Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15500. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chl ero-ts-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.31232 1.09869 -0.05775 C -3.32066 -0.31933 -0.05775 C -2.11081 -1.01985 -0.0577 C -0.89618 -0.32406 -0.05766 C -0.88744 1.07215 -0.05765 C -2.09313 1.78324 -0.0577 C -4.60848 1.81478 -0.05779 C -4.62707 -1.02251 -0.05778 H -2.1125 -2.10883 -0.0577 H 0.04193 -0.87696 -0.05763 H 0.05762 1.61317 -0.05762 H -2.08154 2.87223 -0.05769 H -4.75752 2.44704 -0.94249 S -6.30015 0.37559 0.88413 H -4.75748 2.44724 0.82678 O -7.00739 0.37893 -0.36468 O -7.00711 0.37893 2.13309 H -4.76779 -1.66302 0.82563 H -4.76783 -1.66284 -0.94133 Add virtual bond connecting atoms S14 and C7 Dist= 4.56D+00. Add virtual bond connecting atoms S14 and C8 Dist= 4.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.418 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3982 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4808 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4836 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3998 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.089 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3962 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3998 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.089 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.4125 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0976 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.3751 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.1002 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1002 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4352 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4352 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6504 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.5821 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.7675 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7345 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.6288 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6367 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1227 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.9825 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.8948 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1643 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.68 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.1557 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.1728 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.1483 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.6789 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1553 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.923 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.9216 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 113.4187 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 108.9826 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 113.4194 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 124.2729 calculate D2E/DX2 analytically ! ! A23 A(13,7,15) 107.412 calculate D2E/DX2 analytically ! ! A24 A(14,7,15) 86.2102 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 109.9544 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 112.8628 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 112.8624 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 86.2251 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 124.8163 calculate D2E/DX2 analytically ! ! A30 A(18,8,19) 106.8364 calculate D2E/DX2 analytically ! ! A31 A(7,14,8) 72.6851 calculate D2E/DX2 analytically ! ! A32 A(7,14,16) 90.2541 calculate D2E/DX2 analytically ! ! A33 A(7,14,17) 133.1412 calculate D2E/DX2 analytically ! ! A34 A(8,14,16) 90.1964 calculate D2E/DX2 analytically ! ! A35 A(8,14,17) 133.907 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 120.9634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9993 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -118.5492 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 24.3876 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,15) 118.5637 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 61.4513 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -155.6119 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -61.4358 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 180.0 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9995 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0005 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -24.9564 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) -119.3768 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 119.3634 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 155.043 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,18) 60.6226 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -60.6372 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.9998 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.9998 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.9998 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,14,8) -26.993 calculate D2E/DX2 analytically ! ! D38 D(1,7,14,16) -117.1195 calculate D2E/DX2 analytically ! ! D39 D(1,7,14,17) 107.7056 calculate D2E/DX2 analytically ! ! D40 D(13,7,14,8) 110.9975 calculate D2E/DX2 analytically ! ! D41 D(13,7,14,16) 20.871 calculate D2E/DX2 analytically ! ! D42 D(13,7,14,17) -114.3039 calculate D2E/DX2 analytically ! ! D43 D(15,7,14,8) -140.4743 calculate D2E/DX2 analytically ! ! D44 D(15,7,14,16) 129.3992 calculate D2E/DX2 analytically ! ! D45 D(15,7,14,17) -5.7757 calculate D2E/DX2 analytically ! ! D46 D(2,8,14,7) 27.134 calculate D2E/DX2 analytically ! ! D47 D(2,8,14,16) 117.3389 calculate D2E/DX2 analytically ! ! D48 D(2,8,14,17) -106.82 calculate D2E/DX2 analytically ! ! D49 D(18,8,14,7) 140.1061 calculate D2E/DX2 analytically ! ! D50 D(18,8,14,16) -129.689 calculate D2E/DX2 analytically ! ! D51 D(18,8,14,17) 6.1522 calculate D2E/DX2 analytically ! ! D52 D(19,8,14,7) -111.9747 calculate D2E/DX2 analytically ! ! D53 D(19,8,14,16) -21.7697 calculate D2E/DX2 analytically ! ! D54 D(19,8,14,17) 114.0714 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312316 1.098693 -0.057747 2 6 0 -3.320658 -0.319328 -0.057748 3 6 0 -2.110809 -1.019851 -0.057703 4 6 0 -0.896177 -0.324063 -0.057659 5 6 0 -0.887440 1.072151 -0.057655 6 6 0 -2.093128 1.783243 -0.057697 7 6 0 -4.608476 1.814776 -0.057789 8 6 0 -4.627068 -1.022513 -0.057785 9 1 0 -2.112501 -2.108835 -0.057703 10 1 0 0.041925 -0.876962 -0.057627 11 1 0 0.057624 1.613171 -0.057619 12 1 0 -2.081540 2.872232 -0.057692 13 1 0 -4.757518 2.447043 -0.942495 14 16 0 -6.300145 0.375590 0.884127 15 1 0 -4.757478 2.447240 0.826779 16 8 0 -7.007394 0.378929 -0.364680 17 8 0 -7.007107 0.378926 2.133094 18 1 0 -4.767787 -1.663020 0.825633 19 1 0 -4.767829 -1.662836 -0.941333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418046 0.000000 3 C 2.435538 1.398023 0.000000 4 C 2.803919 2.424486 1.399804 0.000000 5 C 2.425021 2.802992 