0.00282 2.10388 R16 2.09531 0.00021 -0.00030 -0.00002 -0.00032 2.09499 R17 2.09163 0.00012 -0.00032 0.00010 -0.00021 2.09142 R18 2.70522 0.00080 0.00453 -0.00283 0.00170 2.70692 R19 3.19422 -0.00274 -0.01002 -0.00169 -0.01177 3.18244 R20 2.76893 -0.00132 0.00027 -0.00002 0.00025 2.76919 A1 2.09856 -0.00004 -0.00020 0.00015 -0.00003 2.09853 A2 2.09474 -0.00017 0.00156 -0.00151 0.00004 2.09478 A3 2.08989 0.00021 -0.00136 0.00136 -0.00001 2.08988 A4 2.09633 0.00011 0.00090 0.00072 0.00157 2.09790 A5 2.09349 -0.00014 0.00089 -0.00127 -0.00036 2.09313 A6 2.09333 0.00003 -0.00178 0.00055 -0.00121 2.09212 A7 2.08719 -0.00024 -0.00166 -0.00112 -0.00273 2.08446 A8 2.10582 -0.00024 -0.00567 -0.00120 -0.00665 2.09918 A9 2.08992 0.00047 0.00727 0.00231 0.00931 2.09923 A10 2.09186 0.00049 0.00133 0.00082 0.00216 2.09402 A11 2.07886 -0.00064 0.00001 0.00016 -0.00002 2.07883 A12 2.11174 0.00015 -0.00141 -0.00101 -0.00225 2.10949 A13 2.09820 -0.00018 0.00018 -0.00037 -0.00022 2.09798 A14 2.09066 0.00026 -0.00152 0.00154 0.00004 2.09070 A15 2.09432 -0.00008 0.00134 -0.00117 0.00018 2.09450 A16 2.09408 -0.00014 -0.00055 -0.00021 -0.00074 2.09333 A17 2.09181 0.00026 -0.00126 0.00155 0.00028 2.09209 A18 2.09729 -0.00012 0.00182 -0.00135 0.00046 2.09775 A19 1.96605 0.00002 -0.00101 -0.00103 -0.00185 1.96420 A20 1.96829 -0.00019 0.00868 0.00114 0.00950 1.97779 A21 1.91595 0.00049 0.00326 -0.00090 0.00242 1.91838 A22 1.88153 -0.00010 -0.00705 0.00036 -0.00651 1.87502 A23 1.81448 0.00039 0.00261 0.00361 0.00598 1.82046 A24 1.91075 -0.00060 -0.00744 -0.00309 -0.01037 1.90038 A25 1.97978 -0.00014 -0.00062 -0.00050 -0.00094 1.97884 A26 1.96740 -0.00038 -0.00005 -0.00139 -0.00146 1.96594 A27 1.90378 -0.00006 -0.00815 0.00187 -0.00644 1.89734 A28 1.90630 -0.00018 -0.00316 -0.00059 -0.00385 1.90245 A29 1.78830 0.00045 0.00687 0.00041 0.00732 1.79562 A30 1.90914 0.00042 0.00601 0.00045 0.00648 1.91562 A31 1.77204 0.00060 0.00148 0.00150 0.00231 1.77435 A32 1.81377 -0.00096 -0.01089 0.00063 -0.01015 1.80361 A33 1.90563 0.00013 0.00559 -0.00085 0.00500 1.91063 A34 2.08868 -0.00008 -0.00905 0.00080 -0.00864 2.08003 D1 -0.00447 -0.00001 -0.00036 0.00007 -0.00028 -0.00475 D2 -3.13734 -0.00001 -0.00095 0.00049 -0.00045 -3.13779 D3 3.13653 -0.00001 0.00005 -0.00065 -0.00060 3.13593 D4 0.00365 -0.00002 -0.00054 -0.00023 -0.00076 0.00289 D5 -0.00959 0.00000 0.00105 -0.00112 -0.00008 -0.00967 D6 3.13859 -0.00001 0.00017 -0.00021 -0.00002 3.13857 D7 3.13260 0.00000 0.00064 -0.00040 0.00023 3.13283 D8 -0.00240 -0.00001 -0.00024 0.00051 0.00029 -0.00212 D9 0.01531 0.00002 -0.00013 0.00035 0.00024 0.01556 D10 -3.10222 0.00004 0.00276 0.00054 0.00331 -3.09891 D11 -3.13499 0.00002 0.00047 -0.00008 0.00041 -3.13458 D12 0.03066 0.00004 0.00336 0.00012 0.00348 0.03414 D13 -0.01220 -0.00001 -0.00014 0.00026 0.00013 -0.01207 D14 3.08896 0.00001 -0.00226 -0.00086 -0.00304 3.08592 D15 3.10555 -0.00004 -0.00317 0.00002 -0.00316 3.10239 D16 -0.07647 -0.00002 -0.00529 -0.00110 -0.00633 -0.08280 D17 -0.26577 -0.00043 -0.03742 -0.00777 -0.04530 -0.31107 D18 -2.40046 -0.00018 -0.03413 -0.00833 -0.04247 -2.44293 D19 1.74711 0.00037 -0.03311 -0.00448 -0.03747 1.70965 D20 2.89992 -0.00040 -0.03442 -0.00753 -0.04203 2.85788 D21 0.76523 -0.00015 -0.03112 -0.00809 -0.03921 0.72602 D22 -1.37038 0.00040 -0.03010 -0.00424 -0.03420 -1.40459 D23 -0.00176 0.00000 0.00085 -0.00130 -0.00047 -0.00223 D24 3.13728 0.00001 0.00158 -0.00102 0.00054 3.13782 D25 -3.10215 0.00000 0.00283 -0.00018 0.00271 -3.09944 D26 0.03689 0.00001 0.00357 0.00009 0.00372 0.04061 D27 -2.84684 -0.00032 0.00248 0.00368 0.00614 -2.84069 D28 1.25837 0.00035 0.00735 0.00602 0.01332 1.27168 D29 -0.86587 0.00011 0.00553 0.00507 0.01058 -0.85529 D30 0.25386 -0.00029 0.00043 0.00259 0.00304 0.25690 D31 -1.92413 0.00037 0.00530 0.00494 0.01022 -1.91391 D32 2.23482 0.00014 0.00348 0.00398 0.00749 2.24231 D33 0.01269 0.00001 -0.00128 0.00173 0.00045 0.01314 D34 -3.13552 0.00002 -0.00043 0.00082 0.00039 -3.13513 D35 -3.12634 0.00000 -0.00203 0.00145 -0.00056 -3.12690 D36 0.00864 0.00001 -0.00118 0.00054 -0.00062 0.00802 D37 -0.51160 -0.00001 0.06255 0.01051 0.07322 -0.43838 D38 -2.48966 -0.00005 0.05949 0.01069 0.07034 -2.41932 D39 -2.69308 0.00016 0.06301 0.01078 0.07391 -2.61918 D40 1.61204 0.00012 0.05995 0.01096 0.07103 1.68307 D41 1.62693 0.00005 0.06745 0.00790 0.07529 1.70223 D42 -0.35113 0.00001 0.06440 0.00807 0.07241 -0.27871 D43 1.06467 -0.00013 0.04269 0.00046 0.04293 1.10760 D44 -3.11557 -0.00008 0.04201 0.00097 0.04274 -3.07283 D45 -1.09449 0.00011 0.04406 0.00068 0.04477 -1.04972 D46 -0.37621 -0.00001 -0.06992 -0.00704 -0.07683 -0.45304 D47 1.53191 -0.00076 -0.07941 -0.00597 -0.08541 1.44650 Item Value Threshold Converged? Maximum Force 0.002742 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.173012 0.001800 NO RMS Displacement 0.030137 0.001200 NO Predicted change in Energy=-1.314959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215753 0.512022 -0.000347 2 6 0 -3.491865 0.070275 0.345240 3 6 0 -4.510482 0.998808 0.624027 4 6 0 -4.234886 2.375937 0.532570 5 6 0 -2.949389 2.811349 0.180157 6 6 0 -1.940830 1.883899 -0.077835 7 1 0 -6.027687 -0.534733 0.803365 8 1 0 -1.427509 -0.209777 -0.210559 9 1 0 -3.698878 -0.996264 0.407379 10 6 0 -5.854779 0.530985 1.044750 11 6 0 -5.346308 3.360376 0.761145 12 1 0 -2.740369 3.878223 0.106820 13 1 0 -0.941409 2.222222 -0.345517 14 16 0 -7.229542 1.496073 0.294369 15 1 0 -5.119696 4.376177 0.379264 16 1 0 -5.639049 3.432717 1.826002 17 1 0 -5.943483 0.579811 2.153461 18 8 0 -6.476792 2.968043 -0.026233 19 8 0 -8.172038 1.660952 1.404272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393926 0.000000 3 C 2.427464 1.406228 0.000000 4 C 2.799121 2.429661 1.407410 0.000000 5 C 2.420270 2.799110 2.432968 1.402242 0.000000 6 C 1.401297 2.423620 2.806975 2.424333 1.394243 7 H 4.033917 2.646943 2.164676 3.429208 4.589180 8 H 1.089271 2.156132 3.414957 3.888383 3.405287 9 H 2.154257 1.088219 2.164706 3.416829 3.887323 10 C 3.786172 2.506977 1.484251 2.508033 3.793267 11 C 4.300391 3.799566 2.508866 1.502206 2.526697 12 H 3.408521 3.888709 3.419332 2.161413 1.089627 13 H 2.160528 3.407763 3.895515 3.411988 2.157635 14 S 5.117939 4.000715 2.783745 3.130314 4.479141 15 H 4.848576 4.603454 3.440592 2.192567 2.683014 16 H 4.856435 4.255476 2.939782 2.182068 3.213903 17 H 4.305747 3.088645 2.137340 2.961868 4.223540 18 O 4.918248 4.176702 2.857814 2.385160 3.536908 19 O 6.226582 5.055277 3.801870 4.095392 5.486159 6 7 8 9 10 6 C 0.000000 7 H 4.829979 0.000000 8 H 2.159767 4.721787 0.000000 9 H 3.409032 2.406900 2.481839 0.000000 10 C 4.290638 1.106309 4.661035 2.717838 0.000000 11 C 3.805411 3.954483 5.389544 4.671133 2.888672 12 H 2.156545 5.546694 4.305354 4.976916 4.667254 13 H 1.088558 5.898386 2.483772 4.304549 5.379064 14 S 5.315959 2.414065 6.068646 4.323206 1.839685 15 H 4.065167 5.012121 5.917019 5.557215 3.970985 16 H 4.438497 4.115518 5.928947 5.039110 3.012797 17 H 4.764511 1.752729 5.158107 3.251318 1.113325 18 O 4.664009 3.627585 5.968900 4.860098 2.733708 19 O 6.408924 3.127358 7.183034 5.297524 2.603031 11 12 13 14 15 11 C 0.000000 12 H 2.736279 0.000000 13 H 4.682225 2.486605 0.000000 14 S 2.690739 5.085517 6.362183 0.000000 15 H 1.108620 2.446095 4.756355 3.571227 0.000000 16 H 1.106730 3.399471 5.314942 2.937033 1.803578 17 H 3.166497 5.032713 5.827792 2.439203 4.270691 18 O 1.432439 3.847984 5.594520 1.684077 1.997243 19 O 3.359524 6.008552 7.460482 1.465390 4.211874 16 17 18 19 16 H 0.000000 17 H 2.887730 0.000000 18 O 2.085308 3.277062 0.000000 19 O 3.119783 2.587781 2.574625 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 2.992988 -0.934547 -0.169520 2 6 0 1.722292 -1.491894 -0.036375 3 6 0 0.605399 -0.664097 0.175235 4 6 0 0.779729 0.731306 0.232349 5 6 0 2.061089 1.283613 0.093227 6 6 0 3.165270 0.454336 -0.099123 7 1 0 -0.795025 -2.307824 0.024255 8 1 0 3.856830 -1.578867 -0.328078 9 1 0 1.594753 -2.571364 -0.088320 10 6 0 -0.740312 -1.258772 0.371262 11 6 0 -0.426874 1.612806 0.386272 12 1 0 2.192030 2.364560 0.134412 13 1 0 4.160675 0.882976 -0.201073 14 16 0 -2.079292 -0.326586 -0.478799 15 1 0 -0.234640 2.671930 0.121052 16 1 0 -0.859454 1.568977 1.404017 17 1 0 -0.975004 -1.315933 1.458067 18 8 0 -1.411321 1.216309 -0.575775 19 8 0 -3.167301 -0.327007 0.502835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4236583 0.6894019 0.5680553 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 341.1249812271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000363 -0.000428 -0.000918 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789400404432E-01 A.U. after 16 cycles NFock= 15 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 0.000904142 0.000847540 -0.000240154 2 6 -0.000848308 0.000079796 0.000318942 3 6 -0.000858474 -0.000432446 0.000032241 4 6 0.000942975 0.000241905 -0.000267759 5 6 -0.001230957 0.000611850 0.000503765 6 6 0.000598689 -0.001251222 -0.000186077 7 1 0.000067785 0.000241083 -0.000362805 8 1 -0.000091959 -0.000119073 0.000022324 9 1 0.000125179 -0.000083901 -0.000057546 10 6 0.000777935 -0.000837029 0.000611187 11 6 0.000123561 0.000046045 -0.000210106 12 1 0.000147845 -0.000083186 -0.000063756 13 1 -0.000070169 0.000144209 0.000050074 14 16 0.000012755 0.001381993 -0.000053606 15 1 0.000032874 0.000018218 -0.000006003 16 1 0.000079038 0.000082232 0.000133932 17 1 -0.000120456 0.000369733 -0.000189386 18 8 -0.001013385 -0.001230762 0.000351540 19 8 0.000420932 -0.000026986 -0.000386807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381993 RMS 0.000523791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276469 RMS 0.000231186 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.19D-04 DEPred=-1.31D-05 R= 9.04D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.6516D+00 7.4668D-01 Trust test= 9.04D+00 RLast= 2.49D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.01556 0.01580 0.01794 0.01835 Eigenvalues --- 0.01968 0.01998 0.02037 0.02067 0.02210 Eigenvalues --- 0.02376 0.05041 0.06455 0.07040 0.07373 Eigenvalues --- 0.07756 0.09783 0.10629 0.11420 0.11769 Eigenvalues --- 0.14664 0.15985 0.16000 0.16002 0.16028 Eigenvalues --- 0.19943 0.21999 0.22089 0.22880 0.23263 Eigenvalues --- 0.24582 0.28701 0.29960 0.34716 0.34795 Eigenvalues --- 0.34877 0.35083 0.35369 0.35516 0.35542 Eigenvalues --- 0.35708 0.37030 0.37190 0.38609 0.42631 Eigenvalues --- 0.48024 0.51583 0.52437 0.55534 0.62625 Eigenvalues --- 1.06593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.66844355D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46805 -0.68572 -0.12032 0.58630 -0.24830 Iteration 1 RMS(Cart)= 0.00558726 RMS(Int)= 0.00014304 Iteration 2 RMS(Cart)= 0.00002368 RMS(Int)= 0.00014166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63414 0.00075 0.00121 0.00080 0.00200 2.63614 R2 2.64807 -0.00058 -0.00099 -0.00144 -0.00246 2.64560 R3 2.05842 0.00001 -0.00003 0.00002 0.00000 2.05842 R4 2.65739 -0.00013 -0.00078 0.00018 -0.00058 2.65681 R5 2.05644 0.00006 0.00003 0.00016 0.00019 2.05663 R6 2.65962 0.00028 0.00076 0.00062 0.00134 2.66096 R7 2.80483 -0.00051 -0.00233 0.00052 -0.00182 2.80301 R8 2.64985 -0.00049 -0.00161 -0.00062 -0.00222 2.64764 R9 2.83876 0.00009 0.00115 -0.00030 0.00079 2.83955 R10 2.63474 0.00085 0.00161 0.00076 0.00235 2.63709 R11 2.05910 -0.00005 -0.00006 -0.00018 -0.00024 2.05886 R12 2.05708 -0.00003 -0.00007 -0.00010 -0.00017 2.05690 R13 2.09062 -0.00016 -0.00011 -0.00053 -0.00064 2.08998 R14 3.47650 0.00035 -0.00005 0.00233 0.00232 3.47882 R15 2.10388 -0.00016 -0.00132 0.00039 -0.00093 2.10295 R16 2.09499 0.00003 -0.00013 0.00001 -0.00012 2.09486 R17 2.09142 0.00011 0.00005 0.00030 0.00036 2.09177 R18 2.70692 0.00032 0.00043 0.00032 0.00076 2.70768 R19 3.18244 -0.00128 -0.00218 -0.00195 -0.00407 3.17837 R20 2.76919 -0.00057 -0.00066 -0.00007 -0.00073 2.76845 A1 2.09853 -0.00004 0.00002 -0.00016 -0.00016 2.09837 A2 2.09478 -0.00014 -0.00105 -0.00042 -0.00147 2.09331 A3 2.08988 0.00018 0.00104 0.00058 0.00163 2.09151 A4 2.09790 0.00010 0.00066 0.00044 0.00114 2.09904 A5 2.09313 -0.00020 -0.00107 -0.00095 -0.00203 2.09110 A6 2.09212 0.00010 0.00041 0.00051 0.00089 2.09301 A7 2.08446 -0.00020 -0.00141 -0.00052 -0.00196 2.08250 A8 2.09918 0.00007 -0.00084 -0.00007 -0.00107 2.09810 A9 2.09923 0.00013 0.00223 0.00058 0.00300 2.10223 A10 2.09402 0.00021 0.00150 -0.00018 0.00132 2.09534 A11 2.07883 -0.00025 -0.00132 0.00079 -0.00036 2.07847 A12 2.10949 0.00004 -0.00015 -0.00060 -0.00089 2.10860 A13 2.09798 -0.00001 -0.00050 0.00050 0.00003 2.09801 A14 2.09070 0.00018 0.00136 0.00041 0.00175 2.09246 A15 2.09450 -0.00017 -0.00086 -0.00091 -0.00178 2.09272 A16 2.09333 -0.00006 -0.00030 -0.00007 -0.00039 2.09295 A17 2.09209 0.00019 0.00120 0.00063 0.00183 2.09392 A18 2.09775 -0.00014 -0.00090 -0.00055 -0.00144 2.09630 A19 1.96420 -0.00005 -0.00083 -0.00015 -0.00115 1.96305 A20 1.97779 -0.00007 0.00028 -0.00010 0.00065 1.97844 A21 1.91838 0.00010 0.00071 0.00014 0.00067 1.91905 A22 1.87502 0.00001 -0.00088 -0.00016 -0.00122 1.87381 A23 1.82046 0.00025 0.00454 0.00151 0.00608 1.82654 A24 1.90038 -0.00023 -0.00359 -0.00117 -0.00481 1.89557 A25 1.97884 -0.00001 -0.00048 0.00009 -0.00051 1.97833 A26 1.96594 -0.00010 -0.00130 0.00015 -0.00116 1.96478 A27 1.89734 0.00010 0.00082 0.00038 0.00141 1.89875 A28 1.90245 -0.00001 -0.00185 0.00062 -0.00123 1.90122 A29 1.79562 0.00007 0.00171 -0.00036 0.00120 1.79683 A30 1.91562 -0.00003 0.00153 -0.00098 0.00056 1.91618 A31 1.77435 0.00015 0.00035 0.00022 0.00140 1.77575 A32 1.80361 -0.00014 -0.00272 0.00074 -0.00210 1.80152 A33 1.91063 -0.00005 -0.00096 0.00083 -0.00029 1.91034 A34 2.08003 0.00014 -0.00172 0.00160 0.00065 2.08068 D1 -0.00475 0.00000 0.00005 -0.00016 -0.00010 -0.00485 D2 -3.13779 -0.00001 -0.00006 -0.00015 -0.00019 -3.13798 D3 3.13593 0.00000 -0.00042 0.00015 -0.00027 3.13566 D4 0.00289 -0.00001 -0.00053 0.00016 -0.00036 0.00253 D5 -0.00967 0.00000 -0.00089 0.00037 -0.00052 -0.01019 D6 3.13857 -0.00001 -0.00082 -0.00028 -0.00111 3.13746 D7 3.13283 0.00000 -0.00042 0.00006 -0.00035 3.13248 D8 -0.00212 -0.00001 -0.00036 -0.00059 -0.00094 -0.00306 D9 0.01556 0.00001 0.00116 -0.00017 0.00099 0.01654 D10 -3.09891 0.00001 0.00212 0.00012 0.00230 -3.09661 D11 -3.13458 0.00001 