2.423449 1.396241 0.000000 6 C 1.398223 2.434673 2.803150 2.423516 1.399763 7 C 1.480812 2.492564 3.778022 4.284366 3.794417 8 C 2.495614 1.483636 2.516260 3.795705 4.286308 9 H 3.424586 2.159162 1.088985 2.159828 3.408731 10 H 3.892833 3.408507 2.157471 1.088914 2.159343 11 H 3.408986 3.891959 3.410998 2.159308 1.088967 12 H 2.158761 3.423663 3.892193 3.409016 2.160131 13 H 2.165510 3.240394 4.450537 4.834451 4.201282 14 S 3.215141 3.201154 4.514957 5.529860 5.538008 15 H 2.165516 3.240484 4.450605 4.834459 4.201225 16 O 3.777019 3.764810 5.101703 6.159175 6.166739 17 O 4.355380 4.344797 5.543456 6.529706 6.536840 18 H 3.244351 2.163343 2.872887 4.190749 4.828918 19 H 3.244270 2.163340 2.872975 4.190809 4.828919 6 7 8 9 10 6 C 0.000000 7 C 2.515546 0.000000 8 C 3.780624 2.837350 0.000000 9 H 3.892126 4.650227 2.739187 0.000000 10 H 3.411032 5.373238 4.671261 2.481746 0.000000 11 H 2.157466 4.670453 5.375237 4.308453 2.490182 12 H 1.089051 2.739273 4.652822 4.981163 4.308777 13 H 2.884869 1.097579 3.582952 5.341816 5.904799 14 S 4.535143 2.412511 2.375095 4.959413 6.532813 15 H 2.884779 1.097576 3.583106 5.341913 5.904808 16 O 5.120191 2.812588 2.779241 5.499381 7.166900 17 O 5.560474 3.551770 3.525418 5.911490 7.487682 18 H 4.450933 3.591779 1.100217 2.833651 4.952915 19 H 4.450876 3.591633 1.100220 2.833811 4.953006 11 12 13 14 15 11 H 0.000000 12 H 2.482188 0.000000 13 H 4.966280 2.850354 0.000000 14 S 6.545207 4.991681 3.163411 0.000000 15 H 4.966190 2.850184 1.769274 2.583573 0.000000 16 O 7.178588 5.529453 3.110131 1.435176 3.280185 17 O 7.498868 5.939473 4.335552 1.435174 3.323435 18 H 5.898996 5.344595 4.474260 2.550975 4.110273 19 H 5.898997 5.344512 4.109892 3.136156 4.474266 16 17 18 19 16 O 0.000000 17 O 2.497774 0.000000 18 H 3.256108 3.300538 0.000000 19 H 3.084961 4.316858 1.766966 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 0.909080 0.715553 -0.180175 2 6 0 0.899159 -0.702454 -0.183422 3 6 0 2.088147 -1.404686 0.034857 4 6 0 3.283530 -0.710615 0.255709 5 6 0 3.293813 0.685585 0.259004 6 6 0 2.108929 1.398379 0.041495 7 6 0 -0.364774 1.433466 -0.414061 8 6 0 -0.386496 -1.403793 -0.420896 9 1 0 2.085164 -2.493666 0.033217 10 1 0 4.205446 -1.264838 0.424945 11 1 0 4.223900 1.225269 0.430843 12 1 0 2.121644 2.487350 0.044931 13 1 0 -0.350373 2.066813 -1.310355 14 16 0 -2.200789 -0.004256 0.204175 15 1 0 -0.670734 2.065269 0.429673 16 8 0 -2.670191 0.001312 -1.152055 17 8 0 -3.122235 -0.001150 1.304472 18 1 0 -0.685643 -2.044969 0.421648 19 1 0 -0.365702 -2.043046 -1.316110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3789506 0.5499513 0.5002514 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 328.5297603633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.997273038647E-01 A.U. after 23 cycles NFock= 22 Conv=0.66D-08 -V/T= 1.0029 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 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= 57 RMS=1.43D-02 Max=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.31D-04 Max=5.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.31D-05 Max=1.26D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.47D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.24D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=7.13D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.02D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.18766 -1.10465 -1.08962 -0.99388 -0.98205 Alpha occ. eigenvalues -- -0.88140 -0.84948 -0.77875 -0.74486 -0.72841 Alpha occ. eigenvalues -- -0.62835 -0.58220 -0.57994 -0.56478 -0.55676 Alpha occ. eigenvalues -- -0.55318 -0.53148 -0.52349 -0.51802 -0.51496 Alpha occ. eigenvalues -- -0.46762 -0.45744 -0.44968 -0.44883 -0.44153 Alpha occ. eigenvalues -- -0.38198 -0.36096 -0.34640 -0.31086 Alpha virt. eigenvalues -- -0.08589 -0.00202 0.00364 0.00643 0.05377 Alpha virt. eigenvalues -- 0.08878 0.09508 0.13844 0.14334 0.16960 Alpha virt. eigenvalues -- 0.17317 0.17474 0.17806 0.18519 0.19376 Alpha virt. eigenvalues -- 0.19682 0.20148 0.20865 0.21859 0.22055 Alpha virt. eigenvalues -- 0.22177 0.22233 0.22831 0.25618 0.25864 Alpha virt. eigenvalues -- 0.26155 0.27679 0.30583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.975910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.976005 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141087 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.177400 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.440792 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.445595 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848192 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852733 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852690 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848036 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.821829 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.333915 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.868501 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.717462 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691004 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869494 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820243 Mulliken charges: 1 1 C 0.024090 2 C 0.023995 3 C -0.178145 4 C -0.140968 5 C -0.141087 6 C -0.177400 7 C -0.440792 8 C -0.445595 9 H 0.151808 10 H 0.147267 11 H 0.147310 12 H 0.151964 13 H 0.178171 14 S 1.666085 15 H 0.131499 16 O -0.717462 17 O -0.691004 18 H 0.130506 19 H 0.179757 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024090 2 C 0.023995 3 C -0.026338 4 C 0.006299 5 C 0.006223 6 C -0.025436 7 C -0.131122 8 C -0.135332 14 S 1.666085 16 O -0.717462 17 O -0.691004 APT charges: 1 1 C 0.024090 2 C 0.023995 3 C -0.178145 4 C -0.140968 5 C -0.141087 6 C -0.177400 7 C -0.440792 8 C -0.445595 9 H 0.151808 10 H 0.147267 11 H 0.147310 12 H 0.151964 13 H 0.178171 14 S 1.666085 15 H 0.131499 16 O -0.717462 17 O -0.691004 18 H 0.130506 19 H 0.179757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024090 2 C 0.023995 3 C -0.026338 4 C 0.006299 5 C 0.006223 6 C -0.025436 7 C -0.131122 8 C -0.135332 14 S 1.666085 16 O -0.717462 17 O -0.691004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6565 Y= -0.0559 Z= 1.6803 Tot= 4.0245 N-N= 3.285297603633D+02 E-N=-5.857347088186D+02 KE=-3.400688100761D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.069 1.629 121.251 -11.621 -0.365 52.665 Calling FoFJK, ICntrl= 100147 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 -0.025453412 -0.004039558 -0.001123317 2 6 -0.026709273 0.004120326 -0.001120248 3 6 0.000489521 -0.000885304 0.000564985 4 6 -0.000385598 -0.000031171 0.000025392 5 6 -0.000364143 0.000056152 0.000031595 6 6 0.000411303 0.000999715 0.000581313 7 6 0.005168605 0.011451484 0.045029085 8 6 0.006242452 -0.013551012 0.047027797 9 1 0.000092773 0.000357765 -0.000233732 10 1 -0.000117517 0.000146793 -0.000109863 11 1 -0.000138065 -0.000147566 -0.000111803 12 1 0.000128835 -0.000366553 -0.000229034 13 1 -0.015870532 -0.019309370 0.000588249 14 16 0.056674535 0.001984353 -0.092513911 15 1 