0.00126 -0.00018 0.00106 -3.13352 D12 0.03414 0.00001 0.00222 0.00011 0.00238 0.03652 D13 -0.01207 0.00000 -0.00155 0.00029 -0.00127 -0.01335 D14 3.08592 0.00001 -0.00024 0.00053 0.00031 3.08623 D15 3.10239 -0.00001 -0.00257 -0.00001 -0.00266 3.09973 D16 -0.08280 0.00001 -0.00126 0.00022 -0.00108 -0.08388 D17 -0.31107 -0.00019 -0.00741 -0.00327 -0.01067 -0.32174 D18 -2.44293 -0.00011 -0.00584 -0.00286 -0.00867 -2.45160 D19 1.70965 0.00016 -0.00198 -0.00139 -0.00339 1.70625 D20 2.85788 -0.00018 -0.00638 -0.00296 -0.00926 2.84862 D21 0.72602 -0.00010 -0.00481 -0.00255 -0.00726 0.71876 D22 -1.40459 0.00017 -0.00096 -0.00108 -0.00198 -1.40657 D23 -0.00223 0.00000 0.00074 -0.00008 0.00068 -0.00154 D24 3.13782 0.00000 0.00057 -0.00028 0.00030 3.13812 D25 -3.09944 -0.00001 -0.00059 -0.00035 -0.00094 -3.10038 D26 0.04061 -0.00001 -0.00076 -0.00055 -0.00132 0.03928 D27 -2.84069 0.00001 0.00084 0.00242 0.00319 -2.83750 D28 1.27168 0.00012 0.00483 0.00138 0.00620 1.27788 D29 -0.85529 0.00015 0.00317 0.00226 0.00526 -0.85003 D30 0.25690 0.00003 0.00221 0.00266 0.00484 0.26174 D31 -1.91391 0.00014 0.00621 0.00163 0.00785 -1.90606 D32 2.24231 0.00017 0.00455 0.00251 0.00691 2.24922 D33 0.01314 0.00000 0.00049 -0.00025 0.00023 0.01337 D34 -3.13513 0.00001 0.00043 0.00041 0.00083 -3.13429 D35 -3.12690 0.00001 0.00065 -0.00005 0.00061 -3.12630 D36 0.00802 0.00002 0.00060 0.00061 0.00121 0.00923 D37 -0.43838 0.00000 0.00765 0.00221 0.00988 -0.42850 D38 -2.41932 0.00004 0.00947 0.00100 0.01040 -2.40892 D39 -2.61918 0.00010 0.00923 0.00259 0.01182 -2.60736 D40 1.68307 0.00015 0.01106 0.00138 0.01233 1.69541 D41 1.70223 -0.00009 0.00606 0.00147 0.00768 1.70991 D42 -0.27871 -0.00004 0.00789 0.00026 0.00819 -0.27052 D43 1.10760 -0.00010 0.00139 -0.00163 -0.00010 1.10750 D44 -3.07283 -0.00002 0.00208 -0.00154 0.00060 -3.07223 D45 -1.04972 -0.00002 0.00150 -0.00143 0.00005 -1.04967 D46 -0.45304 0.00011 -0.00575 -0.00041 -0.00626 -0.45929 D47 1.44650 0.00001 -0.00892 0.00079 -0.00807 1.43843 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.030227 0.001800 NO RMS Displacement 0.005589 0.001200 NO Predicted change in Energy=-9.484814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214783 0.512889 0.001866 2 6 0 -3.492666 0.070908 0.344869 3 6 0 -4.512543 0.998112 0.621921 4 6 0 -4.235659 2.375669 0.529875 5 6 0 -2.950547 2.811302 0.181014 6 6 0 -1.939993 1.883514 -0.074680 7 1 0 -6.028073 -0.535525 0.791203 8 1 0 -1.427155 -0.210167 -0.206317 9 1 0 -3.697911 -0.996154 0.405664 10 6 0 -5.855073 0.527659 1.041958 11 6 0 -5.347273 3.360952 0.756629 12 1 0 -2.740129 3.877756 0.107413 13 1 0 -0.940423 2.223791 -0.338935 14 16 0 -7.233138 1.497980 0.301430 15 1 0 -5.120600 4.375414 0.371429 16 1 0 -5.636168 3.437750 1.822419 17 1 0 -5.943972 0.573561 2.150283 18 8 0 -6.480716 2.966151 -0.025978 19 8 0 -8.163923 1.665533 1.420267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394985 0.000000 3 C 2.428911 1.405922 0.000000 4 C 2.798693 2.428619 1.408119 0.000000 5 C 2.419948 2.798304 2.433493 1.401069 0.000000 6 C 1.399994 2.423294 2.808417 2.424415 1.395490 7 H 4.032791 2.644856 2.162760 3.428715 4.587456 8 H 1.089270 2.156188 3.415485 3.887959 3.405881 9 H 2.154050 1.088321 2.165061 3.416693 3.886611 10 C 3.785990 2.505099 1.483288 2.509954 3.793748 11 C 4.300422 3.799146 2.509569 1.502627 2.525420 12 H 3.407265 3.887774 3.420309 2.161330 1.089502 13 H 2.160399 3.408289 3.896867 3.411228 2.157803 14 S 5.122892 4.003692 2.784639 3.131677 4.481060 15 H 4.847623 4.602135 3.440734 2.192534 2.681759 16 H 4.855420 4.255983 2.942034 2.181769 3.209238 17 H 4.304210 3.085625 2.136615 2.965071 4.224464 18 O 4.921124 4.177129 2.857736 2.387032 3.539621 19 O 6.223561 5.051728 3.796759 4.090030 5.479765 6 7 8 9 10 6 C 0.000000 7 H 4.828447 0.000000 8 H 2.159590 4.719041 0.000000 9 H 3.407858 2.406340 2.479644 0.000000 10 C 4.291046 1.105969 4.659296 2.716656 0.000000 11 C 3.805714 3.955657 5.389572 4.672039 2.892546 12 H 2.156473 5.545736 4.305048 4.976072 4.668982 13 H 1.088466 5.897051 2.485688 4.304209 5.379359 14 S 5.320477 2.413960 6.073303 4.327747 1.840915 15 H 4.065076 5.011690 5.916323 5.556884 3.974202 16 H 4.435803 4.123580 5.927804 5.042176 3.020872 17 H 4.764272 1.756202 5.154554 3.248460 1.112832 18 O 4.668259 3.624143 5.971600 4.861088 2.734623 19 O 6.404661 3.130852 7.179698 5.297099 2.601665 11 12 13 14 15 11 C 0.000000 12 H 2.736013 0.000000 13 H 4.681209 2.484706 0.000000 14 S 2.689676 5.088035 6.366720 0.000000 15 H 1.108554 2.446223 4.754784 3.570342 0.000000 16 H 1.106918 3.394391 5.309912 2.937079 1.802886 17 H 3.172991 5.035437 5.827088 2.436136 4.277423 18 O 1.432841 3.852377 5.598561 1.681922 1.998467 19 O 3.353860 6.002920 7.455561 1.465002 4.207770 16 17 18 19 16 H 0.000000 17 H 2.899278 0.000000 18 O 2.086202 3.278520 0.000000 19 O 3.113201 2.579440 2.572239 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 2.995022 -0.932484 -0.166651 2 6 0 1.723033 -1.490637 -0.038238 3 6 0 0.604616 -0.664777 0.170845 4 6 0 0.779570 0.731220 0.229005 5 6 0 2.059977 1.284096 0.095284 6 6 0 3.166447 0.455075 -0.094033 7 1 0 -0.791925 -2.308066 0.007140 8 1 0 3.858560 -1.577753 -0.322981 9 1 0 1.598001 -2.570395 -0.092400 10 6 0 -0.738999 -1.262656 0.364186 11 6 0 -0.427621 1.613036 0.380585 12 1 0 2.191836 2.364767 0.137459 13 1 0 4.161318 0.885892 -0.190924 14 16 0 -2.082405 -0.326249 -0.476867 15 1 0 -0.234965 2.671452 0.113132 16 1 0 -0.858008 1.572729 1.399609 17 1 0 -0.974797 -1.323757 1.450032 18 8 0 -1.414153 1.213851 -0.578811 19 8 0 -3.161324 -0.325366 0.514176 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4242718 0.6893013 0.5679823 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 341.1386635018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000152 -0.000170 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789604484690E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293217 0.000186874 -0.000085854 2 6 -0.000447228 0.000079251 0.000169986 3 6 0.000275703 -0.000323773 -0.000176296 4 6 -0.000082030 0.000248257 -0.000064725 5 6 -0.000305604 0.000239692 0.000179318 6 6 0.000256048 -0.000315481 -0.000051623 7 1 -0.000009225 0.000074619 -0.000096980 8 1 -0.000047469 -0.000070298 0.000011318 9 1 0.000052095 -0.000020589 -0.000012127 10 6 0.000057748 -0.000245855 0.000133330 11 6 0.000239980 -0.000082846 -0.000078945 12 1 0.000069490 -0.000010926 -0.000030100 13 1 -0.000021702 0.000085062 0.000009083 14 16 0.000088679 0.000728741 -0.000145741 15 1 -0.000074081 -0.000017206 -0.000131586 16 1 -0.000040065 0.000010524 0.000034817 17 1 0.000010023 0.000024944 0.000081938 18 8 -0.000296149 -0.000598651 0.000340118 19 8 -0.000019428 0.000007663 -0.000085929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728741 RMS 0.000203196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000653256 RMS 0.000099612 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.04D-05 DEPred=-9.48D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 2.6516D+00 1.1542D-01 Trust test= 2.15D+00 RLast= 3.85D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.01426 0.01558 0.01730 0.01824 Eigenvalues --- 0.01967 0.01997 0.02016 0.02064 0.02204 Eigenvalues --- 0.02374 0.04957 0.05607 0.06896 0.07321 Eigenvalues --- 0.07543 0.09880 0.10589 0.11424 0.11743 Eigenvalues --- 0.13959 0.15310 0.16000 0.16000 0.16034 Eigenvalues --- 0.20092 0.21875 0.22016 0.22440 0.22961 Eigenvalues --- 0.24515 0.27812 0.29763 0.33762 0.34762 Eigenvalues --- 0.34799 0.34898 0.35093 0.35537 0.35547 Eigenvalues --- 0.35734 0.36804 0.37428 0.38658 0.42658 Eigenvalues --- 0.48134 0.50210 0.51591 0.52493 0.62503 Eigenvalues --- 1.06108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.22681543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62618 -0.68199 0.02458 0.20761 -0.17637 Iteration 1 RMS(Cart)= 0.00443241 RMS(Int)= 0.00009118 Iteration 2 RMS(Cart)= 0.00001393 RMS(Int)= 0.00009052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63614 0.00028 0.00077 0.00036 0.00115 2.63729 R2 2.64560 -0.00003 -0.00114 0.00048 -0.00063 2.64497 R3 2.05842 0.00001 -0.00001 0.00005 0.00005 2.05847 R4 2.65681 -0.00021 -0.00030 -0.00069 -0.00100 2.65581 R5 2.05663 0.00001 0.00009 0.00000 0.00009 2.05672 R6 2.66096 0.00016 0.00060 0.00027 0.00088 2.66183 R7 2.80301 0.00013 -0.00028 0.00024 -0.00005 2.80295 R8 2.64764 -0.00003 -0.00089 0.00033 -0.00058 2.64706 R9 2.83955 -0.00014 -0.00010 -0.00018 -0.00024 2.83931 R10 2.63709 0.00030 0.00090 0.00041 0.00132 2.63842 R11 2.05886 0.00000 -0.00014 0.00012 -0.00003 2.05884 R12 2.05690 0.00000 -0.00010 0.00008 -0.00002 2.05688 R13 2.08998 -0.00005 -0.00009 -0.00028 -0.00037 2.08961 R14 3.47882 0.00025 0.00094 0.00070 0.00159 3.48041 R15 2.10295 0.00008 0.00008 0.00004 0.00013 2.10308 R16 2.09486 0.00001 -0.00012 0.00011 -0.00001 2.09485 R17 2.09177 0.00004 0.00018 0.00007 0.00025 2.09202 R18 2.70768 -0.00006 0.00044 -0.00046 0.00002 2.70769 R19 3.17837 -0.00065 -0.00168 -0.00130 -0.00300 3.17537 R20 2.76845 -0.00005 -0.00009 -0.00008 -0.00017 2.76829 A1 2.09837 -0.00001 -0.00011 0.00000 -0.00011 2.09826 A2 2.09331 -0.00008 -0.00064 -0.00045 -0.00109 2.09222 A3 2.09151 0.00009 0.00075 0.00045 0.00120 2.09271 A4 2.09904 0.00002 0.00060 -0.00002 0.00054 2.09959 A5 2.09110 -0.00007 -0.00097 -0.00015 -0.00110 2.08999 A6 2.09301 0.00005 0.00037 0.00017 0.00056 2.09357 A7 2.08250 0.00004 -0.00085 0.00035 -0.00048 2.08202 A8 2.09810 0.00007 -0.00092 0.00008 -0.00070 2.09740 A9 2.10223 -0.00011 0.00176 -0.00045 0.00114 2.10337 A10 2.09534 0.00001 0.00040 -0.00013 0.00028 2.09562 A11 2.07847 -0.00003 0.00053 0.00008 0.00047 2.07894 A12 2.10860 0.00002 -0.00090 0.00009 -0.00069 2.10791 A13 2.09801 -0.00002 0.00017 -0.00007 0.00007 2.09808 A14 2.09246 0.00009 0.00068 0.00035 0.00105 2.09351 A15 2.09272 -0.00007 -0.00085 -0.00028 -0.00112 2.09160 A16 2.09295 -0.00004 -0.00021 -0.00012 -0.00032 2.09263 A17 2.09392 0.00011 0.00086 0.00050 0.00135 2.09527 A18 2.09630 -0.00007 -0.00065 -0.00038 -0.00103 2.09527 A19 1.96305 -0.00001 -0.00110 0.00014 -0.00087 1.96218 A20 1.97844 -0.00002 0.00151 -0.00002 0.00115 1.97959 A21 1.91905 0.00001 -0.00051 0.00031 -0.00012 1.91892 A22 1.87381 0.00000 -0.00052 -0.00084 -0.00120 1.87261 A23 1.82654 0.00004 0.00250 0.00002 0.00248 1.82902 A24 1.89557 -0.00002 -0.00181 0.00038 -0.00138 1.89419 A25 1.97833 0.00000 -0.00005 0.00004 0.00006 1.97839 A26 1.96478 0.00003 -0.00009 0.00026 0.00015 1.96493 A27 1.89875 0.00007 0.00068 0.00013 0.00067 1.89942 A28 1.90122 0.00004 -0.00004 0.00038 0.00034 1.90156 A29 1.79683 -0.00006 -0.00006 -0.00081 -0.00080 1.79602 A30 1.91618 -0.00010 -0.00044 -0.00010 -0.00052 1.91566 A31 1.77575 -0.00002 0.00109 -0.00033 0.00021 1.77596 A32 1.80152 0.00008 -0.00034 0.00009 -0.00018 1.80134 A33 1.91034 -0.00001 -0.00044 0.00087 0.00052 1.91086 A34 2.08068 0.00018 0.00067 0.00075 0.00102 2.08171 D1 -0.00485 0.00000 -0.00025 0.00048 0.00022 -0.00463 D2 -3.13798 0.00000 -0.00006 0.00048 0.00042 -3.13757 D3 3.13566 0.00000 -0.00016 0.00003 -0.00014 3.13553 D4 0.00253 0.00000 0.00003 0.00003 0.00006 0.00259 D5 -0.01019 -0.00001 0.00003 -0.00059 -0.00057 -0.01076 D6 3.13746 0.00000 -0.00051 0.00000 -0.00051 3.13695 D7 3.13248 0.00000 -0.00006 -0.00014 -0.00021 3.13227 D8 -0.00306 0.00000 -0.00059 0.00045 -0.00014 -0.00320 D9 0.01654 0.00001 0.00042 -0.00005 0.00038 0.01693 D10 -3.09661 0.00000 0.00095 0.00104 0.00197 -3.09464 D11 -3.13352 0.00000 0.00023 -0.00006 0.00018 -3.13334 D12 0.03652 -0.00001 0.00075 0.00104 0.00177 0.03828 D13 -0.01335 0.00000 -0.00039 -0.00025 -0.00065 -0.01400 D14 3.08623 -0.00001 0.00028 0.00062 0.00086 3.08709 D15 3.09973 0.00001 -0.00096 -0.00134 -0.00227 3.09746 D16 -0.08388 0.00000 -0.00029 -0.00047 -0.00076 -0.08463 D17 -0.32174 -0.00008 -0.00694 -0.00159 -0.00859 -0.33033 D18 -2.45160 -0.00005 -0.00655 -0.00058 -0.00720 -2.45880 D19 1.70625 -0.00002 -0.00486 -0.00129 -0.00612 1.70013 D20 2.84862 -0.00009 -0.00637 -0.00050 -0.00696 2.84166 D21 0.71876 -0.00006 -0.00598 0.00052 -0.00557 0.71319 D22 -1.40657 -0.00003 -0.00429 -0.00019 -0.00449 -1.41106 D23 -0.00154 0.00000 0.00018 0.00013 0.00032 -0.00123 D24 3.13812 -0.00001 0.00000 0.00012 0.00011 3.13824 D25 -3.10038 0.00000 -0.00052 -0.00075 -0.00125 -3.10164 D26 0.03928 0.00000 -0.00071 -0.00076 -0.00145 0.03783 D27 -2.83750 0.00012 0.00317 0.00147 0.00467 -2.83283 D28 1.27788 0.00004 0.00334 0.00072 0.00405 1.28193 D29 -0.85003 0.00009 0.00348 0.00058 0.00414 -0.84589 D30 0.26174 0.00011 0.00387 0.00234 0.00622 0.26797 D31 -1.90606 0.00004 0.00404 0.00159 0.00560 -1.90046 D32 2.24922 0.00009 0.00418 0.00146 0.00569 2.25491 D33 0.01337 0.00001 0.00000 0.00029 0.00030 0.01366 D34 -3.13429 0.00000 0.00055 -0.00031 0.00024 -3.13405 D35 -3.12630 0.00001 0.00019 0.00030 0.00050 -3.12580 D36 0.00923 0.00000 0.00073 -0.00029 0.00044 0.00967 D37 -0.42850 -0.00001 0.00849 -0.00065 0.00782 -0.42068 D38 -2.40892 -0.00002 0.00870 -0.00150 0.00724 -2.40168 D39 -2.60736 0.00002 0.00927 -0.00019 0.00905 -2.59831 D40 1.69541 0.00001 0.00947 -0.00105 0.00847 1.70387 D41 1.70991 -0.00002 0.00749 0.00001 0.00743 1.71734 D42 -0.27052 -0.00003 0.00770 -0.00084 0.00685 -0.26367 D43 1.10750 0.00003 0.00113 -0.00024 0.00079 1.10829 D44 -3.07223 0.00004 0.00134 -0.00056 0.00074 -3.07148 D45 -1.04967 0.00001 0.00109 -0.00058 0.00049 -1.04918 D46 -0.45929 0.00002 -0.00624 0.00040 -0.00578 -0.46507 D47 1.43843 0.00010 -0.00629 0.00064 -0.00570 1.43273 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.022809 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-3.551751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214002 0.513259 0.003591 2 6 0 -3.493104 0.071210 0.344426 3 6 0 -4.513486 0.997591 0.619695 4 6 0 -4.236414 2.375589 0.527724 5 6 0 -2.950972 2.811471 0.181625 6 6 0 -1.939067 1.883561 -0.072100 7 1 0 -6.029163 -0.535570 0.781729 8 1 0 -1.426788 -0.210777 -0.202869 9 1 0 -3.697395 -0.996114 0.404697 10 6 0 -5.855494 0.525603 1.039574 11 6 0 -5.347622 3.361361 0.753493 12 1 0 -2.739655 3.877731 0.107997 13 1 0 -0.939358 2.225243 -0.333957 14 16 0 -7.236371 1.499944 0.307524 15 1 0 -5.122143 4.374486 0.364111 16 1 0 -5.634615 3.441619 1.819680 17 1 0 -5.942637 0.566605 2.148299 18 8 0 -6.483066 2.964632 -0.025245 19 8 0 -8.159393 