0.001334584 -0.001164291 -0.004081277 16 8 -0.007549584 0.000038716 0.011731384 17 8 0.020684449 -0.000705195 -0.002432864 18 1 0.001834237 0.000834620 -0.004591496 19 1 -0.016473171 0.020210096 0.000967745 ------------------------------------------------------------------- Cartesian Forces: Max 0.092513911 RMS 0.018625955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051675450 RMS 0.010415205 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06211 -0.01245 -0.00194 0.00258 0.00754 Eigenvalues --- 0.00978 0.01157 0.01243 0.01528 0.01751 Eigenvalues --- 0.02092 0.02344 0.02353 0.02710 0.02736 Eigenvalues --- 0.02989 0.03767 0.03979 0.04277 0.04912 Eigenvalues --- 0.05431 0.06067 0.06457 0.07847 0.08780 Eigenvalues --- 0.10892 0.10929 0.11054 0.12170 0.12312 Eigenvalues --- 0.14934 0.15242 0.15719 0.23778 0.24295 Eigenvalues --- 0.24483 0.25513 0.25756 0.26425 0.26448 Eigenvalues --- 0.27673 0.28108 0.35871 0.36171 0.46720 Eigenvalues --- 0.47018 0.49443 0.52145 0.53570 0.53688 Eigenvalues --- 0.68500 Eigenvectors required to have negative eigenvalues: R14 R16 A28 A31 A24 1 0.60959 0.59525 -0.16278 -0.16153 -0.16122 A34 A32 A35 A33 D19 1 -0.13559 -0.13479 0.13187 0.12966 -0.09745 RFO step: Lambda0=5.839919542D-02 Lambda=-3.94836731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.03481251 RMS(Int)= 0.00384144 Iteration 2 RMS(Cart)= 0.00507477 RMS(Int)= 0.00081679 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00081677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67972 0.00718 0.00000 0.00583 0.00616 2.68588 R2 2.64226 0.00075 0.00000 0.00477 0.00478 2.64704 R3 2.79833 -0.01769 0.00000 -0.03033 -0.03002 2.76831 R4 2.64188 0.00077 0.00000 0.00531 0.00530 2.64718 R5 2.80367 -0.01859 0.00000 -0.02263 -0.02263 2.78104 R6 2.64525 -0.00084 0.00000 -0.00286 -0.00287 2.64237 R7 2.05788 -0.00036 0.00000 0.00053 0.00053 2.05841 R8 2.63851 -0.00095 0.00000 -0.00023 -0.00025 2.63827 R9 2.05775 -0.00018 0.00000 0.00009 0.00009 2.05784 R10 2.64517 -0.00088 0.00000 -0.00287 -0.00287 2.64230 R11 2.05785 -0.00019 0.00000 -0.00006 -0.00006 2.05779 R12 2.05801 -0.00037 0.00000 0.00043 0.00043 2.05843 R13 2.07412 -0.00944 0.00000 -0.01426 -0.01426 2.05986 R14 4.55899 -0.05168 0.00000 0.23937 0.23904 4.79802 R15 2.07412 -0.00414 0.00000 -0.01654 -0.01654 2.05758 R16 4.48828 -0.05158 0.00000 0.00404 0.00400 4.49228 R17 2.07911 -0.00441 0.00000 -0.00870 -0.00870 2.07041 R18 2.07911 -0.01043 0.00000 -0.01114 -0.01114 2.06798 R19 2.71209 -0.00649 0.00000 -0.00331 -0.00331 2.70878 R20 2.71209 -0.01231 0.00000 -0.00624 -0.00624 2.70585 A1 2.08829 -0.00156 0.00000 -0.00330 -0.00343 2.08486 A2 2.06965 0.00814 0.00000 0.01913 0.01949 2.08914 A3 2.12524 -0.00658 0.00000 -0.01583 -0.01607 2.10918 A4 2.08976 -0.00176 0.00000 -0.00687 -0.00686 2.08290 A5 2.07046 0.00825 0.00000 0.02808 0.02814 2.09860 A6 2.12296 -0.00650 0.00000 -0.02121 -0.02128 2.10168 A7 2.09654 0.00123 0.00000 0.00777 0.00779 2.10432 A8 2.09409 -0.00052 0.00000 -0.00499 -0.00500 2.08909 A9 2.09256 -0.00071 0.00000 -0.00278 -0.00279 2.08977 A10 2.09726 0.00048 0.00000 -0.00171 -0.00171 2.09555 A11 2.08881 -0.00017 0.00000 0.00112 0.00112 2.08993 A12 2.09711 -0.00031 0.00000 0.00059 0.00059 2.09770 A13 2.09741 0.00045 0.00000 -0.00240 -0.00239 2.09502 A14 2.09698 -0.00029 0.00000 0.00096 0.00095 2.09794 A15 2.08879 -0.00016 0.00000 0.00144 0.00143 2.09022 A16 2.09711 0.00116 0.00000 0.00650 0.00655 2.10365 A17 2.09305 -0.00044 0.00000 -0.00478 -0.00481 2.08825 A18 2.09303 -0.00072 0.00000 -0.00172 -0.00175 2.09127 A19 1.97953 0.01927 0.00000 0.05620 0.05276 2.03229 A20 1.90211 -0.01669 0.00000 -0.05288 -0.05254 1.84956 A21 1.97954 0.00126 0.00000 0.03823 0.03434 2.01388 A22 2.16897 -0.01475 0.00000 -0.04243 -0.04171 2.12726 A23 1.87469 -0.00130 0.00000 0.04776 0.04398 1.91867 A24 1.50465 0.01167 0.00000 -0.05626 -0.05531 1.44935 A25 1.91907 -0.01668 0.00000 0.00518 0.00480 1.92387 A26 1.96983 0.00138 0.00000 0.02281 0.02275 1.99258 A27 1.96982 0.02009 0.00000 0.03246 0.03044 2.00026 A28 1.50491 0.01218 0.00000 -0.00803 -0.00826 1.49665 A29 2.17846 -0.01547 0.00000 -0.07659 -0.07600 2.10246 A30 1.86465 -0.00141 0.00000 0.02680 0.02570 1.89035 A31 1.26859 0.02506 0.00000 -0.01363 -0.01414 1.25446 A32 1.57523 0.01261 0.00000 -0.04728 -0.04669 1.52854 A33 2.32375 -0.01757 0.00000 0.04320 0.04304 2.36679 A34 1.57422 0.01284 0.00000 -0.01001 -0.01036 1.56386 A35 2.33712 -0.01830 0.00000 -0.01185 -0.01148 2.32563 A36 2.11121 0.00008 0.00000 0.01665 0.01669 2.12790 D1 0.00000 -0.00004 0.00000 -0.01119 -0.01133 -0.01133 D2 3.14158 -0.00112 0.00000 -0.01325 -0.01321 3.12837 D3 -3.14159 0.00112 0.00000 -0.00732 -0.00760 3.13400 D4 0.00000 0.00005 0.00000 -0.00938 -0.00948 -0.00949 D5 0.00001 0.00045 0.00000 0.01047 0.01054 0.01055 D6 -3.14159 0.00025 0.00000 0.00526 0.00525 -3.13634 D7 3.14159 -0.00075 0.00000 0.00648 0.00677 -3.13483 D8 0.00000 -0.00096 0.00000 0.00126 0.00148 0.00147 D9 -2.06907 0.00974 0.00000 0.07241 0.07449 -1.99458 D10 0.42564 -0.01111 0.00000 0.00758 0.00763 0.43327 D11 2.06933 -0.00485 0.00000 -0.06719 -0.06892 2.00041 D12 1.07253 0.01093 0.00000 0.07637 0.07828 1.15080 D13 -2.71594 -0.00992 0.00000 0.01153 0.01141 -2.70453 D14 -1.07226 -0.00366 0.00000 -0.06323 -0.06514 -1.13739 D15 0.00000 -0.00039 0.00000 0.00449 0.00469 0.00469 D16 3.14159 -0.00020 0.00000 0.00440 0.00452 -3.13708 D17 -3.14158 0.00072 0.00000 0.00662 0.00658 -3.13500 D18 0.00001 0.00091 0.00000 0.00652 0.00641 0.00641 D19 -0.43557 0.01141 0.00000 -0.02731 -0.02758 -0.46315 D20 -2.08352 0.00431 0.00000 -0.02941 -0.02934 -2.11286 D21 2.08328 -0.00991 0.00000 -0.10617 -0.10765 1.97563 D22 2.70601 0.01031 0.00000 -0.02941 -0.02948 2.67653 D23 1.05806 0.00321 0.00000 -0.03152 -0.03125 1.02682 D24 -1.05832 -0.01101 0.00000 -0.10827 -0.10956 -1.16788 D25 0.00000 0.00042 0.00000 0.00295 0.00288 0.00288 D26 -3.14159 0.00027 0.00000 0.00190 0.00183 -3.13976 D27 -3.14159 0.00022 0.00000 0.00305 0.00305 -3.13854 D28 0.00000 0.00007 0.00000 0.00200 0.00201 0.00201 D29 0.00000 -0.00001 0.00000 -0.00372 -0.00378 -0.00379 D30 3.14159 -0.00016 0.00000 -0.00176 -0.00173 3.13986 D31 3.14159 0.00014 0.00000 -0.00266 -0.00273 3.13886 D32 0.00000 0.00000 0.00000 -0.00070 -0.00068 -0.00069 D33 0.00000 -0.00043 0.00000 -0.00307 -0.00300 -0.00300 D34 3.14159 -0.00022 0.00000 0.00215 0.00230 -3.13930 D35 3.14159 -0.00028 0.00000 -0.00502 -0.00504 3.13655 D36 0.00000 -0.00008 0.00000 0.00020 0.00026 0.00025 D37 -0.47112 0.01003 0.00000 -0.00831 -0.00832 -0.47944 D38 -2.04412 0.00041 0.00000 -0.01251 -0.01265 -2.05677 D39 1.87982 0.00013 0.00000 -0.01820 -0.01837 1.86145 D40 1.93727 0.00173 0.00000 -0.03766 -0.03706 1.90021 D41 0.36427 -0.00788 0.00000 -0.04186 -0.04139 0.32287 D42 -1.99498 -0.00816 0.00000 -0.04755 -0.04711 -2.04209 D43 -2.45174 0.00594 0.00000 -0.02528 -0.02569 -2.47743 D44 2.25844 -0.00367 0.00000 -0.02948 -0.03002 2.22842 D45 -0.10081 -0.00395 0.00000 -0.03517 -0.03574 -0.13654 D46 0.47358 -0.01017 0.00000 0.01238 0.01182 0.48540 D47 2.04795 -0.00090 0.00000 -0.03405 -0.03394 2.01401 D48 -1.86436 -0.00120 0.00000 -0.03128 -0.03110 -1.89546 D49 2.44531 -0.00561 0.00000 0.03420 0.03348 2.47879 D50 -2.26350 0.00366 0.00000 -0.01223 -0.01229 -2.27579 D51 0.10738 0.00336 0.00000 -0.00946 -0.00944 0.09794 D52 -1.95433 -0.00110 0.00000 0.04951 0.04832 -1.90600 D53 -0.37995 0.00816 0.00000 0.00307 0.00256 -0.37740 D54 1.99092 0.00787 0.00000 0.00585 0.00540 1.99632 Item Value Threshold Converged? Maximum Force 0.051675 0.000450 NO RMS Force 0.010415 0.000300 NO Maximum Displacement 0.204265 0.001800 NO RMS Displacement 0.037748 0.001200 NO Predicted change in Energy= 4.158357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.306968 1.119952 -0.074573 2 6 0 -3.331719 -0.301044 -0.058135 3 6 0 -2.122740 -1.008529 -0.045603 4 6 0 -0.900898 -0.328606 -0.043513 5 6 0 -0.877202 1.067287 -0.050476 6 6 0 -2.075582 1.787554 -0.064134 7 6 0 -4.566552 1.867576 -0.097412 8 6 0 -4.615820 -1.019958 -0.051936 9 1 0 -2.134944 -2.097694 -0.037254 10 1 0 0.030923 -0.892064 -0.035450 11 1 0 0.073051 1.599063 -0.047232 12 1 0 -2.052994 2.876570 -0.071702 13 1 0 -4.769097 2.449932 -0.996303 14 16 0 -6.309599 0.331159 0.926189 15 1 0 -4.768754 2.468644 0.787668 16 8 0 -6.993421 0.368053 -0.333071 17 8 0 -7.016375 0.270833 2.170009 18 1 0 -4.756685 -1.679074 0.811832 19 1 0 -4.820441 -1.595063 -0.960196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421307 0.000000 3 C 2.435913 1.400830 0.000000 4 C 2.808640 2.431021 1.398284 0.000000 5 C 2.430456 2.810167 2.420826 1.396111 0.000000 6 C 1.400754 2.437244 2.796543 2.420422 1.398244 7 C 1.464929 2.495851 3.774505 4.273540 3.775443 8 C 2.508550 1.471662 2.493114 3.778714 4.281805 9 H 3.424657 2.158855 1.089265 2.156985 3.405759 10 H 3.897596 3.414261 2.156833 1.088963 2.159623 11 H 3.413916 3.899101 3.408964 2.159745 1.088935 12 H 2.158278 3.425281 3.885813 3.406064 2.157879 13 H 2.180884 3.242544 4.457353 4.857062 4.237115 14 S 3.261826 3.199429 4.502103 5.534407 5.568365 15 H 2.167775 3.232898 4.448199 4.845181 4.220244 16 O 3.771222 3.732472 5.069631 6.139057 6.162542 17 O 4.418014 4.343772 5.522080 6.531314 6.576802 18 H 3.274437 2.164794 2.849999 4.174023 4.830782 19 H 3.232064 2.168984 2.908280 4.219838 4.844050 6 7 8 9 10 6 C 0.000000 7 C 2.492477 0.000000 8 C 3.786170 2.888312 0.000000 9 H 3.885795 4.651849 2.704898 0.000000 10 H 3.408598 5.362484 4.648532 2.478816 0.000000 11 H 2.156952 4.647638 5.370736 4.305967 2.491511 12 H 1.089276 2.708635 4.663839 4.975058 4.306579 13 H 2.926210 1.090031 3.599370 5.342232 5.927257 14 S 4.585709 2.539005 2.377211 4.924966 6.528648 15 H 2.905620 1.088824 3.591472 5.335625 5.916822 16 O 5.125666 2.862481 2.767418 5.456392 7.142681 17 O 5.630565 3.700326 3.516510 5.857499 7.475345 18 H 4.469132 3.666278 1.095614 2.787420 4.925288 19 H 4.447390 3.577530 1.094327 2.883808 4.988496 11 12 13 14 15 11 H 0.000000 12 H 2.480462 0.000000 13 H 5.007107 2.900711 0.000000 14 S 6.579768 5.059010 3.249357 0.000000 15 H 4.989620 2.877546 1.784069 2.638604 0.000000 16 O 7.178588 5.546962 3.117966 1.433427 3.258479 17 O 7.545880 6.037406 4.452444 1.431872 3.434099 18 H 5.900044 5.370704 4.507571 2.542765 4.147806 19 H 5.914576 5.333262 4.045482 3.079996 4.423959 16 17 18 19 16 O 0.000000 17 O 2.505073 0.000000 18 H 3.241068 3.279174 0.000000 19 H 2.994821 4.254630 1.775163 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 0.930053 0.740934 -0.173963 2 6 0 0.879227 -0.678820 -0.216752 3 6 0 2.052601 -1.414356 -0.005792 4 6 0 3.263445 -0.763627 0.250341 5 6 0 3.311044 0.630742 0.301275 6 6 0 2.148503 1.378842 0.091676 7 6 0 -0.290428 1.518111 -0.402956 8 6 0 -0.394961 -1.367337 -0.477861 9 1 0 2.021086 -2.502579 -0.041499 10 1 0 4.167823 -1.348635 0.410677 11 1 0 4.252492 1.139755 0.502178 12 1 0 2.190067 2.466647 0.130083 13 1 0 -0.311287 2.135664 -1.300931 14 16 0 -2.219524 -0.011538 0.217777 15 1 0 -0.644982 2.092885 0.451131 16 8 0 -2.654525 0.084681 -1.144658 17 8 0 -3.147783 -0.098162 1.304557 18 1 0 -0.706063 -2.052353 0.318593 19 1 0 -0.435193 -1.905870 -1.429657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3471669 0.5472080 0.4977113 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 328.1129471209 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.021518 0.001171 0.004466 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103832729604 A.U. after 19 cycles NFock= 18 Conv=0.43D-08 -V/T= 1.0031 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 -0.019356035 -0.004393833 -0.001926075 2 6 -0.020679275 0.003838608 -0.001560975 3 6 0.000708921 -0.000534011 0.001331596 4 6 -0.000337823 -0.000240748 0.000081564 5 6 -0.000291584 0.000267657 0.000022370 6 6 0.000512348 0.000706104 0.000862519 7 6 0.004795334 0.009995910 0.035762909 8 6 0.001619008 -0.011156143 0.040779147 9 1 0.000043746 0.000238861 -0.000278985 10 1 -0.000066101 0.000119237 -0.000158184 11 1 -0.000099100 -0.000119934 -0.000129869 12 1 0.000089687 -0.000251696 -0.000176232 13 1 -0.013089238 -0.017379465 0.000002452 14 16 0.047104541 0.002550212 -0.078060307 15 1 0.000466504 -0.000561191 -0.002467391 16 8 -0.006980538 0.000416524 0.008897927 17 8 0.017074667 -0.001179724 -0.000603207 18 1 0.002405441 -0.000148387 -0.003595059 19 1 -0.013920502 0.017832017 0.001215801 ------------------------------------------------------------------- Cartesian Forces: Max 0.078060307 RMS 0.015554778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045023615 RMS 0.008569715 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06354 -0.01194 -0.00232 0.00259 0.00750 Eigenvalues --- 0.00978 0.01157 0.01243 0.01546 0.01750 Eigenvalues --- 0.02091 0.02348 0.02366 0.02710 0.02736 Eigenvalues --- 0.02989 0.03765 0.03975 0.04276 0.04903 Eigenvalues --- 0.05425 0.06032 0.06420 0.07843 0.08778 Eigenvalues --- 0.10891 0.10929 0.11054 0.12156 0.12296 Eigenvalues --- 0.14933 0.15240 0.15719 0.23773 0.24294 Eigenvalues --- 0.24482 0.25512 0.25757 0.26424 0.26448 Eigenvalues --- 0.27674 0.28108 0.35865 0.36165 0.46710 Eigenvalues --- 0.47018 0.49444 0.52144 0.53570 0.53687 Eigenvalues --- 0.68499 Eigenvectors required to have negative eigenvalues: R14 R16 A28 A31 A24 1 -0.61342 -0.59269 0.16328 0.16081 0.15918 A34 A32 A35 A33 D19 1 0.14069 0.13704 -0.13052 -0.12873 0.10078 RFO step: Lambda0=4.514600356D-02 Lambda=-3.20639083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.319 Iteration 1 RMS(Cart)= 0.03663532 RMS(Int)= 0.00413036 Iteration 2 RMS(Cart)= 0.00546186 RMS(Int)= 0.00082079 Iteration 3 RMS(Cart)= 0.00000904 RMS(Int)= 0.00082076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68588 0.00555 0.00000 0.00568 0.00602 2.69190 R2 2.64704 0.00077 0.00000 0.00462 0.00463 2.65167 R3 2.76831 -0.01219 0.00000 -0.02559 -0.02531 2.74301 R4 2.64718 0.00085 0.00000 0.00547 0.00546 2.65265 R5 2.78104 -0.01351 0.00000 -0.01973 -0.01967 2.76137 R6 2.64237 -0.00071 0.00000 -0.00307 -0.00309 2.63929 R7 2.05841 -0.00024 0.00000 0.00063 0.00063 2.05904 R8 2.63827 -0.00064 0.00000 0.00025 0.00024 2.63851 R9 2.05784 -0.00012 0.00000 0.00017 0.00017 2.05801 R10 2.64230 -0.00075 0.00000 -0.00299 -0.00299 2.63931 