1.669652 1.432337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395592 0.000000 3 C 2.429359 1.405394 0.000000 4 C 2.798775 2.428223 1.408582 0.000000 5 C 2.420041 2.798113 2.433827 1.400764 0.000000 6 C 1.399659 2.423456 2.809120 2.424806 1.396189 7 H 4.032493 2.644052 2.161971 3.428310 4.586727 8 H 1.089294 2.156087 3.415329 3.888066 3.406605 9 H 2.153960 1.088369 2.164968 3.416731 3.886465 10 C 3.786011 2.504114 1.483259 2.511147 3.794406 11 C 4.300420 3.798903 2.510198 1.502499 2.524548 12 H 3.406888 3.887567 3.421039 2.161687 1.089489 13 H 2.160913 3.409058 3.897560 3.411111 2.157796 14 S 5.127389 4.006830 2.786380 3.132887 4.483369 15 H 4.847301 4.601340 3.440814 2.192458 2.681473 16 H 4.855314 4.257006 2.944515 2.181866 3.206595 17 H 4.301783 3.082140 2.136552 2.968145 4.225789 18 O 4.922903 4.177131 2.857349 2.387507 3.541460 19 O 6.223040 5.051021 3.795351 4.087350 5.476831 6 7 8 9 10 6 C 0.000000 7 H 4.828054 0.000000 8 H 2.160043 4.717710 0.000000 9 H 3.407577 2.406532 2.478215 0.000000 10 C 4.291651 1.105772 4.658257 2.715894 0.000000 11 C 3.805751 3.956181 5.389596 4.672526 2.895048 12 H 2.156406 5.545449 4.305364 4.975907 4.670444 13 H 1.088455 5.896861 2.487763 4.304592 5.379941 14 S 5.324726 2.413615 6.077691 4.331755 1.841754 15 H 4.065336 5.010562 5.916228 5.556518 3.975922 16 H 4.434349 4.129291 5.927607 5.044648 3.026633 17 H 4.763729 1.757779 5.150263 3.243971 1.112900 18 O 4.671064 3.620587 5.973335 4.861309 2.734329 19 O 6.403244 3.134353 7.178989 5.298280 2.602126 11 12 13 14 15 11 C 0.000000 12 H 2.735835 0.000000 13 H 4.680396 2.483367 0.000000 14 S 2.689077 5.090592 6.371023 0.000000 15 H 1.108549 2.447163 4.754181 3.568775 0.000000 16 H 1.107051 3.391290 5.306898 2.936382 1.803205 17 H 3.179653 5.038401 5.826275 2.435841 4.284448 18 O 1.432850 3.855467 5.601313 1.680332 1.997848 19 O 3.350935 6.000254 7.453683 1.464914 4.205011 16 17 18 19 16 H 0.000000 17 H 2.910082 0.000000 18 O 2.085937 3.281295 0.000000 19 O 3.108763 2.577464 2.571301 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 2.996764 -0.931286 -0.164329 2 6 0 1.723948 -1.489937 -0.039729 3 6 0 0.604839 -0.665304 0.166929 4 6 0 0.779364 0.731166 0.226224 5 6 0 2.059633 1.284611 0.096798 6 6 0 3.167667 0.455904 -0.089883 7 1 0 -0.790181 -2.307885 -0.006176 8 1 0 3.860127 -1.577302 -0.318693 9 1 0 1.600398 -2.569855 -0.095061 10 6 0 -0.738073 -1.265269 0.358473 11 6 0 -0.427800 1.613049 0.376351 12 1 0 2.191962 2.365177 0.139824 13 1 0 4.162178 0.888331 -0.183106 14 16 0 -2.085268 -0.325828 -0.474937 15 1 0 -0.235813 2.670667 0.105309 16 1 0 -0.857556 1.575504 1.395892 17 1 0 -0.972763 -1.331894 1.444304 18 8 0 -1.415635 1.211670 -0.580799 19 8 0 -3.158379 -0.323807 0.522260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251333 0.6889812 0.5677449 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 341.1303069706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000108 -0.000105 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789655734639E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033636 0.000122684 -0.000000036 2 6 0.000021926 -0.000027201 0.000013910 3 6 0.000282138 0.000010428 -0.000079039 4 6 -0.000135974 0.000139768 0.000012977 5 6 0.000024573 -0.000081903 0.000043861 6 6 -0.000072052 -0.000090261 0.000006820 7 1 -0.000036042 -0.000022577 0.000015801 8 1 -0.000015869 0.000015937 0.000000060 9 1 0.000016294 -0.000003294 -0.000002455 10 6 -0.000191819 0.000067534 -0.000019189 11 6 0.000148080 -0.000048138 -0.000011109 12 1 -0.000003472 -0.000009181 0.000002978 13 1 -0.000018936 -0.000007948 0.000006693 14 16 0.000151471 0.000229936 -0.000078985 15 1 -0.000022311 0.000013706 -0.000094797 16 1 0.000007302 0.000006299 -0.000002652 17 1 0.000044881 -0.000074163 0.000018947 18 8 -0.000145481 -0.000241002 0.000155426 19 8 -0.000088345 -0.000000625 0.000010788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282138 RMS 0.000088348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240880 RMS 0.000047096 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.12D-06 DEPred=-3.55D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 2.6516D+00 9.1040D-02 Trust test= 1.44D+00 RLast= 3.03D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.01099 0.01557 0.01688 0.01824 Eigenvalues --- 0.01965 0.01997 0.02008 0.02064 0.02209 Eigenvalues --- 0.02374 0.04898 0.05551 0.07060 0.07483 Eigenvalues --- 0.07722 0.09858 0.10620 0.11210 0.11781 Eigenvalues --- 0.14316 0.15075 0.16000 0.16003 0.16055 Eigenvalues --- 0.20145 0.21855 0.22008 0.22656 0.23249 Eigenvalues --- 0.24553 0.26527 0.29733 0.33606 0.34759 Eigenvalues --- 0.34809 0.34892 0.35101 0.35460 0.35560 Eigenvalues --- 0.35798 0.36398 0.37643 0.39040 0.42748 Eigenvalues --- 0.46613 0.50825 0.51643 0.52641 0.62515 Eigenvalues --- 1.06490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.23628232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30164 -0.11242 -0.30998 0.20466 -0.08390 Iteration 1 RMS(Cart)= 0.00229040 RMS(Int)= 0.00004042 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00004032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00002 0.00047 -0.00020 0.00028 2.63756 R2 2.64497 -0.00014 -0.00052 -0.00017 -0.00067 2.64430 R3 2.05847 -0.00002 0.00001 -0.00007 -0.00006 2.05840 R4 2.65581 0.00002 -0.00006 -0.00023 -0.00031 2.65551 R5 2.05672 0.00000 0.00008 -0.00006 0.00002 2.05674 R6 2.66183 0.00001 0.00024 0.00011 0.00036 2.66219 R7 2.80295 0.00020 0.00032 0.00012 0.00044 2.80339 R8 2.64706 -0.00005 -0.00013 -0.00026 -0.00040 2.64666 R9 2.83931 -0.00010 -0.00034 -0.00007 -0.00039 2.83892 R10 2.63842 -0.00006 0.00050 -0.00026 0.00025 2.63866 R11 2.05884 -0.00001 -0.00003 -0.00002 -0.00005 2.05879 R12 2.05688 -0.00002 -0.00004 -0.00005 -0.00008 2.05680 R13 2.08961 0.00002 -0.00007 0.00004 -0.00003 2.08957 R14 3.48041 0.00003 0.00056 -0.00032 0.00022 3.48063 R15 2.10308 0.00001 0.00032 -0.00025 0.00008 2.10315 R16 2.09485 0.00004 -0.00002 0.00018 0.00015 2.09501 R17 2.09202 0.00000 0.00012 -0.00006 0.00006 2.09209 R18 2.70769 0.00000 -0.00008 0.00022 0.00015 2.70784 R19 3.17537 -0.00024 -0.00082 -0.00049 -0.00133 3.17404 R20 2.76829 0.00006 0.00003 -0.00001 0.00002 2.76831 A1 2.09826 0.00000 -0.00008 0.00001 -0.00007 2.09819 A2 2.09222 0.00000 -0.00032 0.00000 -0.00033 2.09189 A3 2.09271 0.00000 0.00041 -0.00001 0.00040 2.09310 A4 2.09959 -0.00004 0.00023 -0.00014 0.00007 2.09966 A5 2.08999 0.00000 -0.00051 0.00007 -0.00043 2.08957 A6 2.09357 0.00003 0.00028 0.00007 0.00035 2.09392 A7 2.08202 0.00003 -0.00018 0.00020 0.00003 2.08205 A8 2.09740 0.00006 -0.00021 -0.00016 -0.00031 2.09709 A9 2.10337 -0.00009 0.00038 -0.00004 0.00027 2.10365 A10 2.09562 -0.00006 -0.00006 -0.00022 -0.00027 2.09535 A11 2.07894 0.00004 0.00046 0.00040 0.00080 2.07974 A12 2.10791 0.00002 -0.00038 -0.00018 -0.00051 2.10740 A13 2.09808 0.00003 0.00018 0.00005 0.00022 2.09830 A14 2.09351 -0.00002 0.00031 -0.00011 0.00021 2.09371 A15 2.09160 -0.00001 -0.00049 0.00005 -0.00043 2.09117 A16 2.09263 0.00004 -0.00009 0.00009 0.00001 2.09264 A17 2.09527 -0.00002 0.00044 -0.00006 0.00037 2.09564 A18 2.09527 -0.00002 -0.00035 -0.00003 -0.00039 2.09489 A19 1.96218 0.00002 -0.00051 0.00021 -0.00026 1.96192 A20 1.97959 0.00000 0.00069 0.00031 0.00086 1.98045 A21 1.91892 -0.00002 -0.00039 -0.00011 -0.00046 1.91847 A22 1.87261 -0.00001 -0.00032 -0.00036 -0.00061 1.87200 A23 1.82902 -0.00003 0.00073 -0.00044 0.00027 1.82929 A24 1.89419 0.00004 -0.00018 0.00033 0.00017 1.89436 A25 1.97839 0.00000 0.00006 -0.00023 -0.00013 1.97826 A26 1.96493 0.00000 0.00023 -0.00016 0.00006 1.96499 A27 1.89942 0.00002 0.00041 0.00031 0.00066 1.90008 A28 1.90156 0.00003 0.00042 0.00006 0.00047 1.90203 A29 1.79602 -0.00002 -0.00066 -0.00019 -0.00082 1.79520 A30 1.91566 -0.00003 -0.00057 0.00023 -0.00033 1.91533 A31 1.77596 -0.00002 0.00022 0.00019 0.00016 1.77612 A32 1.80134 0.00006 0.00038 -0.00006 0.00036 1.80170 A33 1.91086 0.00001 -0.00006 0.00044 0.00043 1.91129 A34 2.08171 0.00009 0.00080 0.00049 0.00110 2.08281 D1 -0.00463 0.00000 0.00016 -0.00011 0.00005 -0.00457 D2 -3.13757 -0.00001 0.00011 0.00000 0.00010 -3.13746 D3 3.13553 0.00000 0.00007 0.00000 0.00007 3.13560 D4 0.00259 0.00000 0.00002 0.00010 0.00012 0.00271 D5 -0.01076 0.00000 -0.00020 0.00017 -0.00003 -0.01079 D6 3.13695 0.00000 -0.00018 -0.00008 -0.00026 3.13669 D7 3.13227 0.00000 -0.00011 0.00007 -0.00005 3.13222 D8 -0.00320 0.00000 -0.00009 -0.00019 -0.00028 -0.00348 D9 0.01693 0.00000 -0.00001 0.00011 0.00010 0.01703 D10 -3.09464 -0.00001 0.00057 -0.00006 0.00050 -3.09414 D11 -3.13334 0.00000 0.00004 0.00000 0.00005 -3.13329 D12 0.03828 -0.00001 0.00062 -0.00016 0.00045 0.03873 D13 -0.01400 0.00000 -0.00011 -0.00017 -0.00028 -0.01428 D14 3.08709 -0.00001 0.00052 -0.00020 0.00031 3.08740 D15 3.09746 0.00002 -0.00069 -0.00001 -0.00069 3.09677 D16 -0.08463 0.00001 -0.00007 -0.00004 -0.00010 -0.08474 D17 -0.33033 -0.00001 -0.00313 -0.00066 -0.00380 -0.33413 D18 -2.45880 -0.00001 -0.00283 -0.00058 -0.00343 -2.46224 D19 1.70013 -0.00005 -0.00278 -0.00114 -0.00392 1.69622 D20 2.84166 -0.00003 -0.00254 -0.00082 -0.00339 2.83827 D21 0.71319 -0.00003 -0.00224 -0.00075 -0.00303 0.71017 D22 -1.41106 -0.00007 -0.00219 -0.00131 -0.00351 -1.41457 D23 -0.00123 0.00000 0.00007 0.00023 0.00030 -0.00092 D24 3.13824 0.00000 -0.00008 0.00025 0.00016 3.13840 D25 -3.10164 0.00001 -0.00058 0.00025 -0.00032 -3.10196 D26 0.03783 0.00001 -0.00074 0.00027 -0.00046 0.03737 D27 -2.83283 0.00008 0.00220 0.00138 0.00359 -2.82924 D28 1.28193 0.00004 0.00139 0.00161 0.00301 1.28493 D29 -0.84589 0.00007 0.00167 0.00121 0.00292 -0.84297 D30 0.26797 0.00006 0.00283 0.00134 0.00418 0.27215 D31 -1.90046 0.00003 0.00203 0.00158 0.00360 -1.89686 D32 2.25491 0.00005 0.00231 0.00117 0.00351 2.25842 D33 0.01366 0.00000 0.00008 -0.00023 -0.00015 0.01352 D34 -3.13405 0.00000 0.00006 0.00002 0.00008 -3.13397 D35 -3.12580 0.00000 0.00024 -0.00025 -0.00001 -3.12581 D36 0.00967 0.00000 0.00022 0.00001 0.00022 0.00989 D37 -0.42068 0.00001 0.00284 0.00051 0.00334 -0.41734 D38 -2.40168 -0.00002 0.00270 -0.00001 0.00271 -2.39897 D39 -2.59831 -0.00001 0.00327 0.00029 0.00355 -2.59476 D40 1.70387 -0.00004 0.00313 -0.00023 0.00292 1.70679 D41 1.71734 0.00001 0.00268 0.00082 0.00346 1.72079 D42 -0.26367 -0.00002 0.00253 0.00030 0.00283 -0.26084 D43 1.10829 0.00000 -0.00012 -0.00122 -0.00139 1.10690 D44 -3.07148 0.00000 -0.00021 -0.00144 -0.00167 -3.07315 D45 -1.04918 0.00001 -0.00031 -0.00137 -0.00168 -1.05086 D46 -0.46507 0.00001 -0.00182 0.00031 -0.00148 -0.46655 D47 1.43273 0.00007 -0.00131 0.00047 -0.00086 1.43187 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.009982 0.001800 NO RMS Displacement 0.002290 0.001200 NO Predicted change in Energy=-1.040233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213645 0.513498 0.004484 2 6 0 -3.493115 0.071291 0.344334 3 6 0 -4.513744 0.997399 0.618779 4 6 0 -4.236852 2.375633 0.526936 5 6 0 -2.951241 2.811344 0.182108 6 6 0 -1.938914 1.883495 -0.070877 7 1 0 -6.030040 -0.535555 0.777023 8 1 0 -1.426473 -0.210714 -0.201349 9 1 0 -3.696912 -0.996154 0.404369 10 6 0 -5.855889 0.524698 1.038231 11 6 0 -5.347422 3.361969 0.752022 12 1 0 -2.739562 3.877514 0.108608 13 1 0 -0.939151 2.225710 -0.331653 14 16 0 -7.237956 1.500850 0.310559 15 1 0 -5.122484 4.374007 0.359289 16 1 0 -5.632833 3.444857 1.818468 17 1 0 -5.941663 0.562279 2.147225 18 8 0 -6.484615 2.964343 -0.023843 19 8 0 -8.158237 1.670633 1.437619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395739 0.000000 3 C 2.429397 1.405233 0.000000 4 C 2.798905 2.428267 1.408771 0.000000 5 C 2.419855 2.797827 2.433618 1.400552 0.000000 6 C 1.399303 2.423226 2.809011 2.424892 1.396320 7 H 4.032641 2.644139 2.161976 3.428277 4.586356 8 H 1.089260 2.155992 3.415169 3.888163 3.406580 9 H 2.153842 1.088382 2.165049 3.416944 3.886189 10 C 3.786120 2.503952 1.483490 2.511706 3.794560 11 C 4.300367 3.799109 2.510770 1.502294 2.523821 12 H 3.406470 3.887254 3.420974 2.161602 1.089463 13 H 2.160785 3.408989 3.897407 3.410935 2.157642 14 S 5.129546 4.008568 2.787435 3.133479 4.484397 15 H 4.846727 4.600917 3.440841 2.192247 2.680971 16 H 4.855332 4.258217 2.946467 2.181756 3.204676 17 H 4.300213 3.080077 2.136453 2.969843 4.226417 18 O 4.924289 4.177844 2.857650 2.387965 3.542676 19 O 6.223424 5.051389 3.795534 4.087008 5.476344 6 7 8 9 10 6 C 0.000000 7 H 4.827841 0.000000 8 H 2.159937 4.717579 0.000000 9 H 3.407168 2.407179 2.477640 0.000000 10 C 4.291753 1.105754 4.658016 2.715871 0.000000 11 C 3.805388 3.956928 5.389509 4.673144 2.896647 12 H 2.156238 5.545196 4.305099 4.975604 4.670875 13 H 1.088412 5.896685 2.488096 4.304344 5.379994 14 S 5.326514 2.413212 6.079870 4.333915 1.841871 15 H 4.064826 5.010185 5.915612 5.556340 3.976937 16 H 4.433116 4.133528 5.927589 5.046785 3.030818 17 H 4.763149 1.757983 5.147839 3.241167 1.112941 18 O 4.672669 3.619020 5.974720 4.862118 2.734075 19 O 6.403191 3.135741 7.179298 5.299319 2.602591 11 12 13 14 15 11 C 0.000000 12 H 2.735087 0.000000 13 H 4.679560 2.482693 0.000000 14 S 2.689381 5.091646 6.372817 0.000000 15 H 1.108629 2.446970 4.753194 3.568281 0.000000 16 H 1.107085 3.388485 5.304714 2.937579 1.803602 17 H 3.184019 5.039860 5.825544 2.436110 4.289177 18 O 1.432927 3.857051 5.602900 1.679630 1.997334 19 O 3.351319 5.999886 7.453431 1.464926 4.205571 16 17 18 19 16 H 0.000000 17 H 2.917655 0.000000 18 O 2.085794 3.283024 0.000000 19 O 3.109756 2.577826 2.571103 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 2.997627 -0.930812 -0.163234 2 6 0 1.724603 -1.489726 -0.040296 3 6 0 0.605201 -0.665474 0.165199 4 6 0 0.779329 0.731216 0.224958 5 6 0 2.059601 1.284557 0.097425 6 6 0 3.168121 0.456036 -0.088174 7 1 0 -0.789690 -2.307669 -0.012606 8 1 0 3.861015 -1.576934 -0.316772 9 1 0 1.601727 -2.569710 -0.096063 10 6 0 -0.737742 -1.266308 0.355580 11 6 0 -0.427323 1.613597 0.374226 12 1 0 2.192136 2.365055 0.140885 13 1 0 4.162487 0.889029 -0.179789 14 16 0 -2.086602 -0.325542 -0.473890 15 1 0 -0.235353 2.670482 0.099998 16 1 0 -0.856173 1.578503 1.394272 17 1 0 -0.971272 -1.336499 1.441478 18 8 0 -1.416755 1.211018 -0.580883 19 8 0 -3.157713 -0.323781 0.525474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254792 0.6887658 0.5675476 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 341.1186444959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000058 -0.000039 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789670494590E-01 A.U. after 13 cycles NFock= 12 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 -0.000041635 -0.000075927 0.000011085 2 6 0.000067329 -0.000058948 -0.000004215 3 6 0.000076935 0.000079894 -0.000030083 4 6 -0.000151972 -0.000041367 0.000030433 5 6 0.000147718 -0.000043652 -0.000017021 6 6 -0.000037943 0.000113274 0.000017416 7 1 -0.000020936 -0.000039082 0.000030219 8 1 0.000015283 0.000012854 -0.000005242 9 1 -0.000013597 0.000006583 0.000005337 10 6 -0.000118569 0.000140130 -0.000035618 11 6 -0.000027653 -0.000024361 -0.000011978 12 1 -0.000012840 0.000019774 0.000008370 13 1 0.000016764 -0.000016907 -0.000009816 14 16 0.000138954 0.000067415 -0.000022256 15 1 -0.000000315 0.000016688 -0.000040493 16 1 0.000020603 0.000009129 -0.000016965 17 1 0.000026107 -0.000065598 -0.000015562 18 8 -0.000036788 -0.000084125 0.000087917 19 8 -0.000047444 -0.000015776 0.000018473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151972 RMS 0.000057091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098977 RMS 0.000025593 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.48D-06 DEPred=-1.04D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 2.6516D+00 4.5465D-02 Trust test= 1.42D+00 RLast= 1.52D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00813 0.01556 0.01662 0.01824 Eigenvalues --- 0.01956 0.01997 0.02001 0.02066 0.02209 Eigenvalues --- 0.02375 0.04914 0.05525 0.06793 0.07107 Eigenvalues --- 0.07545 0.09654 0.10644 0.11235 0.11752 Eigenvalues --- 0.14435 0.15696 0.16000 0.16005 0.16061 Eigenvalues --- 0.19561 0.21935 0.22007 0.22742 0.23083 Eigenvalues --- 0.24456 0.27703 0.29871 0.34744 0.34804 Eigenvalues --- 0.34842 0.34977 0.35102 0.35449 0.35716 Eigenvalues --- 0.36116 0.36786 0.37867 0.39463 0.43469 Eigenvalues --- 0.44244 0.49317 0.51629 0.51900 0.62663 Eigenvalues --- 1.05758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.60341712D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49565 -0.43935 -0.13222 0.07150 0.00441 Iteration 1 RMS(Cart)= 0.00141628 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 -0.00002 0.00005 0.00006 0.00012 2.63768 R2 2.64430 0.00007 -0.00019 0.00020 0.00001 2.64431 R3 2.05840 0.00000 -0.00003 0.00003 0.00000 2.05841 R4 2.65551 0.00006 -0.00017 0.00017 0.00000 2.65551 R5 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05674 R6 2.66219 -0.00004 0.00012 -0.00013 -0.00001 2.66218 R7 2.80339 0.00006 0.00036 -0.00008 0.00029 2.80368 R8 2.64666 0.00010 -0.00006 0.00028 0.00022 2.64688 R9 2.83892 0.00000 -0.00028 0.00011 -0.00017 2.83875 R10 2.63866 -0.00004 0.00002 0.00002 0.00004 2.63871 R11 2.05879 0.00002 -0.00001 0.00006 0.00005 2.05884 R12 2.05680 0.00001 -0.00003 0.00006 0.00003 2.05683 R13 2.08957 0.00003 0.00002 0.00010 0.00012 2.08969 R14 3.48063 -0.00006 0.00000 -0.00041 -0.00041 3.48022 R15 2.10315 -0.00002 0.00013 -0.00014 -0.00001 2.10315 R16 2.09501 0.00003 0.00009 0.00010 0.00018 2.09519 R17 2.09209 -0.00002 0.00002 -0.00006 -0.00004 2.09205 R18 2.70784 -0.00004 0.00001 -0.00019 -0.00018 2.70766 R19 3.17404 -0.00010 -0.00047 -0.00012 -0.00058 3.17346 R20 2.76831 0.00004 0.00006 0.00000 0.00006 2.76837 A1 2.09819 0.00000 -0.00003 -0.00003 -0.00005 2.09814 A2 2.09189 0.00002 -0.00011 0.00012 0.00001 2.09190 A3 2.09310 -0.00002 0.00014 -0.00010 0.00004 2.09314 A4 2.09966 -0.00002 -0.00003 0.00001 -0.00002 2.09964 A5 2.08957 0.00002 -0.00012 0.00010 -0.00002 2.08955 A6 2.09392 -0.00001 0.00014 -0.00010 0.00004 2.09396 A7 2.08205 0.00003 0.00015 0.00006 0.00021 2.08226 A8 2.09709 0.00000 -0.00008 -0.00018 -0.00026 2.09682 A9 2.10365 -0.00003 -0.00007 0.00011 0.00004 2.10369 A10 2.09535 -0.00003 -0.00023 -0.00005 -0.00028 2.09507 A11 2.07974 0.00001 0.00045 0.00015 0.00060 2.08034 A12 2.10740 0.00001 -0.00021 -0.00009 -0.00030 2.10709 A13 2.09830 0.00001 0.00011 0.00004 0.00016 2.09846 A14 2.09371 -0.00002 0.00003 -0.00010 -0.00007 2.09364 A15 2.09117 0.00002 -0.00014 0.00006 -0.00008 2.09108 A16 2.09264 0.00001 0.00002 -0.00003 -0.00001 2.09263 A17 2.09564 -0.00003 0.00012 -0.00011 0.00001 2.09565 A18 2.09489 0.00002 -0.00014 0.00014 -0.00001 2.09488 A19 1.96192 0.00000 -0.00008 -0.00006 -0.00014 1.96178 A20 1.98045 0.00001 0.00040 0.00019 0.00060 1.98105 A21 1.91847 -0.00001 -0.00029 -0.00004 -0.00034 1.91813 A22 1.87200 0.00000 -0.00025 -0.00002 -0.00027 1.87173 A23 1.82929 -0.00003 -0.00021 -0.00028 -0.00049 1.82881 A24 1.89436 0.00003 0.00042 0.00017 0.00058 1.89494 A25 1.97826 0.00000 -0.00002 -0.00020 -0.00022 1.97804 A26 1.96499 -0.00001 0.00013 -0.00017 -0.00003 1.96496 A27 1.90008 0.00001 0.00029 0.00036 0.00065 1.90073 A28 1.90203 0.00001 0.00036 -0.00011 0.00025 1.90228 A29 1.79520 0.00000 -0.00058 0.00001 -0.00056 1.79464 A30 1.91533 0.00000 -0.00026 0.00014 -0.00013 1.91520 A31 1.77612 0.00000 -0.00002 0.00019 0.00018 1.77630 A32 1.80170 0.00001 0.00037 -0.00007 0.00030 1.80199 A33 1.91129 0.00001 0.00024 0.00007 0.00031 1.91160 A34 2.08281 0.00003 0.00059 0.00023 0.00083 2.08364 D1 -0.00457 0.00000 0.00005 0.00010 0.00015 -0.00443 D2 -3.13746 0.00000 0.00009 0.00008 0.00017 -3.13729 D3 3.13560 0.00000 0.00005 0.00004 0.00009 3.13568 D4 0.00271 0.00000 0.00009 0.00002 0.00011 0.00282 D5 -0.01079 0.00000 -0.00001 -0.00010 -0.00011 -0.01090 D6 3.13669 0.00000 -0.00007 0.00000 -0.00007 3.13662 D7 3.13222 0.00000 -0.00001 -0.00004 -0.00005 3.13217 D8 -0.00348 0.00000 -0.00007 0.00006 -0.00001 -0.00349 D9 0.01703 0.00000 0.00000 0.00002 0.00002 0.01705 D10 -3.09414 0.00000 0.00017 0.00019 0.00036 -3.09377 D11 -3.13329 0.00000 -0.00005 0.00004 -0.00001 -3.13329 D12 0.03873 0.00000 0.00013 0.00021 0.00034 0.03907 D13 -0.01428 0.00000 -0.00008 -0.00014 -0.00021 -0.01449 D14 3.08740 0.00000 0.00019 0.00017 0.00036 3.08776 D15 3.09677 0.00001 -0.00025 -0.00031 -0.00056 3.09621 D16 -0.08474 0.00000 0.00002 0.00000 0.00001 -0.08473 D17 -0.33413 0.00001 -0.00136 -0.00064 -0.00200 -0.33613 D18 -2.46224 -0.00001 -0.00126 -0.00073 -0.00199 -2.46422 D19 1.69622 -0.00004 -0.00186 -0.00105 -0.00291 1.69330 D20 2.83827 0.00000 -0.00119 -0.00047 -0.00166 2.83661 D21 0.71017 -0.00001 -0.00109 -0.00056 -0.00165 0.70852 D22 -1.41457 -0.00005 -0.00169 -0.00088 -0.00257 -1.41714 D23 -0.00092 0.00000 0.00012 0.00013 0.00025 -0.00068 D24 3.13840 0.00000 0.00006 0.00021 0.00027 3.13867 D25 -3.10196 0.00000 -0.00017 -0.00019 -0.00036 -3.10232 D26 0.03737 0.00000 -0.00023 -0.00011 -0.00034 0.03703 D27 -2.82924 0.00003 0.00177 0.00064 0.00241 -2.82683 D28 1.28493 0.00002 0.00119 0.00108 0.00227 1.28720 D29 -0.84297 0.00003 0.00123 0.00076 0.00200 -0.84097 D30 0.27215 0.00002 0.00204 0.00095 0.00299 0.27514 D31 -1.89686 0.00002 0.00146 0.00139 0.00285 -1.89401 D32 2.25842 0.00003 0.00150 0.00108 0.00258 2.26100 D33 0.01352 0.00000 -0.00008 -0.00001 -0.00008 0.01343 D34 -3.13397 0.00000 -0.00001 -0.00011 -0.00012 -3.13409 D35 -3.12581 0.00000 -0.00002 -0.00009 -0.00011 -3.12592 D36 0.00989 0.00000 0.00005 -0.00019 -0.00014 0.00975 D37 -0.41734 0.00000 0.00102 0.00030 0.00132 -0.41601 D38 -2.39897 -0.00002 0.00065 0.00018 0.00083 -2.39814 D39 -2.59476 -0.00001 0.00105 0.00025 0.00130 -2.59346 D40 1.70679 -0.00003 0.00067 0.00014 0.00081 1.70760 D41 1.72079 0.00001 0.00122 0.00050 0.00172 1.72251 D42 -0.26084 -0.00001 0.00085 0.00038 0.00123 -0.25961 D43 1.10690 -0.00001 -0.00082 -0.00099 -0.00181 1.10509 D44 -3.07315 -0.00001 -0.00102 -0.00105 -0.00207 -3.07522 D45 -1.05086 0.00000 -0.00101 -0.00111 -0.00212 -1.05298 D46 -0.46655 0.00000 -0.00024 0.00040 0.00015 -0.46639 D47 1.43187 0.00002 0.00024 0.00042 0.00067 1.43253 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006027 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-4.073906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213458 0.513486 0.005016 2 6 0 -3.493158 0.071280 0.344251 3 6 0 -4.513913 0.997425 0.618101 4 6 0 -4.237236 2.375706 0.526352 5 6 0 -2.951241 2.811314 0.182349 6 6 0 -1.938718 1.883501 -0.070109 7 1 0 -6.030555 -0.535491 0.774497 8 1 0 -1.426188 -0.210728 -0.200441 9 1 0 -3.696957 -0.996162 0.404272 10 6 0 -5.856165 0.524378 1.037361 11 6 0 -5.347355 3.362473 0.751158 12 1 0 -2.739442 3.877505 0.109108 13 1 0 -0.938813 2.225776 -0.330324 14 16 0 -7.238810 1.501252 0.312311 15 1 0 -5.122673 4.373768 0.356100 16 1 0 -5.631308 3.447246 1.817826 17 1 0 -5.940837 0.559506 2.146517 18 8 0 -6.485888 2.964535 -0.022400 19 8 0 -8.158031 1.670324 1.440384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395801 0.000000 3 C 2.429438 1.405234 0.000000 4 C 2.799167 2.428414 1.408768 0.000000 5 C 2.419873 2.797798 2.433520 1.400670 0.000000 6 C 1.399309 2.423246 2.808984 2.425122 1.396343 7 H 4.032702 2.644176 2.162058 3.428212 4.586275 8 H 1.089262 2.156057 3.415215 3.888426 3.406619 9 H 2.153884 1.088379 2.165071 3.417061 3.886157 10 C 3.786181 2.503897 1.483641 2.511867 3.794694 11 C 4.300554 3.799418 2.511131 1.502202 2.523625 12 H 3.406482 3.887253 3.420919 2.161685 1.089489 13 H 2.160812 3.409045 3.897397 3.411154 2.157674 14 S 5.130719 4.009458 2.787904 3.133676 4.485131 15 H 4.846501 4.600747 3.440774 2.192085 2.680778 16 H 4.855402 4.259138 2.947801 2.181637 3.203428 17 H 4.299012 3.078581 2.136338 2.970820 4.226852 18 O 4.925652 4.178731 2.858049 2.388364 3.543886 19 O 6.223866 5.051682 3.795857 4.087254 5.476785 6 7 8 9 10 6 C 0.000000 7 H 4.827837 0.000000 8 H 2.159969 4.717645 0.000000 9 H 3.407183 2.407274 2.477696 0.000000 10 C 4.291863 1.105817 4.658028 2.715700 0.000000 11 C 3.805344 3.957452 5.389699 4.673526 2.897513 12 H 2.156231 5.545152 4.305125 4.975600 4.671090 13 H 1.088428 5.896700 2.488163 4.304402 5.380118 14 S 5.327600 2.412844 6.081148 4.334773 1.841653 15 H 4.064561 5.010003 5.915348 5.556181 3.977428 16 H 4.432247 4.136439 5.927665 5.048141 3.033619 17 H 4.762704 1.757699 5.146215 3.238907 1.112938 18 O 4.674148 3.618363 5.976166 4.862850 2.733864 19 O 6.403661 3.136109 7.179719 5.299515 2.602731 11 12 13 14 15 11 C 0.000000 12 H 2.734721 0.000000 13 H 4.679415 2.482655 0.000000 14 S 2.689671 5.092365 6.374000 0.000000 15 H 1.108726 2.446849 4.752866 3.568095 0.000000 16 H 1.107066 3.386404 5.303400 2.938967 1.803828 17 H 3.186827 5.040743 5.825070 2.436376 4.292270 18 O 1.432831 3.858325 5.604518 1.679321 1.996887 19 O 3.352357 6.000421 7.453928 1.464958 4.206861 16 17 18 19 16 H 0.000000 17 H 2.922822 0.000000 18 O 2.085605 3.284120 0.000000 19 O 3.111951 2.578466 2.571144 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 2.998106 -0.930857 -0.162593 2 6 0 1.724908 -1.489737 -0.040610 3 6 0 0.605412 -0.665413 0.164090 4 6 0 0.779301 0.731295 0.224043 5 6 0 2.059881 1.284492 0.097686 6 6 0 3.168561 0.455982 -0.087172 7 1 0 -0.789544 -2.307413 -0.015996 8 1 0 3.861575 -1.577001 -0.315599 9 1 0 1.602043 -2.569714 -0.096487 10 6 0 -0.737624 -1.266591 0.353905 11 6 0 -0.426935 1.614154 0.372923 12 1 0 2.192491 2.364992 0.141518 13 1 0 4.163011 0.888998 -0.177963 14 16 0 -2.087276 -0.325334 -0.473235 15 1 0 -0.234790 2.670513 0.096413 16 1 0 -0.854751 1.580948 1.393446 17 1 0 -0.970128 -1.339227 1.439859 18 8 0 -1.417760 1.211022 -0.580363 19 8 0 -3.157635 -0.324361 0.526981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255509 0.6886039 0.5673760 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 341.1047307370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000036 -0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675988340E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099117 -0.000081978 0.000028653 2 6 0.000127645 -0.000017870 -0.000027364 3 6 -0.000050643 0.000096636 -0.000000777 4 6 0.000008112 -0.000095500 0.000000871 5 6 0.000103479 -0.000063464 -0.000016718 6 6 -0.000074658 0.000123228 0.000019570 7 1 -0.000008164 -0.000028320 0.000016382 8 1 0.000010585 0.000016192 -0.000003053 9 1 -0.000014460 0.000009893 0.000004007 10 6 -0.000013676 0.000077459 -0.000022829 11 6 -0.000053317 0.000017893 -0.000010010 12 1 -0.000017259 0.000005694 0.000007414 13 1 0.000007258 -0.000019594 -0.000004701 14 16 0.000068344 0.000027600 0.000006309 15 1 0.000012190 0.000010905 0.000000596 16 1 0.000020642 0.000007303 -0.000005848 17 1 0.000000180 -0.000024160 -0.000014240 18 8 -0.000022963 -0.000040970 0.000017271 19 8 -0.000004180 -0.000020948 0.000004468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127645 RMS 0.000044849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096188 RMS 0.000019846 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -5.49D-07 DEPred=-4.07D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.72D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00690 0.01554 0.01649 0.01824 Eigenvalues --- 0.01953 0.01997 0.01998 0.02066 0.02204 Eigenvalues --- 0.02371 0.04866 0.05377 0.05847 0.06999 Eigenvalues --- 0.07523 0.09785 0.10606 0.11293 0.11770 Eigenvalues --- 0.14112 0.15468 0.16000 0.16006 0.16066 Eigenvalues --- 0.19624 0.21893 0.22017 0.22526 0.23033 Eigenvalues --- 0.24485 0.28263 0.29848 0.34297 0.34776 Eigenvalues --- 0.34813 0.34900 0.35103 0.35492 0.35640 Eigenvalues --- 0.36132 0.36546 0.37734 0.39503 0.42391 Eigenvalues --- 0.46189 0.50259 0.51665 0.52214 0.63985 Eigenvalues --- 1.05629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.35564710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50757 -0.52808 -0.11444 0.16769 -0.03274 Iteration 1 RMS(Cart)= 0.00055560 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63768 -0.00009 -0.00004 -0.00019 -0.00023 2.63745 R2 2.64431 0.00004 0.00002 0.00015 0.00018 2.64449 R3 2.05841 0.00000 0.00000 -0.00001 -0.00001 2.05840 R4 2.65551 0.00004 0.00012 0.00004 0.00016 2.65567 R5 2.05674 -0.00001 -0.00001 -0.00002 -0.00003 2.05671 R6 2.66218 -0.00007 -0.00008 -0.00012 -0.00020 2.66198 R7 2.80368 -0.00002 0.00008 -0.00006 0.00002 2.80370 R8 2.64688 0.00001 0.00013 0.00000 0.00012 2.64701 R9 2.83875 0.00003 -0.00002 0.00004 0.00002 2.83877 R10 2.63871 -0.00010 -0.00008 -0.00018 -0.00027 2.63844 R11 2.05884 0.00000 0.00002 0.00000 0.00002 2.05886 R12 2.05683 0.00000 0.00001 0.00000 0.00001 2.05684 R13 2.08969 0.00002 0.00009 0.00005 0.00014 2.08983 R14 3.48022 -0.00005 -0.00035 -0.00001 -0.00036 3.47986 R15 2.10315 -0.00001 -0.00005 0.00003 -0.00002 2.10313 R16 2.09519 0.00001 0.00009 -0.00001 0.00008 2.09527 R17 2.09205 -0.00001 -0.00004 -0.00001 -0.00005 2.09200 R18 2.70766 0.00000 -0.00007 0.00004 -0.00003 2.70763 R19 3.17346 -0.00004 0.00000 -0.00023 -0.00023 3.17323 R20 2.76837 0.00000 0.00003 0.00000 0.00003 2.76840 A1 2.09814 0.00000 -0.00002 0.00001 -0.00001 2.09813 A2 2.09190 0.00002 0.00011 0.00006 0.00017 2.09207 A3 2.09314 -0.00002 -0.00010 -0.00007 -0.00016 2.09298 A4 2.09964 -0.00001 -0.00005 0.00000 -0.00005 2.09959 A5 2.08955 0.00002 0.00008 0.00009 0.00017 2.08972 A6 2.09396 -0.00001 -0.00003 -0.00008 -0.00012 2.09384 A7 2.08226 0.00000 0.00011 -0.00003 0.00007 2.08233 A8 2.09682 -0.00001 -0.00007 -0.00010 -0.00017 2.09666 A9 2.10369 0.00002 -0.00004 0.00013 0.00009 2.10378 A10 2.09507 0.00001 -0.00013 0.00007 -0.00006 2.09501 A11 2.08034 -0.00001 0.00021 0.00004 0.00025 2.08060 A12 2.10709 0.00000 -0.00008 -0.00010 -0.00018 2.10691 A13 2.09846 0.00000 0.00007 -0.00004 0.00003 2.09849 A14 2.09364 -0.00002 -0.00013 -0.00006 -0.00019 2.09345 A15 2.09108 0.00002 0.00006 0.00010 0.00016 2.09125 A16 2.09263 0.00001 0.00003 0.00000 0.00002 2.09265 A17 2.09565 -0.00002 -0.00012 -0.00007 -0.00019 2.09546 A18 2.09488 0.00002 0.00010 0.00007 0.00017 2.09506 A19 1.96178 0.00000 0.00001 0.00000 0.00002 1.96179 A20 1.98105 0.00000 0.00015 0.00004 0.00020 1.98124 A21 1.91813 0.00001 -0.00012 0.00008 -0.00004 1.91809 A22 1.87173 0.00000 0.00000 0.00002 0.00002 1.87174 A23 1.82881 -0.00002 -0.00039 -0.00007 -0.00046 1.82835 A24 1.89494 0.00000 0.00032 -0.00009 0.00023 1.89517 A25 1.97804 0.00000 -0.00014 0.00002 -0.00011 1.97792 A26 1.96496 -0.00001 -0.00008 0.00000 -0.00007 1.96489 A27 1.90073 -0.00001 0.00027 -0.00002 0.00025 1.90098 A28 1.90228 0.00000 0.00003 -0.00002 0.00001 1.90229 A29 1.79464 0.00002 -0.00012 0.00006 -0.00006 1.79458 A30 1.91520 0.00001 0.00003 -0.00004 -0.00001 1.91519 A31 1.77630 0.00001 0.00010 0.00003 0.00014 1.77644 A32 1.80199 -0.00002 0.00010 -0.00010 0.00000 1.80199 A33 1.91160 0.00002 0.00007 0.00025 0.00032 1.91192 A34 2.08364 0.00000 0.00028 0.00006 0.00034 2.08397 D1 -0.00443 0.00000 0.00004 0.00001 0.00005 -0.00438 D2 -3.13729 0.00000 0.00002 0.00005 0.00007 -3.13722 D3 3.13568 0.00000 0.00005 0.00000 0.00005 3.13573 D4 0.00282 0.00000 0.00003 0.00004 0.00007 0.00289 D5 -0.01090 0.00000 0.00000 0.00003 0.00003 -0.01087 D6 3.13662 0.00000 0.00000 0.00004 0.00004 3.13666 D7 3.13217 0.00000 -0.00001 0.00004 0.00003 3.13221 D8 -0.00349 0.00000 -0.00001 0.00005 0.00004 -0.00345 D9 0.01705 0.00000 -0.00001 -0.00004 -0.00005 0.01700 D10 -3.09377 0.00000 -0.00002 0.00015 0.00014 -3.09364 D11 -3.13329 0.00000 0.00001 -0.00007 -0.00006 -3.13336 D12 0.03907 0.00000 0.00000 0.00012 0.00012 0.03919 D13 -0.01449 0.00000 -0.00006 0.00002 -0.00004 -0.01453 D14 3.08776 0.00000 0.00007 0.00014 0.00021 3.08798 D15 3.09621 0.00000 -0.00005 -0.00018 -0.00023 3.09598 D16 -0.08473 0.00000 0.00008 -0.00005 0.00002 -0.08470 D17 -0.33613 0.00000 -0.00013 -0.00047 -0.00060 -0.33674 D18 -2.46422 0.00000 -0.00025 -0.00053 -0.00078 -2.46501 D19 1.69330 -0.00001 -0.00068 -0.00050 -0.00119 1.69212 D20 2.83661 0.00001 -0.00014 -0.00028 -0.00041 2.83620 D21 0.70852 0.00000 -0.00026 -0.00034 -0.00060 0.70792 D22 -1.41714 -0.00001 -0.00069 -0.00031 -0.00100 -1.41813 D23 -0.00068 0.00000 0.00010 0.00003 0.00012 -0.00055 D24 3.13867 0.00000 0.00013 0.00001 0.00014 3.13881 D25 -3.10232 0.00000 -0.00004 -0.00011 -0.00014 -3.10246 D26 0.03703 0.00000 -0.00001 -0.00012 -0.00013 0.03690 D27 -2.82683 0.00000 0.00062 0.00020 0.00082 -2.82602 D28 1.28720 0.00001 0.00075 0.00021 0.00095 1.28815 D29 -0.84097 0.00001 0.00057 0.00027 0.00084 -0.84013 D30 0.27514 0.00000 0.00075 0.00033 0.00108 0.27622 D31 -1.89401 0.00001 0.00087 0.00034 0.00121 -1.89280 D32 2.26100 0.00001 0.00070 0.00040 0.00110 2.26210 D33 0.01343 0.00000 -0.00007 -0.00005 -0.00012 0.01331 D34 -3.13409 0.00000 -0.00007 -0.00006 -0.00013 -3.13422 D35 -3.12592 0.00000 -0.00010 -0.00004 -0.00014 -3.12605 D36 0.00975 0.00000 -0.00010 -0.00005 -0.00014 0.00960 D37 -0.41601 0.00000 -0.00013 0.00051 0.00038 -0.41563 D38 -2.39814 -0.00001 -0.00027 0.00026 -0.00001 -2.39814 D39 -2.59346 0.00000 -0.00025 0.00046 0.00022 -2.59324 D40 1.70760 -0.00002 -0.00039 0.00021 -0.00017 1.70743 D41 1.72251 0.00001 0.00005 0.00058 0.00063 1.72315 D42 -0.25961 0.00000 -0.00009 0.00033 0.00024 -0.25937 D43 1.10509 -0.00002 -0.00100 0.00004 -0.00097 1.10412 D44 -3.07522 -0.00001 -0.00110 0.00008 -0.00101 -3.07623 D45 -1.05298 0.00000 -0.00111 0.00007 -0.00103 -1.05401 D46 -0.46639 0.00000 0.00068 -0.00039 0.00029 -0.46610 D47 1.43253 -0.00001 0.00086 -0.00040 0.00046 1.43299 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002192 0.001800 NO RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-1.066588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213507 0.513442 0.005264 2 6 0 -3.493161 0.071273 0.344227 3 6 0 -4.514009 0.997531 0.617802 4 6 0 -4.237368 2.375713 0.526091 5 6 0 -2.951202 2.811286 0.182416 6 6 0 -1.938751 1.883551 -0.069835 7 1 0 -6.030699 -0.535503 0.773669 8 1 0 -1.426079 -0.210630 -0.200053 9 1 0 -3.697122 -0.996117 0.404338 10 6 0 -5.856247 0.524324 1.036968 11 6 0 -5.347273 3.362752 0.750817 12 1 0 -2.739509 3.877522 0.109362 13 1 0 -0.938736 2.225635 -0.329911 14 16 0 -7.239021 1.501398 0.312916 15 1 0 -5.122556 4.373766 0.354940 16 1 0 -5.630531 3.448285 1.817580 17 1 0 -5.940581 0.558438 2.146170 18 8 0 -6.486413 2.964711 -0.021765 19 8 0 -8.157980 1.669720 1.441334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429372 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419848 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423219 2.808884 2.425076 1.396202 7 H 4.032578 2.644181 2.162137 3.428193 4.586271 8 H 1.089256 2.156048 3.415238 3.888419 3.406503 9 H 2.153867 1.088364 2.165064 3.417005 3.886125 10 C 3.786038 2.503861 1.483654 2.511853 3.794699 11 C 4.300570 3.799589 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161637 1.089499 13 H 2.160784 3.408933 3.897303 3.411192 2.157657 14 S 5.130935 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181572 3.202863 17 H 4.298439 3.078017 2.136310 2.971208 4.227061 18 O 4.926173 4.179173 2.858186 2.388571 3.544425 19 O 6.223828 5.051654 3.795862 4.087456 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717649 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805198 3.957775 5.389710 4.673626 2.897863 12 H 2.156211 5.545090 4.305092 4.975579 4.671021 13 H 1.088435 5.896597 2.487921 4.304358 5.380030 14 S 5.327796 2.412737 6.081487 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431700 4.137686 5.927556 5.048567 3.034773 17 H 4.762483 1.757438 5.145577 3.237858 1.112926 18 O 4.674661 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179719 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679338 2.482836 0.000000 14 S 2.689815 5.092446 6.374271 0.000000 15 H 1.108768 2.446524 4.752666 3.568150 0.000000 16 H 1.107038 3.385300 5.302784 2.939664 1.803848 17 H 3.187977 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679201 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113335 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255098 0.6885765 0.5673254 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 341.1015322229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000014 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677645566E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 -0.000045009 -0.000044712 0.000011678 2 6 0.000070326 -0.000007919 -0.000014608 3 6 -0.000074947 0.000054281 0.000011663 4 6 0.000008901 -0.000070254 0.000000909 5 6 0.000055028 -0.000005012 -0.000011390 6 6 -0.000018951 0.000054686 0.000004818 7 1 0.000000012 -0.000003630 0.000001749 8 1 0.000007950 0.000006303 -0.000001909 9 1 -0.000009003 0.000000270 0.000001057 10 6 0.000024071 0.000009258 -0.000004818 11 6 -0.000048682 0.000015882 -0.000016717 12 1 -0.000005807 0.000003188 0.000002107 13 1 0.000004653 -0.000009583 -0.000001479 14 16 0.000008160 0.000016642 -0.000001399 15 1 0.000004967 -0.000001702 0.000007079 16 1 0.000011387 0.000004068 0.000005232 17 1 -0.000004176 0.000000470 -0.000000546 18 8 0.000001175 -0.000013592 0.000009941 19 8 0.000009946 -0.000008644 -0.000003367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074947 RMS 0.000024672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036446 RMS 0.000010347 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.66D-07 DEPred=-1.07D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.97D-03 DXMaxT set to 1.58D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00649 0.01555 0.01655 0.01824 Eigenvalues --- 0.01958 0.01997 0.02001 0.02066 0.02198 Eigenvalues --- 0.02367 0.04864 0.05422 0.05633 0.06940 Eigenvalues --- 0.07526 0.09770 0.10605 0.11216 0.11794 Eigenvalues --- 0.13327 0.14400 0.16000 0.16014 0.16071 Eigenvalues --- 0.19812 0.21863 0.22011 0.22572 0.23237 Eigenvalues --- 0.24571 0.26458 0.29802 0.32350 0.34759 Eigenvalues --- 0.34814 0.34902 0.35103 0.35478 0.35720 Eigenvalues --- 0.36287 0.36415 0.37997 0.39740 0.41587 Eigenvalues --- 0.46116 0.49280 0.51241 0.51936 0.63367 Eigenvalues --- 1.05962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.19843796D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57326 -0.60889 -0.10773 0.18151 -0.03815 Iteration 1 RMS(Cart)= 0.00014092 RMS(Int)= 0.00000009 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 2.63745 -0.00003 -0.00013 -0.00002 -0.00015 2.63730 R2 2.64449 0.00003 0.00017 -0.00003 0.00014 2.64463 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65567 0.00004 0.00010 0.00009 0.00019 2.65586 R5 2.05671 0.00000 -0.00002 0.00002 0.00000 2.05671 R6 2.66198 -0.00003 -0.00013 -0.00004 -0.00017 2.66181 R7 2.80370 -0.00003 -0.00006 -0.00002 -0.00008 2.80362 R8 2.64701 0.00003 0.00010 0.00006 0.00016 2.64717 R9 2.83877 0.00003 0.00006 0.00003 0.00009 2.83886 R10 2.63844 -0.00003 -0.00014 -0.00001 -0.00015 2.63829 R11 2.05886 0.00000 0.00002 0.00000 0.00001 2.05887 R12 2.05684 0.00000 0.00002 -0.00001 0.00001 2.05685 R13 2.08983 0.00000 0.00007 -0.00002 0.00005 2.08988 R14 3.47986 -0.00001 -0.00016 0.00006 -0.00010 3.47977 R15 2.10313 0.00000 -0.00002 0.00002 0.00000 2.10313 R16 2.09527 0.00000 0.00002 -0.00002 0.00000 2.09527 R17 2.09200 0.00000 -0.00003 0.00003 0.00000 2.09200 R18 2.70763 -0.00001 -0.00003 -0.00004 -0.00007 2.70756 R19 3.17323 -0.00002 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76840 -0.00001 0.00000 -0.00001 -0.00001 2.76839 A1 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A2 2.09207 0.00001 0.00010 0.00003 0.00013 2.09221 A3 2.09298 -0.00001 -0.00011 -0.00004 -0.00015 2.09283 A4 2.09959 0.00000 -0.00002 0.00002 0.00000 2.09959 A5 2.08972 0.00001 0.00012 0.00000 0.00012 2.08984 A6 2.09384 -0.00001 -0.00010 -0.00002 -0.00012 2.09372 A7 2.08233 -0.00001 0.00001 -0.00006 -0.00005 2.08228 A8 2.09666 -0.00001 -0.00007 0.00002 -0.00005 2.09660 A9 2.10378 0.00002 0.00006 0.00004 0.00010 2.10388 A10 2.09501 0.00001 0.00002 0.00003 0.00006 2.09506 A11 2.08060 -0.00001 0.00003 -0.00003 0.00000 2.08059 A12 2.10691 0.00000 -0.00005 -0.00001 -0.00005 2.10686 A13 2.09849 -0.00001 -0.00002 -0.00001 -0.00003 2.09845 A14 2.09345 0.00000 -0.00010 0.00000 -0.00009 2.09336 A15 2.09125 0.00001 0.00011 0.00001 0.00012 2.09137 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09546 -0.00001 -0.00011 -0.00004 -0.00015 2.09531 A18 2.09506 0.00001 0.00011 0.00003 0.00015 2.09520 A19 1.96179 0.00000 0.00002 0.00001 0.00003 1.96182 A20 1.98124 0.00000 0.00001 -0.00002 -0.00001 1.98124 A21 1.91809 0.00000 0.00005 0.00000 0.00005 1.91814 A22 1.87174 0.00000 0.00006 -0.00001 0.00005 1.87179 A23 1.82835 0.00000 -0.00019 0.00005 -0.00014 1.82821 A24 1.89517 0.00000 0.00003 -0.00002 0.00001 1.89518 A25 1.97792 0.00000 -0.00004 -0.00003 -0.00006 1.97786 A26 1.96489 -0.00001 -0.00004 -0.00006 -0.00010 1.96479 A27 1.90098 0.00000 0.00005 0.00003 0.00008 1.90106 A28 1.90229 0.00000 -0.00006 -0.00001 -0.00006 1.90223 A29 1.79458 0.00001 0.00007 -0.00001 0.00007 1.79465 A30 1.91519 0.00001 0.00003 0.00008 0.00010 1.91529 A31 1.77644 0.00000 0.00006 -0.00002 0.00003 1.77647 A32 1.80199 -0.00001 -0.00007 -0.00003 -0.00010 1.80188 A33 1.91192 0.00001 0.00013 0.00000 0.00013 1.91205 A34 2.08397 0.00000 0.00005 0.00007 0.00012 2.08409 D1 -0.00438 0.00000 0.00003 0.00001 0.00003 -0.00434 D2 -3.13722 0.00000 0.00004 -0.00005 -0.00001 -3.13724 D3 3.13573 0.00000 0.00001 0.00002 0.00003 3.13576 D4 0.00289 0.00000 0.00002 -0.00004 -0.00002 0.00287 D5 -0.01087 0.00000 0.00001 0.00000 0.00001 -0.01086 D6 3.13666 0.00000 0.00004 -0.00004 0.00000 3.13666 D7 3.13221 0.00000 0.00002 -0.00001 0.00001 3.13222 D8 -0.00345 0.00000 0.00006 -0.00005 0.00000 -0.00345 D9 0.01700 0.00000 -0.00003 0.00000 -0.00003 0.01697 D10 -3.09364 0.00000 0.00007 -0.00003 0.00004 -3.09360 D11 -3.13336 0.00000 -0.00004 0.00005 0.00002 -3.13334 D12 0.03919 0.00000 0.00006 0.00003 0.00009 0.03928 D13 -0.01453 0.00000 0.00000 -0.00001 -0.00001 -0.01454 D14 3.08798 0.00000 0.00010 0.00000 0.00010 3.08808 D15 3.09598 0.00000 -0.00010 0.00001 -0.00009 3.09589 D16 -0.08470 0.00000 0.00000 0.00003 0.00003 -0.08467 D17 -0.33674 0.00000 -0.00006 0.00000 -0.00005 -0.33679 D18 -2.46501 0.00000 -0.00016 0.00003 -0.00013 -2.46514 D19 1.69212 0.00000 -0.00025 0.00007 -0.00018 1.69194 D20 2.83620 0.00000 0.00004 -0.00002 0.00002 2.83622 D21 0.70792 0.00000 -0.00006 0.00001 -0.00005 0.70787 D22 -1.41813 0.00000 -0.00015 0.00005 -0.00010 -1.41824 D23 -0.00055 0.00000 0.00003 0.00002 0.00005 -0.00050 D24 3.13881 0.00000 0.00005 0.00001 0.00006 3.13888 D25 -3.10246 0.00000 -0.00007 0.00001 -0.00006 -3.10253 D26 0.03690 0.00000 -0.00005 0.00000 -0.00005 0.03685 D27 -2.82602 -0.00001 0.00005 0.00002 0.00007 -2.82594 D28 1.28815 0.00001 0.00019 0.00010 0.00029 1.28844 D29 -0.84013 0.00000 0.00015 0.00002 0.00017 -0.83996 D30 0.27622 0.00000 0.00015 0.00004 0.00019 0.27640 D31 -1.89280 0.00001 0.00029 0.00011 0.00040 -1.89240 D32 2.26210 0.00000 0.00025 0.00003 0.00028 2.26239 D33 0.01331 0.00000 -0.00003 -0.00001 -0.00005 0.01326 D34 -3.13422 0.00000 -0.00007 0.00003 -0.00004 -3.13426 D35 -3.12605 0.00000 -0.00006 -0.00001 -0.00006 -3.12612 D36 0.00960 0.00000 -0.00009 0.00004 -0.00006 0.00955 D37 -0.41563 0.00000 -0.00001 -0.00008 -0.00008 -0.41571 D38 -2.39814 0.00000 -0.00015 -0.00006 -0.00020 -2.39835 D39 -2.59324 0.00000 -0.00009 -0.00006 -0.00015 -2.59339 D40 1.70743 0.00000 -0.00022 -0.00004 -0.00027 1.70716 D41 1.72315 0.00000 0.00009 -0.00011 -0.00002 1.72313 D42 -0.25937 0.00000 -0.00005 -0.00009 -0.00014 -0.25951 D43 1.10412 -0.00001 -0.00026 -0.00010 -0.00036 1.10377 D44 -3.07623 0.00000 -0.00024 -0.00011 -0.00035 -3.07658 D45 -1.05401 0.00000 -0.00026 -0.00009 -0.00035 -1.05436 D46 -0.46610 0.00000 0.00015 0.00013 0.00028 -0.46582 D47 1.43299 -0.00001 0.00015 0.00008 0.00022 1.43322 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.729453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4053 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,14) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.107 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(14,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(14,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2139 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.732 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9685 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3087 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1295 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.035 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2094 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7172 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2344 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9459 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8196 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0611 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0378 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4024 -DE/DX = 0.0 ! ! A20 A(3,10,14) 113.5169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 109.8985 -DE/DX = 0.0 ! ! A22 A(7,10,14) 107.2431 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.7566 -DE/DX = 0.0 ! ! A24 A(14,10,17) 108.5851 -DE/DX = 0.0 ! ! A25 A(4,11,15) 113.3266 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.5797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 108.918 -DE/DX = 0.0 ! ! A28 A(15,11,16) 108.9934 -DE/DX = 0.0 ! ! A29 A(15,11,18) 102.8221 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7324 -DE/DX = 0.0 ! ! A31 A(10,14,18) 101.7823 -DE/DX = 0.0 ! ! A32 A(10,14,19) 103.2463 -DE/DX = 0.0 ! ! A33 A(18,14,19) 109.5447 -DE/DX = 0.0 ! ! A34 A(11,18,14) 119.403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2508 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7497 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6643 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6228 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7173 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4622 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1977 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2523 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5282 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2454 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8326 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.853 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2935 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -141.2347 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 96.9513 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5021 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 40.561 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -81.2531 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0316 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8407 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7579 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -161.9188 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 73.8057 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -48.136 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -108.4494 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 129.6089 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7627 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5774 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1097 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5502 -DE/DX = 0.0 ! ! D37 D(3,10,14,18) -23.8138 -DE/DX = 0.0 ! ! D38 D(3,10,14,19) -137.4036 -DE/DX = 0.0 ! ! D39 D(7,10,14,18) -148.5816 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) 97.8286 -DE/DX = 0.0 ! ! D41 D(17,10,14,18) 98.7289 -DE/DX = 0.0 ! ! D42 D(17,10,14,19) -14.8608 -DE/DX = 0.0 ! ! D43 D(4,11,18,14) 63.2615 -DE/DX = 0.0 ! ! D44 D(15,11,18,14) -176.2549 -DE/DX = 0.0 ! ! D45 D(16,11,18,14) -60.3905 -DE/DX = 0.0 ! ! D46 D(10,14,18,11) -26.7054 -DE/DX = 0.0 ! ! D47 D(19,14,18,11) 82.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213507 0.513442 0.005264 2 6 0 -3.493161 0.071273 0.344227 3 6 0 -4.514009 0.997531 0.617802 4 6 0 -4.237368 2.375713 0.526091 5 6 0 -2.951202 2.811286 0.182416 6 6 0 -1.938751 1.883551 -0.069835 7 1 0 -6.030699 -0.535503 0.773669 8 1 0 -1.426079 -0.210630 -0.200053 9 1 0 -3.697122 -0.996117 0.404338 10 6 0 -5.856247 0.524324 1.036968 11 6 0 -5.347273 3.362752 0.750817 12 1 0 -2.739509 3.877522 0.109362 13 1 0 -0.938736 2.225635 -0.329911 14 16 0 -7.239021 1.501398 0.312916 15 1 0 -5.122556 4.373766 0.354940 16 1 0 -5.630531 3.448285 1.817580 17 1 0 -5.940581 0.558438 2.146170 18 8 0 -6.486413 2.964711 -0.021765 19 8 0 -8.157980 1.669720 1.441334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429372 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419848 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423219 2.808884 2.425076 1.396202 7 H 4.032578 2.644181 2.162137 3.428193 4.586271 8 H 1.089256 2.156048 3.415238 3.888419 3.406503 9 H 2.153867 1.088364 2.165064 3.417005 3.886125 10 C 3.786038 2.503861 1.483654 2.511853 3.794699 11 C 4.300570 3.799589 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161637 1.089499 13 H 2.160784 3.408933 3.897303 3.411192 2.157657 14 S 5.130935 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181572 3.202863 17 H 4.298439 3.078017 2.136310 2.971208 4.227061 18 O 4.926173 4.179173 2.858186 2.388571 3.544425 19 O 6.223828 5.051654 3.795862 4.087456 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717649 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805198 3.957775 5.389710 4.673626 2.897863 12 H 2.156211 5.545090 4.305092 4.975579 4.671021 13 H 1.088435 5.896597 2.487921 4.304358 5.380030 14 S 5.327796 2.412737 6.081487 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431700 4.137686 5.927556 5.048567 3.034773 17 H 4.762483 1.757438 5.145577 3.237858 1.112926 18 O 4.674661 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179719 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679338 2.482836 0.000000 14 S 2.689815 5.092446 6.374271 0.000000 15 H 1.108768 2.446524 4.752666 3.568150 0.000000 16 H 1.107038 3.385300 5.302784 2.939664 1.803848 17 H 3.187977 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679201 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113335 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255098 0.6885765 0.5673254 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100423 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125095 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166743 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811372 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861585 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790855 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558797 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.111140 2 C -0.207616 3 C 0.095741 4 C -0.100423 5 C -0.125095 6 C -0.166743 7 H 0.188628 8 H 0.145873 9 H 0.153596 10 C -0.611927 11 C -0.020743 12 H 0.148904 13 H 0.150861 14 S 1.220312 15 H 0.154591 16 H 0.138415 17 H 0.209145 18 O -0.558797 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034733 2 C -0.054020 3 C 0.095741 4 C -0.100423 5 C 0.023809 6 C -0.015882 10 C -0.214153 11 C 0.272263 14 S 1.220312 18 O -0.558797 19 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9232 Z= -0.8325 Tot= 4.1605 N-N= 3.411015322229D+02 E-N=-6.104207779297D+02 KE=-3.436845364973D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C8H8O2S1|HYT215|07-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2135071797,0.5134421831,0.005264463|C,-3.49316 14141,0.0712732489,0.344227196|C,-4.5140086537,0.9975305507,0.61780173 29|C,-4.2373678799,2.3757126231,0.5260912523|C,-2.9512016475,2.8112862 453,0.1824163299|C,-1.9387506347,1.8835505478,-0.0698348835|H,-6.03069 9145,-0.5355027673,0.773668935|H,-1.4260785507,-0.2106297526,-0.200053 2449|H,-3.6971224959,-0.9961170062,0.404337818|C,-5.856246822,0.524324 2121,1.0369681491|C,-5.3472734325,3.3627517328,0.7508166393|H,-2.73950 91625,3.8775217181,0.109361896|H,-0.938736302,2.2256348394,-0.32991064 3|S,-7.2390212909,1.5013977948,0.3129162105|H,-5.1225559519,4.37376633 18,0.3549398577|H,-5.6305306058,3.4482848576,1.8175795026|H,-5.9405808 04,0.5584381378,2.1461701206|O,-6.4864133465,2.9647108304,-0.021765409 4|O,-8.1579799508,1.6697196924,1.4413337776||Version=EM64W-G09RevD.01| State=1-A|HF=-0.0789678|RMSD=5.741e-009|RMSF=2.467e-005|Dipole=1.47291 55,-0.5138658,-0.4957198|PG=C01 [X(C8H8O2S1)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 15:17:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2135071797,0.5134421831,0.005264463 C,0,-3.4931614141,0.0712732489,0.344227196 C,0,-4.5140086537,0.9975305507,0.6178017329 C,0,-4.2373678799,2.3757126231,0.5260912523 C,0,-2.9512016475,2.8112862453,0.1824163299 C,0,-1.9387506347,1.8835505478,-0.0698348835 H,0,-6.030699145,-0.5355027673,0.773668935 H,0,-1.4260785507,-0.2106297526,-0.2000532449 H,0,-3.6971224959,-0.9961170062,0.404337818 C,0,-5.856246822,0.5243242121,1.0369681491 C,0,-5.3472734325,3.3627517328,0.7508166393 H,0,-2.7395091625,3.8775217181,0.109361896 H,0,-0.938736302,2.2256348394,-0.329910643 S,0,-7.2390212909,1.5013977948,0.3129162105 H,0,-5.1225559519,4.3737663318,0.3549398577 H,0,-5.6305306058,3.4482848576,1.8175795026 H,0,-5.940580804,0.5584381378,2.1461701206 O,0,-6.4864133465,2.9647108304,-0.0217654094 O,0,-8.1579799508,1.6697196924,1.4413337776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4053 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.107 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2139 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.867 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.919 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2977 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.732 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9685 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3087 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1295 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5378 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.035 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2094 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7172 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2344 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9459 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8196 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0611 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0378 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4024 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 113.5169 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 109.8985 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 107.2431 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 104.7566 calculate D2E/DX2 analytically ! ! A24 A(14,10,17) 108.5851 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 113.3266 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.5797 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 108.918 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 108.9934 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 102.8221 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7324 calculate D2E/DX2 analytically ! ! A31 A(10,14,18) 101.7823 calculate D2E/DX2 analytically ! ! A32 A(10,14,19) 103.2463 calculate D2E/DX2 analytically ! ! A33 A(18,14,19) 109.5447 calculate D2E/DX2 analytically ! ! A34 A(11,18,14) 119.403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2508 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7497 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6643 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1653 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6228 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7173 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4622 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1977 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9741 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2523 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5282 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2454 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8326 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.928 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3864 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.853 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -19.2935 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -141.2347 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 96.9513 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 162.5021 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 40.561 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -81.2531 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0316 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8407 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7579 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1143 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -161.9188 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 73.8057 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -48.136 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 15.8262 