R11 2.05779 -0.00015 0.00000 -0.00009 -0.00009 2.05770 R12 2.05843 -0.00025 0.00000 0.00049 0.00049 2.05892 R13 2.05986 -0.00685 0.00000 -0.01197 -0.01197 2.04789 R14 4.79802 -0.04196 0.00000 0.24231 0.24198 5.04001 R15 2.05758 -0.00240 0.00000 -0.01313 -0.01313 2.04445 R16 4.49228 -0.04502 0.00000 -0.00799 -0.00802 4.48425 R17 2.07041 -0.00305 0.00000 -0.00728 -0.00728 2.06313 R18 2.06798 -0.00778 0.00000 -0.00925 -0.00925 2.05873 R19 2.70878 -0.00448 0.00000 -0.00191 -0.00191 2.70687 R20 2.70585 -0.00890 0.00000 -0.00476 -0.00476 2.70109 A1 2.08486 -0.00126 0.00000 -0.00251 -0.00263 2.08223 A2 2.08914 0.00656 0.00000 0.01725 0.01755 2.10669 A3 2.10918 -0.00530 0.00000 -0.01476 -0.01494 2.09423 A4 2.08290 -0.00147 0.00000 -0.00728 -0.00729 2.07560 A5 2.09860 0.00647 0.00000 0.02525 0.02535 2.12395 A6 2.10168 -0.00500 0.00000 -0.01798 -0.01807 2.08361 A7 2.10432 0.00108 0.00000 0.00768 0.00770 2.11202 A8 2.08909 -0.00050 0.00000 -0.00526 -0.00526 2.08383 A9 2.08977 -0.00058 0.00000 -0.00242 -0.00243 2.08734 A10 2.09555 0.00032 0.00000 -0.00153 -0.00153 2.09403 A11 2.08993 -0.00009 0.00000 0.00120 0.00120 2.09113 A12 2.09770 -0.00023 0.00000 0.00033 0.00033 2.09803 A13 2.09502 0.00030 0.00000 -0.00242 -0.00241 2.09261 A14 2.09794 -0.00021 0.00000 0.00086 0.00086 2.09879 A15 2.09022 -0.00009 0.00000 0.00156 0.00155 2.09177 A16 2.10365 0.00102 0.00000 0.00593 0.00596 2.10961 A17 2.08825 -0.00042 0.00000 -0.00443 -0.00445 2.08379 A18 2.09127 -0.00061 0.00000 -0.00153 -0.00156 2.08972 A19 2.03229 0.01411 0.00000 0.05002 0.04592 2.07821 A20 1.84956 -0.01322 0.00000 -0.05065 -0.05036 1.79920 A21 2.01388 0.00068 0.00000 0.02968 0.02574 2.03962 A22 2.12726 -0.01238 0.00000 -0.04805 -0.04723 2.08003 A23 1.91867 -0.00109 0.00000 0.04355 0.03965 1.95832 A24 1.44935 0.00945 0.00000 -0.05224 -0.05140 1.39794 A25 1.92387 -0.01265 0.00000 0.01111 0.01083 1.93470 A26 1.99258 0.00083 0.00000 0.01970 0.01958 2.01216 A27 2.00026 0.01473 0.00000 0.02595 0.02396 2.02422 A28 1.49665 0.01086 0.00000 -0.00295 -0.00326 1.49340 A29 2.10246 -0.01366 0.00000 -0.08209 -0.08160 2.02086 A30 1.89035 -0.00088 0.00000 0.02592 0.02501 1.91535 A31 1.25446 0.01996 0.00000 -0.01631 -0.01677 1.23769 A32 1.52854 0.01042 0.00000 -0.05003 -0.04946 1.47908 A33 2.36679 -0.01367 0.00000 0.04850 0.04836 2.41515 A34 1.56386 0.01163 0.00000 -0.00904 -0.00944 1.55442 A35 2.32563 -0.01539 0.00000 -0.01375 -0.01337 2.31226 A36 2.12790 -0.00033 0.00000 0.01660 0.01665 2.14455 D1 -0.01133 -0.00005 0.00000 -0.01244 -0.01255 -0.02388 D2 3.12837 -0.00076 0.00000 -0.01596 -0.01591 3.11246 D3 3.13400 0.00087 0.00000 -0.00754 -0.00779 3.12622 D4 -0.00949 0.00015 0.00000 -0.01105 -0.01114 -0.02063 D5 0.01055 0.00037 0.00000 0.01223 0.01227 0.02282 D6 -3.13634 0.00018 0.00000 0.00581 0.00579 -3.13055 D7 -3.13483 -0.00053 0.00000 0.00734 0.00762 -3.12721 D8 0.00147 -0.00072 0.00000 0.00092 0.00113 0.00261 D9 -1.99458 0.00966 0.00000 0.08358 0.08552 -1.90906 D10 0.43327 -0.00912 0.00000 0.00656 0.00653 0.43980 D11 2.00041 -0.00439 0.00000 -0.06868 -0.07009 1.93032 D12 1.15080 0.01059 0.00000 0.08852 0.09029 1.24109 D13 -2.70453 -0.00820 0.00000 0.01150 0.01130 -2.69323 D14 -1.13739 -0.00347 0.00000 -0.06374 -0.06533 -1.20272 D15 0.00469 -0.00028 0.00000 0.00460 0.00478 0.00947 D16 -3.13708 -0.00005 0.00000 0.00519 0.00530 -3.13177 D17 -3.13500 0.00042 0.00000 0.00807 0.00802 -3.12699 D18 0.00641 0.00065 0.00000 0.00866 0.00854 0.01495 D19 -0.46315 0.00961 0.00000 -0.02708 -0.02733 -0.49048 D20 -2.11286 0.00264 0.00000 -0.03694 -0.03697 -2.14983 D21 1.97563 -0.00986 0.00000 -0.11387 -0.11512 1.86051 D22 2.67653 0.00889 0.00000 -0.03062 -0.03069 2.64584 D23 1.02682 0.00192 0.00000 -0.04048 -0.04033 0.98649 D24 -1.16788 -0.01057 0.00000 -0.11741 -0.11848 -1.28636 D25 0.00288 0.00032 0.00000 0.00372 0.00364 0.00652 D26 -3.13976 0.00027 0.00000 0.00283 0.00276 -3.13700 D27 -3.13854 0.00008 0.00000 0.00313 0.00312 -3.13542 D28 0.00201 0.00003 0.00000 0.00224 0.00224 0.00425 D29 -0.00379 -0.00002 0.00000 -0.00414 -0.00419 -0.00798 D30 3.13986 -0.00009 0.00000 -0.00161 -0.00158 3.13828 D31 3.13886 0.00004 0.00000 -0.00324 -0.00331 3.13554 D32 -0.00069 -0.00003 0.00000 -0.00071 -0.00070 -0.00138 D33 -0.00300 -0.00034 0.00000 -0.00392 -0.00385 -0.00686 D34 -3.13930 -0.00015 0.00000 0.00252 0.00266 -3.13664 D35 3.13655 -0.00027 0.00000 -0.00644 -0.00646 3.13009 D36 0.00025 -0.00008 0.00000 0.00000 0.00005 0.00031 D37 -0.47944 0.00815 0.00000 -0.00758 -0.00761 -0.48705 D38 -2.05677 0.00020 0.00000 -0.01518 -0.01549 -2.07227 D39 1.86145 -0.00058 0.00000 -0.02068 -0.02100 1.84045 D40 1.90021 0.00149 0.00000 -0.04018 -0.03942 1.86079 D41 0.32287 -0.00646 0.00000 -0.04777 -0.04731 0.27557 D42 -2.04209 -0.00724 0.00000 -0.05327 -0.05281 -2.09490 D43 -2.47743 0.00495 0.00000 -0.02512 -0.02526 -2.50269 D44 2.22842 -0.00300 0.00000 -0.03272 -0.03314 2.19528 D45 -0.13654 -0.00378 0.00000 -0.03822 -0.03864 -0.17519 D46 0.48540 -0.00859 0.00000 0.01106 0.01060 0.49600 D47 2.01401 -0.00130 0.00000 -0.03873 -0.03860 1.97541 D48 -1.89546 -0.00102 0.00000 -0.03632 -0.03612 -1.93158 D49 2.47879 -0.00474 0.00000 0.03196 0.03132 2.51012 D50 -2.27579 0.00255 0.00000 -0.01783 -0.01788 -2.29366 D51 0.09794 0.00282 0.00000 -0.01542 -0.01540 0.08254 D52 -1.90600 -0.00095 0.00000 0.05047 0.04937 -1.85664 D53 -0.37740 0.00634 0.00000 0.00068 0.00017 -0.37723 D54 1.99632 0.00662 0.00000 0.00310 0.00264 1.99897 Item Value Threshold Converged? Maximum Force 0.045024 0.000450 NO RMS Force 0.008570 0.000300 NO Maximum Displacement 0.222728 0.001800 NO RMS Displacement 0.039698 0.001200 NO Predicted change in Energy= 2.018946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300083 1.141315 -0.092449 2 6 0 -3.342321 -0.282151 -0.058806 3 6 0 -2.134389 -0.996777 -0.033429 4 6 0 -0.905588 -0.332950 -0.029426 5 6 0 -0.866517 1.062674 -0.042967 6 6 0 -2.057181 1.792223 -0.070162 7 6 0 -4.525297 1.918281 -0.138629 8 6 0 -4.607874 -1.012502 -0.043599 9 1 0 -2.157655 -2.086003 -0.016949 10 1 0 0.019821 -0.906894 -0.013913 11 1 0 0.088999 1.584811 -0.036794 12 1 0 -2.023468 2.881131 -0.085362 13 1 0 -4.781486 2.443837 -1.051074 14 16 0 -6.318991 0.283727 0.967754 15 1 0 -4.776113 2.488581 0.745854 16 8 0 -6.977868 0.361521 -0.301750 17 8 0 -7.026937 0.152971 2.202569 18 1 0 -4.743106 -1.693724 0.798775 19 1 0 -4.879764 -1.515480 -0.970934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424490 0.000000 3 C 2.435932 1.403721 0.000000 4 C 2.812657 2.437440 1.396651 0.000000 5 C 2.435340 2.817519 2.418456 1.396237 0.000000 6 C 1.403205 2.440235 2.790310 2.417476 1.396661 7 C 1.451536 2.499541 3.771614 4.264067 3.758708 8 C 2.520245 1.461256 2.473556 3.764162 4.278331 9 H 3.424387 2.158487 1.089599 2.154302 3.403216 10 H 3.901678 3.419988 2.156173 1.089052 2.160009 11 H 3.418430 3.906404 3.407061 2.160339 1.088887 12 H 2.157952 3.427307 3.879841 3.403396 2.155717 13 H 2.193189 3.238333 4.458760 4.876156 4.272104 14 S 3.312596 3.199157 4.489204 5.538916 5.599803 15 H 2.167150 3.221831 4.442263 4.852119 4.235610 16 O 3.765367 3.700073 