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -108.4494 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 129.6089 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7627 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5774 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1097 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5502 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,18) -23.8138 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,19) -137.4036 calculate D2E/DX2 analytically ! ! D39 D(7,10,14,18) -148.5816 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) 97.8286 calculate D2E/DX2 analytically ! ! D41 D(17,10,14,18) 98.7289 calculate D2E/DX2 analytically ! ! D42 D(17,10,14,19) -14.8608 calculate D2E/DX2 analytically ! ! D43 D(4,11,18,14) 63.2615 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,14) -176.2549 calculate D2E/DX2 analytically ! ! D45 D(16,11,18,14) -60.3905 calculate D2E/DX2 analytically ! ! D46 D(10,14,18,11) -26.7054 calculate D2E/DX2 analytically ! ! D47 D(19,14,18,11) 82.1045 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 -2.213507 0.513442 0.005264 2 6 0 -3.493161 0.071273 0.344227 3 6 0 -4.514009 0.997531 0.617802 4 6 0 -4.237368 2.375713 0.526091 5 6 0 -2.951202 2.811286 0.182416 6 6 0 -1.938751 1.883551 -0.069835 7 1 0 -6.030699 -0.535503 0.773669 8 1 0 -1.426079 -0.210630 -0.200053 9 1 0 -3.697122 -0.996117 0.404338 10 6 0 -5.856247 0.524324 1.036968 11 6 0 -5.347273 3.362752 0.750817 12 1 0 -2.739509 3.877522 0.109362 13 1 0 -0.938736 2.225635 -0.329911 14 16 0 -7.239021 1.501398 0.312916 15 1 0 -5.122556 4.373766 0.354940 16 1 0 -5.630531 3.448285 1.817580 17 1 0 -5.940581 0.558438 2.146170 18 8 0 -6.486413 2.964711 -0.021765 19 8 0 -8.157980 1.669720 1.441334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429372 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419848 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423219 2.808884 2.425076 1.396202 7 H 4.032578 2.644181 2.162137 3.428193 4.586271 8 H 1.089256 2.156048 3.415238 3.888419 3.406503 9 H 2.153867 1.088364 2.165064 3.417005 3.886125 10 C 3.786038 2.503861 1.483654 2.511853 3.794699 11 C 4.300570 3.799589 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161637 1.089499 13 H 2.160784 3.408933 3.897303 3.411192 2.157657 14 S 5.130935 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181572 3.202863 17 H 4.298439 3.078017 2.136310 2.971208 4.227061 18 O 4.926173 4.179173 2.858186 2.388571 3.544425 19 O 6.223828 5.051654 3.795862 4.087456 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717649 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805198 3.957775 5.389710 4.673626 2.897863 12 H 2.156211 5.545090 4.305092 4.975579 4.671021 13 H 1.088435 5.896597 2.487921 4.304358 5.380030 14 S 5.327796 2.412737 6.081487 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431700 4.137686 5.927556 5.048567 3.034773 17 H 4.762483 1.757438 5.145577 3.237858 1.112926 18 O 4.674661 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179719 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679338 2.482836 0.000000 14 S 2.689815 5.092446 6.374271 0.000000 15 H 1.108768 2.446524 4.752666 3.568150 0.000000 16 H 1.107038 3.385300 5.302784 2.939664 1.803848 17 H 3.187977 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679201 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113335 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255098 0.6885765 0.5673254 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 341.1015322229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Transition States\Ex3\THY-TS-29-3-EXO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677645550E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100423 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125095 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166743 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811372 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020743 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861585 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790855 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558797 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.111140 2 C -0.207616 3 C 0.095741 4 C -0.100423 5 C -0.125095 6 C -0.166743 7 H 0.188628 8 H 0.145873 9 H 0.153596 10 C -0.611927 11 C -0.020743 12 H 0.148904 13 H 0.150861 14 S 1.220312 15 H 0.154591 16 H 0.138415 17 H 0.209145 18 O -0.558797 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034733 2 C -0.054020 3 C 0.095741 4 C -0.100423 5 C 0.023809 6 C -0.015882 10 C -0.214153 11 C 0.272263 14 S 1.220312 18 O -0.558797 19 O -0.703584 APT charges: 1 1 C -0.104316 2 C -0.271713 3 C 0.210387 4 C -0.146019 5 C -0.105652 6 C -0.263770 7 H 0.214050 8 H 0.181975 9 H 0.180933 10 C -0.820979 11 C 0.101588 12 H 0.173432 13 H 0.194150 14 S 1.587654 15 H 0.129609 16 H 0.108399 17 H 0.207796 18 O -0.760400 19 O -0.817146 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077659 2 C -0.090780 3 C 0.210387 4 C -0.146019 5 C 0.067779 6 C -0.069620 10 C -0.399133 11 C 0.339596 14 S 1.587654 18 O -0.760400 19 O -0.817146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9232 Z= -0.8325 Tot= 4.1605 N-N= 3.411015322229D+02 E-N=-6.104207779273D+02 KE=-3.436845364795D+01 Exact polarizability: 142.013 3.477 102.854 -8.207 -0.302 38.576 Approx polarizability: 106.386 5.818 95.490 -10.287 -0.278 30.856 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9583 -0.3501 -0.0531 1.0703 1.4245 1.6681 Low frequencies --- 46.1440 115.6855 147.1280 Diagonal vibrational polarizability: 36.8300329 35.3972395 54.1631598 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1440 115.6855 147.1280 Red. masses -- 5.4265 4.9195 3.6144 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5099 3.4674 5.3472 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 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 18 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.7228 270.8096 296.5862 Red. masses -- 3.9020 4.8801 5.1586 Frc consts -- 0.1288 0.2109 0.2674 IR Inten -- 13.4740 3.1872 19.9373 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 0.05 0.04 -0.27 0.07 0.04 -0.42 -0.04 0.14 0.10 8 1 -0.13 -0.05 -0.31 0.08 0.07 -0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 0.17 0.02 0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 0.01 -0.06 -0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 0.09 0.00 -0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 0.05 0.00 0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 0.06 0.09 -0.22 0.10 -0.07 -0.06 14 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 15 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 16 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 17 1 -0.15 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 18 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 19 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1149 351.4034 431.1482 Red. masses -- 3.8769 4.5260 3.4645 Frc consts -- 0.2658 0.3293 0.3794 IR Inten -- 7.5903 13.1143 39.4408 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 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.27 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 15 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 16 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 17 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 18 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 19 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 10 11 12 A A A Frequencies -- 445.6563 468.6380 558.3045 Red. masses -- 3.0393 3.5935 4.0347 Frc consts -- 0.3556 0.4650 0.7410 IR Inten -- 9.8921 0.2449 5.8691 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 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 -0.09 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 18 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4771 643.4471 692.2077 Red. masses -- 5.4970 7.7082 4.5223 Frc consts -- 1.0838 1.8803 1.2767 IR Inten -- 5.6317 72.2343 23.6814 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 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 15 1 -0.09 0.17 0.04 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 16 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 17 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 18 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 19 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8484 798.3990 831.0134 Red. masses -- 4.8000 1.2223 5.2355 Frc consts -- 1.5606 0.4591 2.1302 IR Inten -- 26.7406 50.0027 8.1643 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 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.15 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 15 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 16 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 17 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 18 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7528 881.2550 902.3507 Red. masses -- 1.7949 2.9467 1.4700 Frc consts -- 0.7872 1.3483 0.7052 IR Inten -- 82.7927 5.0299 11.7204 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 -0.03 -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 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.01 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 15 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 16 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 17 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 18 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1292 971.6137 984.8521 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7980 6.7495 0.6985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.04 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 16 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 17 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 18 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1884 1068.0099 1084.6132 Red. masses -- 1.8474 6.4628 2.4150 Frc consts -- 1.1959 4.3433 1.6739 IR Inten -- 79.4379 150.6682 78.7759 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 0.60 -0.03 0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 8 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 -0.09 -0.02 -0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 -0.01 0.02 0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 0.06 0.04 0.02 -0.03 -0.07 -0.01 0.16 0.10 0.14 12 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 0.03 -0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 16 0.05 0.01 -0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 15 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 16 1 -0.09 -0.09 -0.04 0.30 0.03 0.12 -0.20 0.01 -0.04 17 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 0.59 0.06 0.11 18 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 19 8 -0.09 0.00 0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0523 1131.4163 1150.4188 Red. masses -- 2.5054 1.3005 1.4233 Frc consts -- 1.7993 0.9808 1.1098 IR Inten -- 7.1198 20.5516 8.3299 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 0.09 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 7 1 -0.34 -0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.26 0.51 0.00 9 1 -0.43 0.02 0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 13 1 0.12 -0.15 -0.02 -0.01 0.05 0.01 0.08 -0.42 -0.04 14 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 16 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 17 1 0.50 -0.02 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 18 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8330 1199.9582 1236.7821 Red. masses -- 1.4209 1.1320 1.2296 Frc consts -- 1.1203 0.9604 1.1082 IR Inten -- 9.1437 54.9038 25.7463 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 -0.14 -0.06 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 8 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 9 1 -0.39 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 14 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 17 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 18 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 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 34 35 36 A A A Frequencies -- 1245.9139 1265.1312 1268.6032 Red. masses -- 1.2912 1.2173 1.1280 Frc consts -- 1.1809 1.1480 1.0696 IR Inten -- 29.9654 18.5179 26.2817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.45 -0.04 0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 8 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 0.00 0.00 9 1 0.07 -0.01 -0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 -0.05 -0.01 -0.04 0.03 -0.06 -0.03 12 1 0.28 -0.04 -0.04 0.13 0.01 0.00 0.05 -0.02 0.00 13 1 0.00 0.01 0.00 0.12 -0.20 -0.02 -0.07 0.11 0.02 14 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.27 -0.05 0.05 0.40 0.03 0.46 -0.44 0.17 0.48 16 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 17 1 -0.31 -0.27 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 18 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8917 1294.1461 1354.0861 Red. masses -- 1.8462 1.5709 4.1425 Frc consts -- 1.7625 1.5502 4.4752 IR Inten -- 24.1784 39.6194 5.3162 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 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.45 0.15 0.07 10 6 -0.08 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 -0.01 0.15 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 1 0.05 0.13 0.04 0.19 0.09 0.07 0.05 0.03 0.05 18 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1656 1532.3471 1638.7579 Red. masses -- 4.9330 5.0434 10.4090 Frc consts -- 6.4540 6.9773 16.4699 IR Inten -- 14.6936 38.9013 4.0083 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 0.07 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 -0.05 -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 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.09 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.07 0.12 0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 17 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 18 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8916 2652.9897 2655.3446 Red. masses -- 10.9601 1.0843 1.0856 Frc consts -- 17.5783 4.4963 4.5100 IR Inten -- 16.7740 66.9134 88.5574 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.02 0.04 0.51 0.15 0.02 0.23 0.07 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.02 -0.01 0.04 0.23 -0.04 -0.09 -0.52 0.10 16 1 0.02 -0.07 0.02 0.13 -0.01 -0.31 -0.28 0.01 0.68 17 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 -0.07 -0.03 0.32 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9670 2734.2865 2747.4308 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.4941 89.7796 14.0323 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 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 16 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 17 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.0998 2757.7936 2766.7618 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.6625 213.2695 135.8990 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 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066742620.974143181.13925 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68858 0.56733 Zero-point vibrational energy 356047.9 (Joules/Mol) 85.09750 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.45 211.68 340.59 389.63 (Kelvin) 426.72 490.79 505.59 620.33 641.20 674.26 803.27 832.30 925.78 995.93 1068.79 1148.72 1195.64 1241.31 1267.93 1298.28 1365.58 1397.93 1416.98 1508.11 1536.63 1560.51 1588.48 1627.85 1655.19 1664.42 1726.47 1779.45 1792.59 1820.24 1825.23 1831.40 1861.99 1948.23 2144.01 2204.70 2357.80 2373.82 3817.06 3820.44 3913.42 3934.02 3952.94 3959.65 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.336 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643927D-46 -46.191163 -106.359084 Total V=0 0.153343D+17 16.185663 37.268867 Vib (Bot) 0.843621D-60 -60.073853 -138.325158 Vib (Bot) 1 0.448157D+01 0.651430 1.499973 Vib (Bot) 2 0.176823D+01 0.247538 0.569977 Vib (Bot) 3 0.137931D+01 0.139663 0.321585 Vib (Bot) 4 0.829544D+00 -0.081161 -0.186879 Vib (Bot) 5 0.713349D+00 -0.146698 -0.337785 Vib (Bot) 6 0.642446D+00 -0.192163 -0.442473 Vib (Bot) 7 0.543964D+00 -0.264430 -0.608873 Vib (Bot) 8 0.524558D+00 -0.280207 -0.645200 Vib (Bot) 9 0.403765D+00 -0.393871 -0.906922 Vib (Bot) 10 0.386150D+00 -0.413244 -0.951528 Vib (Bot) 11 0.360337D+00 -0.443291 -1.020715 Vib (Bot) 12 0.278842D+00 -0.554641 -1.277108 Vib (Bot) 13 0.263821D+00 -0.578690 -1.332484 Vib (V=0) 0.200897D+03 2.302974 5.302794 Vib (V=0) 1 0.500938D+01 0.699784 1.611311 Vib (V=0) 2 0.233756D+01 0.368763 0.849108 Vib (V=0) 3 0.196714D+01 0.293836 0.676581 Vib (V=0) 4 0.146858D+01 0.166897 0.384295 Vib (V=0) 5 0.137113D+01 0.137078 0.315635 Vib (V=0) 6 0.131409D+01 0.118624 0.273142 Vib (V=0) 7 0.123885D+01 0.093018 0.214182 Vib (V=0) 8 0.122468D+01 0.088023 0.202679 Vib (V=0) 9 0.114267D+01 0.057921 0.133369 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111631D+01 0.047786 0.110032 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891610D+06 5.950175 13.700784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045010 -0.000044712 0.000011679 2 6 0.000070326 -0.000007919 -0.000014608 3 6 -0.000074945 0.000054281 0.000011661 4 6 0.000008900 -0.000070254 0.000000909 5 6 0.000055028 -0.000005013 -0.000011391 6 6 -0.000018951 0.000054687 0.000004818 7 1 0.000000011 -0.000003630 0.000001748 8 1 0.000007951 0.000006303 -0.000001909 9 1 -0.000009003 0.000000270 0.000001057 10 6 0.000024071 0.000009259 -0.000004817 11 6 -0.000048682 0.000015881 -0.000016717 12 1 -0.000005807 0.000003188 0.000002108 13 1 0.000004653 -0.000009583 -0.000001478 14 16 0.000008161 0.000016637 -0.000001402 15 1 0.000004967 -0.000001702 0.000007079 16 1 0.000011387 0.000004067 0.000005232 17 1 -0.000004176 0.000000470 -0.000000546 18 8 0.000001175 -0.000013590 0.000009941 19 8 0.000009946 -0.000008642 -0.000003365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074945 RMS 0.000024672 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036445 RMS 0.000010347 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02700 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11838 Eigenvalues --- 0.14166 0.14527 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19370 0.21232 0.24579 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33879 0.38440 0.40291 Eigenvalues --- 0.48158 0.49180 0.52698 0.53138 0.53605 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 59.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015719 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 -0.00003 0.00000 -0.00021 -0.00021 2.63724 R2 2.64449 0.00003 0.00000 0.00020 0.00020 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65567 0.00004 0.00000 0.00023 0.00023 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66198 -0.00003 0.00000 -0.00021 -0.00021 2.66178 R7 2.80370 -0.00003 0.00000 -0.00011 -0.00011 2.80359 R8 2.64701 0.00003 0.00000 0.00018 0.00018 2.64719 R9 2.83877 0.00003 0.00000 0.00011 0.00011 2.83888 R10 2.63844 -0.00003 0.00000 -0.00019 -0.00019 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R14 3.47986 -0.00001 0.00000 -0.00001 -0.00001 3.47985 R15 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 R16 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R17 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R18 2.70763 -0.00001 0.00000 -0.00008 -0.00008 2.70755 R19 3.17323 -0.00002 0.00000 -0.00009 -0.00009 3.17314 R20 2.76840 -0.00001 0.00000 -0.00002 -0.00002 2.76838 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09207 0.00001 0.00000 0.00016 0.00016 2.09224 A3 2.09298 -0.00001 0.00000 -0.00018 -0.00018 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08972 0.00001 0.00000 0.00015 0.00015 2.08987 A6 2.09384 -0.00001 0.00000 -0.00017 -0.00017 2.09368 A7 2.08233 -0.00001 0.00000 -0.00007 -0.00007 2.08226 A8 2.09666 -0.00001 0.00000 -0.00005 -0.00005 2.09660 A9 2.10378 0.00002 0.00000 0.00013 0.00013 2.10391 A10 2.09501 0.00001 0.00000 0.00010 0.00010 2.09510 A11 2.08060 -0.00001 0.00000 -0.00002 -0.00002 2.08057 A12 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A13 2.09849 -0.00001 0.00000 -0.00005 -0.00005 2.09843 A14 2.09345 0.00000 0.00000 -0.00011 -0.00011 2.09334 A15 2.09125 0.00001 0.00000 0.00016 0.00016 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09546 -0.00001 0.00000 -0.00018 -0.00018 2.09528 A18 2.09506 0.00001 0.00000 0.00018 0.00018 2.09523 A19 1.96179 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98124 0.00000 0.00000 -0.00007 -0.00007 1.98117 A21 1.91809 0.00000 0.00000 0.00007 0.00007 1.91816 A22 1.87174 0.00000 0.00000 0.00005 0.00005 1.87180 A23 1.82835 0.00000 0.00000 -0.00005 -0.00005 1.82830 A24 1.89517 0.00000 0.00000 -0.00006 -0.00006 1.89511 A25 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A26 1.96489 -0.00001 0.00000 -0.00013 -0.00013 1.96476 A27 1.90098 0.00000 0.00000 0.00008 0.00008 1.90105 A28 1.90229 0.00000 0.00000 -0.00006 -0.00006 1.90223 A29 1.79458 0.00001 0.00000 0.00008 0.00008 1.79466 A30 1.91519 0.00001 0.00000 0.00011 0.00011 1.91530 A31 1.77644 0.00000 0.00000 0.00002 0.00002 1.77646 A32 1.80199 -0.00001 0.00000 -0.00011 -0.00011 1.80188 A33 1.91192 0.00001 0.00000 0.00013 0.00013 1.91205 A34 2.08397 0.00000 0.00000 0.00016 0.00016 2.08414 D1 -0.00438 0.00000 0.00000 0.00002 0.00002 -0.00436 D2 -3.13722 0.00000 0.00000 -0.00001 -0.00001 -3.13724 D3 3.13573 0.00000 0.00000 0.00001 0.00001 3.13574 D4 0.00289 0.00000 0.00000 -0.00002 -0.00002 0.00286 D5 -0.01087 0.00000 0.00000 0.00000 0.00000 -0.01087 D6 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D7 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D8 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D9 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D10 -3.09364 0.00000 0.00000 0.00007 0.00007 -3.09356 D11 -3.13336 0.00000 0.00000 0.00003 0.00003 -3.13333 D12 0.03919 0.00000 0.00000 0.00011 0.00011 0.03930 D13 -0.01453 0.00000 0.00000 -0.00003 -0.00003 -0.01456 D14 3.08798 0.00000 0.00000 0.00007 0.00007 3.08805 D15 3.09598 0.00000 0.00000 -0.00011 -0.00011 3.09587 D16 -0.08470 0.00000 0.00000 0.00000 0.00000 -0.08471 D17 -0.33674 0.00000 0.00000 0.00005 0.00005 -0.33669 D18 -2.46501 0.00000 0.00000 -0.00001 -0.00001 -2.46502 D19 1.69212 0.00000 0.00000 0.00006 0.00006 1.69218 D20 2.83620 0.00000 0.00000 0.00013 0.00013 2.83632 D21 0.70792 0.00000 0.00000 0.00007 0.00007 0.70799 D22 -1.41813 0.00000 0.00000 0.00014 0.00014 -1.41800 D23 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D24 3.13881 0.00000 0.00000 0.00005 0.00005 3.13886 D25 -3.10246 0.00000 0.00000 -0.00006 -0.00006 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82602 -0.00001 0.00000 0.00005 0.00005 -2.82597 D28 1.28815 0.00001 0.00000 0.00027 0.00027 1.28842 D29 -0.84013 0.00000 0.00000 0.00016 0.00016 -0.83997 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 -1.89280 0.00001 0.00000 0.00037 0.00037 -1.89243 D32 2.26210 0.00000 0.00000 0.00026 0.00026 2.26237 D33 0.01331 0.00000 0.00000 -0.00003 -0.00003 0.01328 D34 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D35 -3.12605 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D36 0.00960 0.00000 0.00000 -0.00003 -0.00003 0.00957 D37 -0.41563 0.00000 0.00000 -0.00025 -0.00025 -0.41587 D38 -2.39814 0.00000 0.00000 -0.00036 -0.00036 -2.39850 D39 -2.59324 0.00000 0.00000 -0.00031 -0.00031 -2.59355 D40 1.70743 0.00000 0.00000 -0.00042 -0.00042 1.70701 D41 1.72315 0.00000 0.00000 -0.00025 -0.00025 1.72290 D42 -0.25937 0.00000 0.00000 -0.00036 -0.00036 -0.25973 D43 1.10412 -0.00001 0.00000 -0.00043 -0.00043 1.10369 D44 -3.07623 0.00000 0.00000 -0.00041 -0.00041 -3.07664 D45 -1.05401 0.00000 0.00000 -0.00039 -0.00039 -1.05441 D46 -0.46610 0.00000 0.00000 0.00043 0.00043 -0.46567 D47 1.43299 -0.00001 0.00000 0.00036 0.00036 1.43336 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.177409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4053 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,14) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.107 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(14,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(14,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2139 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.732 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9685 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3087 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1295 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5378 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.035 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2094 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7172 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2344 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9459 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8196 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0611 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0378 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4024 -DE/DX = 0.0 ! ! A20 A(3,10,14) 113.5169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 109.8985 -DE/DX = 0.0 ! ! A22 A(7,10,14) 107.2431 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.7566 -DE/DX = 0.0 ! ! A24 A(14,10,17) 108.5851 -DE/DX = 0.0 ! ! A25 A(4,11,15) 113.3266 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.5797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 108.918 -DE/DX = 0.0 ! ! A28 A(15,11,16) 108.9934 -DE/DX = 0.0 ! ! A29 A(15,11,18) 102.8221 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7324 -DE/DX = 0.0 ! ! A31 A(10,14,18) 101.7823 -DE/DX = 0.0 ! ! A32 A(10,14,19) 103.2463 -DE/DX = 0.0 ! ! A33 A(18,14,19) 109.5447 -DE/DX = 0.0 ! ! A34 A(11,18,14) 119.403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2508 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7497 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6643 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6228 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7173 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4622 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1977 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9741 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2523 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5282 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2454 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8326 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.853 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2935 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -141.2347 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 96.9513 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5021 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 40.561 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -81.2531 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0316 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8407 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7579 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1143 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -161.9188 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 73.8057 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -48.136 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 15.8262 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -108.4494 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 129.6089 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7627 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5774 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1097 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5502 -DE/DX = 0.0 ! ! D37 D(3,10,14,18) -23.8138 -DE/DX = 0.0 ! ! D38 D(3,10,14,19) -137.4036 -DE/DX = 0.0 ! ! D39 D(7,10,14,18) -148.5816 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) 97.8286 -DE/DX = 0.0 ! ! D41 D(17,10,14,18) 98.7289 -DE/DX = 0.0 ! ! D42 D(17,10,14,19) -14.8608 -DE/DX = 0.0 ! ! D43 D(4,11,18,14) 63.2615 -DE/DX = 0.0 ! ! D44 D(15,11,18,14) -176.2549 -DE/DX = 0.0 ! ! D45 D(16,11,18,14) -60.3905 -DE/DX = 0.0 ! ! D46 D(10,14,18,11) -26.7054 -DE/DX = 0.0 ! ! 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GORDON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 07 15:17:40 2017.