5.037485 6.117928 6.156883 17 O 4.487022 4.345059 5.500784 6.533669 6.619726 18 H 3.303640 2.165682 2.825544 4.155016 4.830549 19 H 3.213360 2.171821 2.947041 4.251928 4.859440 6 7 8 9 10 6 C 0.000000 7 C 2.472282 0.000000 8 C 3.791204 2.933486 0.000000 9 H 3.879892 4.653475 2.675199 0.000000 10 H 3.406220 5.353062 4.628995 2.476228 0.000000 11 H 2.156437 4.627451 5.367187 4.303803 2.492771 12 H 1.089535 2.681244 4.673466 4.969417 4.304564 13 H 2.967933 1.083697 3.604362 5.336043 5.946062 14 S 4.638519 2.667056 2.372965 4.888965 6.523939 15 H 2.922907 1.081878 3.592927 5.325881 5.925156 16 O 5.129689 2.909505 2.751627 5.413496 7.117540 17 O 5.705342 3.854313 3.500780 5.800791 7.462768 18 H 4.485651 3.738014 1.091762 2.739315 4.895409 19 H 4.440638 3.550928 1.089432 2.940317 5.029135 11 12 13 14 15 11 H 0.000000 12 H 2.478975 0.000000 13 H 5.048595 2.954741 0.000000 14 S 6.615457 5.129043 3.332516 0.000000 15 H 5.009855 2.902080 1.797493 2.700203 0.000000 16 O 7.176855 5.562494 3.117952 1.432414 3.235674 17 O 7.596147 6.141025 4.569060 1.429354 3.555743 18 H 5.898830 5.395129 4.532419 2.534222 4.182770 19 H 5.930685 5.317222 3.961346 3.011151 4.357821 16 17 18 19 16 O 0.000000 17 O 2.513466 0.000000 18 H 3.229450 3.255273 0.000000 19 H 2.893610 4.179139 1.783905 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 0.954572 0.766673 -0.163266 2 6 0 0.859831 -0.651944 -0.251139 3 6 0 2.015826 -1.423141 -0.052735 4 6 0 3.241754 -0.820430 0.237910 5 6 0 3.328583 0.569164 0.342644 6 6 0 2.190362 1.354538 0.146934 7 6 0 -0.212291 1.602287 -0.380380 8 6 0 -0.408040 -1.320560 -0.535260 9 1 0 1.954003 -2.508425 -0.127314 10 1 0 4.127264 -1.437336 0.383969 11 1 0 4.281467 1.043537 0.572115 12 1 0 2.262171 2.438918 0.224731 13 1 0 -0.269546 2.203223 -1.280378 14 16 0 -2.239019 -0.020011 0.230935 15 1 0 -0.610714 2.119256 0.482442 16 8 0 -2.636715 0.179437 -1.130634 17 8 0 -3.176555 -0.204809 1.293915 18 1 0 -0.726135 -2.052988 0.209259 19 1 0 -0.511631 -1.742559 -1.534283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3183516 0.5444350 0.4947219 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 327.7322480099 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 -0.023968 0.001120 0.004895 Ang= -2.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105914726055 A.U. after 20 cycles NFock= 19 Conv=0.84D-08 -V/T= 1.0031 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 -0.014235121 -0.004466237 -0.002778319 2 6 -0.016064147 0.002918977 -0.002387139 3 6 0.001337606 -0.000238367 0.002517738 4 6 -0.000487493 -0.000698375 0.000183450 5 6 -0.000373453 0.000725535 0.000016089 6 6 0.000878187 0.000502617 0.001688331 7 6 0.004728135 0.008525384 0.027024324 8 6 -0.001216963 -0.008674499 0.034398419 9 1 0.000013696 0.000140459 -0.000367182 10 1 -0.000019602 0.000093290 -0.000245465 11 1 -0.000067416 -0.000096895 -0.000196593 12 1 0.000083903 -0.000158976 -0.000131528 13 1 -0.010943333 -0.015638193 -0.000550515 14 16 0.037538732 0.002921454 -0.063579169 15 1 -0.000160914 0.000570618 -0.001087882 16 8 -0.006187207 0.001035791 0.006512071 17 8 0.013983841 -0.001885959 0.000519035 18 1 0.003065797 -0.001206610 -0.003046601 19 1 -0.011874248 0.015629985 0.001510936 ------------------------------------------------------------------- Cartesian Forces: Max 0.063579169 RMS 0.012646837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037970095 RMS 0.006875487 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06415 -0.00950 -0.00371 0.00261 0.00732 Eigenvalues --- 0.00977 0.01158 0.01243 0.01585 0.01748 Eigenvalues --- 0.02089 0.02349 0.02397 0.02710 0.02736 Eigenvalues --- 0.02989 0.03760 0.03968 0.04273 0.04890 Eigenvalues --- 0.05405 0.05938 0.06337 0.07833 0.08768 Eigenvalues --- 0.10890 0.10929 0.11054 0.12111 0.12248 Eigenvalues --- 0.14931 0.15234 0.15717 0.23766 0.24294 Eigenvalues --- 0.24481 0.25511 0.25767 0.26425 0.26449 Eigenvalues --- 0.27674 0.28108 0.35844 0.36147 0.46682 Eigenvalues --- 0.47018 0.49443 0.52141 0.53569 0.53685 Eigenvalues --- 0.68496 Eigenvectors required to have negative eigenvalues: R14 R16 A28 A31 A24 1 0.60471 0.60259 -0.16501 -0.16055 -0.15268 A34 A32 A35 A33 D19 1 -0.14737 -0.13922 0.13115 0.12676 -0.10412 RFO step: Lambda0=3.293330281D-02 Lambda=-2.70821992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.04007878 RMS(Int)= 0.00409008 Iteration 2 RMS(Cart)= 0.00530580 RMS(Int)= 0.00078777 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00078775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69190 0.00430 0.00000 0.00574 0.00605 2.69794 R2 2.65167 0.00098 0.00000 0.00543 0.00543 2.65711 R3 2.74301 -0.00764 0.00000 -0.02060 -0.02038 2.72263 R4 2.65265 0.00120 0.00000 0.00696 0.00697 2.65961 R5 2.76137 -0.00983 0.00000 -0.01930 -0.01919 2.74218 R6 2.63929 -0.00078 0.00000 -0.00447 -0.00447 2.63482 R7 2.05904 -0.00015 0.00000 0.00072 0.00072 2.05977 R8 2.63851 -0.00013 0.00000 0.00193 0.00192 2.64043 R9 2.05801 -0.00007 0.00000 0.00028 0.00028 2.05829 R10 2.63931 -0.00079 0.00000 -0.00419 -0.00419 2.63512 R11 2.05770 -0.00011 0.00000 -0.00013 -0.00013 2.05757 R12 2.05892 -0.00015 0.00000 0.00055 0.00055 2.05947 R13 2.04789 -0.00453 0.00000 -0.00909 -0.00909 2.03880 R14 5.04001 -0.03285 0.00000 0.24106 0.24076 5.28076 R15 2.04445 -0.00055 0.00000 -0.00625 -0.00625 2.03820 R16 4.48425 -0.03797 0.00000 -0.01241 -0.01244 4.47182 R17 2.06313 -0.00198 0.00000 -0.00520 -0.00520 2.05793 R18 2.05873 -0.00554 0.00000 -0.00752 -0.00752 2.05121 R19 2.70687 -0.00287 0.00000 -0.00044 -0.00044 2.70643 R20 2.70109 -0.00631 0.00000 -0.00378 -0.00378 2.69731 A1 2.08223 -0.00098 0.00000 -0.00152 -0.00161 2.08062 A2 2.10669 0.00501 0.00000 0.01464 0.01482 2.12151 A3 2.09423 -0.00403 0.00000 -0.01319 -0.01330 2.08093 A4 2.07560 -0.00127 0.00000 -0.00812 -0.00815 2.06745 A5 2.12395 0.00474 0.00000 0.02061 0.02070 2.14465 A6 2.08361 -0.00347 0.00000 -0.01252 -0.01261 2.07101 A7 2.11202 0.00092 0.00000 0.00761 0.00762 2.11964 A8 2.08383 -0.00045 0.00000 -0.00597 -0.00598 2.07785 A9 2.08734 -0.00047 0.00000 -0.00165 -0.00165 2.08569 A10 2.09403 0.00025 0.00000 -0.00114 -0.00114 2.09289 A11 2.09113 -0.00005 0.00000 0.00161 0.00161 2.09274 A12 2.09803 -0.00019 0.00000 -0.00047 -0.00047 2.09755 A13 2.09261 0.00023 0.00000 -0.00232 -0.00231 2.09030 A14 2.09879 -0.00016 0.00000 0.00031 0.00030 2.09909 A15 2.09177 -0.00006 0.00000 0.00200 0.00199 2.09376 A16 2.10961 0.00085 0.00000 0.00517 0.00517 2.11479 A17 2.08379 -0.00034 0.00000 -0.00408 -0.00410 2.07970 A18 2.08972 -0.00051 0.00000 -0.00117 -0.00119 2.08853 A19 2.07821 0.00986 0.00000 0.04587 0.04125 2.11946 A20 1.79920 -0.01017 0.00000 -0.04687 -0.04666 1.75255 A21 2.03962 0.00012 0.00000 0.01781 0.01432 2.05394 A22 2.08003 -0.01030 0.00000 -0.05713 -0.05618 2.02385 A23 1.95832 -0.00090 0.00000 0.03521 0.03143 1.98976 A24 1.39794 0.00759 0.00000 -0.04293 -0.04239 1.35555 A25 1.93470 -0.00898 0.00000 0.01728 0.01708 1.95178 A26 2.01216 0.00024 0.00000 0.01372 0.01348 2.02563 A27 2.02422 0.01041 0.00000 0.02441 0.02275 2.04697 A28 1.49340 0.00949 0.00000 0.00368 0.00328 1.49667 A29 2.02086 -0.01206 0.00000 -0.08943 -0.08891 1.93195 A30 1.91535 -0.00040 0.00000 0.02194 0.02119 1.93655 A31 1.23769 0.01525 0.00000 -0.02096 -0.02130 1.21639 A32 1.47908 0.00805 0.00000 -0.05820 -0.05763 1.42145 A33 2.41515 -0.00997 0.00000 0.05921 0.05911 2.47426 A34 1.55442 0.01018 0.00000 -0.00837 -0.00892 1.54550 A35 2.31226 -0.01257 0.00000 -0.01564 -0.01532 2.29694 A36 2.14455 -0.00056 0.00000 0.01673 0.01688 2.16144 D1 -0.02388 -0.00007 0.00000 -0.01284 -0.01294 -0.03681 D2 3.11246 -0.00059 0.00000 -0.02097 -0.02097 3.09149 D3 3.12622 0.00069 0.00000 -0.00435 -0.00460 3.12162 D4 -0.02063 0.00017 0.00000 -0.01248 -0.01264 -0.03327 D5 0.02282 0.00037 0.00000 0.01485 0.01488 0.03770 D6 -3.13055 0.00014 0.00000 0.00648 0.00645 -3.12410 D7 -3.12721 -0.00034 0.00000 0.00656 0.00688 -3.12033 D8 0.00261 -0.00057 0.00000 -0.00181 -0.00156 0.00105 D9 -1.90906 0.00939 0.00000 0.09810 0.09985 -1.80921 D10 0.43980 -0.00710 0.00000 0.00862 0.00842 0.44822 D11 1.93032 -0.00343 0.00000 -0.05972 -0.06067 1.86965 D12 1.24109 0.01014 0.00000 0.10659 0.10813 1.34922 D13 -2.69323 -0.00635 0.00000 0.01711 0.01670 -2.67653 D14 -1.20272 -0.00268 0.00000 -0.05123 -0.05239 -1.25510 D15 0.00947 -0.00024 0.00000 0.00277 0.00295 0.01243 D16 -3.13177 0.00008 0.00000 0.00590 0.00602 -3.12576 D17 -3.12699 0.00024 0.00000 0.01061 0.01055 -3.11644 D18 0.01495 0.00056 0.00000 0.01375 0.01361 0.02856 D19 -0.49048 0.00765 0.00000 -0.02956 -0.02986 -0.52034 D20 -2.14983 0.00087 0.00000 -0.04852 -0.04860 -2.19843 D21 1.86051 -0.00949 0.00000 -0.12120 -0.12220 1.73831 D22 2.64584 0.00713 0.00000 -0.03772 -0.03790 2.60793 D23 0.98649 0.00036 0.00000 -0.05668 -0.05664 0.92985 D24 -1.28636 -0.01001 0.00000 -0.12936 -0.13024 -1.41660 D25 0.00652 0.00029 0.00000 0.00579 0.00570 0.01222 D26 -3.13700 0.00032 0.00000 0.00567 0.00560 -3.13139 D27 -3.13542 -0.00002 0.00000 0.00265 0.00262 -3.13280 D28 0.00425 0.00001 0.00000 0.00253 0.00253 0.00678 D29 -0.00798 -0.00002 0.00000 -0.00411 -0.00417 -0.01215 D30 3.13828 -0.00002 0.00000 -0.00092 -0.00088 3.13740 D31 3.13554 -0.00005 0.00000 -0.00400 -0.00407 3.13147 D32 -0.00138 -0.00005 0.00000 -0.00080 -0.00079 -0.00217 D33 -0.00686 -0.00033 0.00000 -0.00630 -0.00622 -0.01307 D34 -3.13664 -0.00010 0.00000 0.00212 0.00228 -3.13436 D35 3.13009 -0.00033 0.00000 -0.00949 -0.00950 3.12059 D36 0.00031 -0.00010 0.00000 -0.00106 -0.00100 -0.00069 D37 -0.48705 0.00628 0.00000 -0.00983 -0.00979 -0.49684 D38 -2.07227 -0.00026 0.00000 -0.02319 -0.02378 -2.09604 D39 1.84045 -0.00126 0.00000 -0.02595 -0.02644 1.81402 D40 1.86079 0.00118 0.00000 -0.04113 -0.04008 1.82070 D41 0.27557 -0.00536 0.00000 -0.05448 -0.05407 0.22150 D42 -2.09490 -0.00636 0.00000 -0.05725 -0.05673 -2.15163 D43 -2.50269 0.00399 0.00000 -0.02457 -0.02425 -2.52694 D44 2.19528 -0.00255 0.00000 -0.03792 -0.03824 2.15704 D45 -0.17519 -0.00355 0.00000 -0.04069 -0.04090 -0.21609 D46 0.49600 -0.00675 0.00000 0.01352 0.01318 0.50918 D47 1.97541 -0.00151 0.00000 -0.04550 -0.04534 1.93007 D48 -1.93158 -0.00084 0.00000 -0.04344 -0.04328 -1.97486 D49 2.51012 -0.00369 0.00000 0.03132 0.03082 2.54093 D50 -2.29366 0.00154 0.00000 -0.02770 -0.02770 -2.32136 D51 0.08254 0.00222 0.00000 -0.02565 -0.02564 0.05690 D52 -1.85664 -0.00064 0.00000 0.04936 0.04843 -1.80820 D53 -0.37723 0.00460 0.00000 -0.00966 -0.01008 -0.38731 D54 1.99897 0.00528 0.00000 -0.00760 -0.00802 1.99095 Item Value Threshold Converged? Maximum Force 0.037970 0.000450 NO RMS Force 0.006875 0.000300 NO Maximum Displacement 0.244286 0.001800 NO RMS Displacement 0.042789 0.001200 NO Predicted change in Energy= 6.869032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292005 1.160981 -0.114362 2 6 0 -3.352100 -0.264520 -0.063009 3 6 0 -2.144169 -0.985559 -0.020606 4 6 0 -0.909853 -0.337145 -0.013158 5 6 0 -0.856002 1.058925 -0.033456 6 6 0 -2.038478 1.796782 -0.075791 7 6 0 -4.486243 1.963911 -0.184121 8 6 0 -4.602834 -0.999812 -0.036491 9 1 0 -2.178465 -2.074730 0.003684 10 1 0 0.009776 -0.920318 0.010375 11 1 0 0.104673 1.571310 -0.023828 12 1 0 -1.994380 2.885478 -0.098421 13 1 0 -4.801555 2.424386 -1.107449 14 16 0 -6.327625 0.235384 1.011917 15 1 0 -4.774860 2.510530 0.699747 16 8 0 -6.959553 0.368572 -0.266390 17 8 0 -7.038106 0.023700 2.231650 18 1 0 -4.723887 -1.708564 0.781409 19 1 0 -4.950152 -1.424718 -0.972991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427691 0.000000 3 C 2.435970 1.407407 0.000000 4 C 2.815896 2.443836 1.394285 0.000000 5 C 2.439481 2.825400 2.416496 1.397255 0.000000 6 C 1.406080 2.444326 2.784894 2.414821 1.394444 7 C 1.440752 2.503368 3.769804 4.256131 3.744375 8 C 2.528510 1.451100 2.458758 3.752037 4.275178 9 H 3.423994 2.158409 1.089982 2.151479 3.401482 10 H 3.905013 3.426029 2.155155 1.089203 2.160763 11 H 3.422570 3.914216 3.405125 2.161383 1.088820 12 H 2.158234 3.430327 3.874715 3.401289 2.153235 13 H 2.204803 3.228311 4.457652 4.895801 4.311071 14 S 3.367525 3.202986 4.478629 5.543539 5.631135 15 H 2.164005 3.210443 4.434195 4.853429 4.242899 16 O 3.755254 3.668226 5.008194 6.095985 6.146883 17 O 4.564039 4.351456 5.481048 6.536426 6.664893 18 H 3.329711 2.163355 2.796589 4.130252 4.825301 19 H 3.189441 2.174373 2.995570 4.292798 4.879884 6 7 8 9 10 6 C 0.000000 7 C 2.455854 0.000000 8 C 3.794522 2.969687 0.000000 9 H 3.874857 4.655291 2.652287 0.000000 10 H 3.403734 5.345165 4.613533 2.474088 0.000000 11 H 2.155606 4.610460 5.363902 4.301986 2.493669 12 H 1.089824 2.658197 4.680101 4.964673 4.302623 13 H 3.015426 1.078886 3.593269 5.325154 5.965357 14 S 4.692319 2.794459 2.366384 4.854760 6.519309 15 H 2.932351 1.078571 3.590842 5.315109 5.927791 16 O 5.127678 2.944340 2.734859 5.376008 7.092911 17 O 5.784840 4.014022 3.481751 5.743113 7.449690 18 H 4.498184 3.804706 1.089010 2.686654 4.860390 19 H 4.434059 3.510033 1.085453 3.009761 5.081567 11 12 13 14 15 11 H 0.000000 12 H 2.477625 0.000000 13 H 5.096376 3.018439 0.000000 14 S 6.650709 5.199314 3.407688 0.000000 15 H 5.021508 2.916973 1.809445 2.772151 0.000000 16 O 7.169986 5.569198 3.096887 1.432181 3.208471 17 O 7.648632 6.249654 4.681350 1.427354 3.695041 18 H 5.892451 5.415674 4.544788 2.530621 4.220192 19 H 5.952172 5.298986 3.854318 2.931421 4.279598 16 17 18 19 16 O 0.000000 17 O 2.522957 0.000000 18 H 3.226543 3.234122 0.000000 19 H 2.784396 4.089888 1.791559 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 0.982150 0.791324 -0.150752 2 6 0 0.842446 -0.622681 -0.289937 3 6 0 1.980252 -1.430325 -0.105810 4 6 0 3.218718 -0.878882 0.219987 5 6 0 3.344642 0.502926 0.384530 6 6 0 2.232565 1.325366 0.207468 7 6 0 -0.132728 1.682191 -0.348665 8 6 0 -0.423183 -1.262835 -0.596659 9 1 0 1.887870 -2.509884 -0.224465 10 1 0 4.085013 -1.526697 0.347388 11 1 0 4.308164 0.939338 0.642791 12 1 0 2.334183 2.403550 0.329568 13 1 0 -0.233791 2.265322 -1.250740 14 16 0 -2.259450 -0.030442 0.245425 15 1 0 -0.564846 2.145669 0.524134 16 8 0 -2.615553 0.291401 -1.103926 17 8 0 -3.209124 -0.325304 1.269396 18 1 0 -0.740338 -2.048237 0.087811 19 1 0 -0.596799 -1.553271 -1.628024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2914133 0.5417277 0.4912569 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 327.3803317180 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.026913 0.001048 0.005086 Ang= -3.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106099026987 A.U. after 21 cycles NFock= 20 Conv=0.39D-08 -V/T= 1.0031 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 -0.011292015 -0.003900435 -0.004027614 2 6 -0.013358937 0.001851192 -0.004079992 3 6 0.002816622 -0.000128501 0.004348024 4 6 -0.001144906 -0.001913383 0.000347873 5 6 -0.000875150 0.001949525 -0.000002356 6 6 0.002053316 0.000411085 0.003444319 7 6 0.004909520 0.006704535 0.020170584 8 6 -0.001482874 -0.007000524 0.027961779 9 1 -0.000009500 0.000063523 -0.000494281 10 1 0.000017981 0.000076800 -0.000385714 11 1 -0.000028495 -0.000088780 -0.000331706 12 1 0.000061901 -0.000086951 -0.000117302 13 1 -0.009594169 -0.014751121 -0.000825877 14 16 0.028255831 0.003530968 -0.049931953 15 1 0.000222890 0.002376866 -0.000744991 16 8 -0.005229621 0.001739342 0.004805451 17 8 0.011363307 -0.002583264 0.001069679 18 1 0.003653370 -0.002338675 -0.002993181 19 1 -0.010339071 0.014087797 0.001787257 ------------------------------------------------------------------- Cartesian Forces: Max 0.049931953 RMS 0.010145558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030281622 RMS 0.005424101 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06342 -0.00738 -0.00466 0.00263 0.00690 Eigenvalues --- 0.00977 0.01158 0.01242 0.01615 0.01745 Eigenvalues --- 0.02082 0.02347 0.02427 0.02710 0.02735 Eigenvalues --- 0.02990 0.03751 0.03964 0.04267 0.04867 Eigenvalues --- 0.05373 0.05805 0.06236 0.07824 0.08750 Eigenvalues --- 0.10888 0.10928 0.11052 0.11997 0.12165 Eigenvalues --- 0.14927 0.15224 0.15713 0.23765 0.24293 Eigenvalues --- 0.24477 0.25508 0.25776 0.26425 0.26449 Eigenvalues --- 0.27673 0.28108 0.35820 0.36084 0.46629 Eigenvalues --- 0.47018 0.49442 0.52135 0.53566 0.53680 Eigenvalues --- 0.68492 Eigenvectors required to have negative eigenvalues: R16 R14 A28 A31 A34 1 0.62623 0.58219 -0.16738 -0.15934 -0.15615 A32 A24 A35 A33 D19 1 -0.14018 -0.13974 0.13357 0.12181 -0.10629 RFO step: Lambda0=2.222309154D-02 Lambda=-2.65446753D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.05332990 RMS(Int)= 0.00467207 Iteration 2 RMS(Cart)= 0.00448255 RMS(Int)= 0.00145163 Iteration 3 RMS(Cart)= 0.00003842 RMS(Int)= 0.00145102 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00145102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69794 0.00344 0.00000 0.00428 0.00442 2.70236 R2 2.65711 0.00169 0.00000 0.01093 0.01089 2.66799 R3 2.72263 -0.00500 0.00000 -0.01969 -0.01952 2.70311 R4 2.65961 0.00207 0.00000 0.01266 0.01262 2.67224 R5 2.74218 -0.00780 0.00000 -0.03458 -0.03452 2.70766 R6 2.63482 -0.00137 0.00000 -0.00990 -0.00986 2.62496 R7 2.05977 -0.00007 0.00000 0.00089 0.00089 2.06066 R8 2.64043 0.00096 0.00000 0.00762 0.00770 2.64813 R9 2.05829 -0.00003 0.00000 0.00034 0.00034 2.05863 R10 2.63512 -0.00128 0.00000 -0.00935 -0.00931 2.62581 R11 2.05757 -0.00007 0.00000 0.00001 0.00001 2.05758 R12 2.05947 -0.00008 0.00000 0.00082 0.00082 2.06029 R13 2.03880 -0.00279 0.00000 -0.00675 -0.00675 2.03205 R14 5.28076 -0.02499 0.00000 0.09361 0.09368 5.37444 R15 2.03820 0.00053 0.00000 0.00130 0.00130 2.03951 R16 4.47182 -0.03028 0.00000 0.17236 0.17202 4.64384 R17 2.05793 -0.00113 0.00000 -0.01341 -0.01341 2.04453 R18 2.05121 -0.00375 0.00000 -0.01221 -0.01221 2.03900 R19 2.70643 -0.00182 0.00000 0.00121 0.00121 2.70764 R20 2.69731 -0.00436 0.00000 -0.00357 -0.00357 2.69374 A1 2.08062 -0.00084 0.00000 -0.00354 -0.00348 2.07714 A2 2.12151 0.00376 0.00000 0.01948 0.01892 2.14043 A3 2.08093 -0.00293 0.00000 -0.01618 -0.01579 2.06514 A4 2.06745 -0.00105 0.00000 -0.00713 -0.00709 2.06037 A5 2.14465 0.00326 0.00000 0.01174 0.01118 2.15583 A6 2.07101 -0.00221 0.00000 -0.00485 -0.00449 2.06651 A7 2.11964 0.00069 0.00000 0.00752 0.00739 2.12703 A8 2.07785 -0.00037 0.00000 -0.00895 -0.00892 2.06893 A9 2.08569 -0.00032 0.00000 0.00139 0.00141 2.08710 A10 2.09289 0.00026 0.00000 -0.00139 -0.00138 2.09151 A11 2.09274 -0.00005 0.00000 0.00374 0.00373 2.09647 A12 2.09755 -0.00021 0.00000 -0.00234 -0.00235 2.09521 A13 2.09030 0.00028 0.00000 -0.00181 -0.00180 2.08850 A14 2.09909 -0.00019 0.00000 -0.00187 -0.00188 2.09722 A15 2.09376 -0.00008 0.00000 0.00366 0.00366 2.09742 A16 2.11479 0.00066 0.00000 0.00613 0.00600 2.12079 A17 2.07970 -0.00027 0.00000 -0.00622 -0.00617 2.07352 A18 2.08853 -0.00039 0.00000 -0.00009 -0.00005 2.08847 A19 2.11946 0.00656 0.00000 0.02964 0.02118 2.14064 A20 1.75255 -0.00757 0.00000 -0.01421 -0.01488 1.73767 A21 2.05394 -0.00036 0.00000 0.01513 0.01411 2.06805 A22 2.02385 -0.00875 0.00000 -0.12918 -0.12810 1.89575 A23 1.98976 -0.00080 0.00000 0.02859 0.02681 2.01657 A24 1.35555 0.00654 0.00000 0.01432 0.01405 1.36961 A25 1.95178 -0.00612 0.00000 -0.02980 -0.03022 1.92156 A26 2.02563 -0.00027 0.00000 0.02832 0.02649 2.05212 A27 2.04697 0.00724 0.00000 0.04642 0.03890 2.08587 A28 1.49667 0.00820 0.00000 -0.01264 -0.01220 1.48448 A29 1.93195 -0.01057 0.00000 -0.11020 -0.10909 1.82286 A30 1.93655 0.00002 0.00000 0.04677 0.04282 1.97936 A31 1.21639 0.01106 0.00000 -0.02428 -0.02439 1.19200 A32 1.42145 0.00568 0.00000 -0.05600 -0.05538 1.36607 A33 2.47426 -0.00662 0.00000 0.04033 0.03951 2.51377 A34 1.54550 0.00855 0.00000 -0.04365 -0.04311 1.50238 A35 2.29694 -0.00982 0.00000 0.02238 0.02106 2.31800 A36 2.16144 -0.00068 0.00000 0.02021 0.02074 2.18218 D1 -0.03681 -0.00004 0.00000 0.00243 0.00247 -0.03435 D2 3.09149 -0.00056 0.00000 -0.01838 -0.01779 3.07370 D3 3.12162 0.00070 0.00000 0.01972 0.01920 3.14082 D4 -0.03327 0.00018 0.00000 -0.00110 -0.00105 -0.03432 D5 0.03770 0.00041 0.00000 0.01186 0.01157 0.04927 D6 -3.12410 0.00010 0.00000 0.00141 0.00114 -3.12296 D7 -3.12033 -0.00025 0.00000 -0.00468 -0.00410 -3.12443 D8 0.00105 -0.00055 0.00000 -0.01513 -0.01453 -0.01348 D9 -1.80921 0.00931 0.00000 0.21273 0.21517 -1.59404 D10 0.44822 -0.00510 0.00000 0.04229 0.04344 0.49167 D11 1.86965 -0.00152 0.00000 0.05300 0.05321 1.92285 D12 1.34922 0.01003 0.00000 0.22991 0.23168 1.58090 D13 -2.67653 -0.00438 0.00000 0.05946 0.05995 -2.61658 D14 -1.25510 -0.00080 0.00000 0.07017 0.06971 -1.18539 D15 0.01243 -0.00031 0.00000 -0.01462 -0.01441 -0.00198 D16 -3.12576 0.00015 0.00000 -0.00111 -0.00093 -3.12668 D17 -3.11644 0.00015 0.00000 0.00518 0.00467 -3.11178 D18 0.02856 0.00061 0.00000 0.01868 0.01814 0.04670 D19 -0.52034 0.00562 0.00000 -0.03722 -0.03793 -0.55827 D20 -2.19843 -0.00085 0.00000 -0.01896 -0.01829 -2.21671 D21 1.73831 -0.00917 0.00000 -0.18490 -0.18795 1.55035 D22 2.60793 0.00510 0.00000 -0.05809 -0.05827 2.54967 D23 0.92985 -0.00136 0.00000 -0.03984 -0.03862 0.89122 D24 -1.41660 -0.00968 0.00000 -0.20578 -0.20829 -1.62489 D25 0.01222 0.00034 0.00000 0.01298 0.01277 0.02499 D26 -3.13139 0.00047 0.00000 0.01661 0.01657 -3.11482 D27 -3.13280 -0.00012 0.00000 -0.00060 -0.00087 -3.13366 D28 0.00678 0.00001 0.00000 0.00303 0.00294 0.00971 D29 -0.01215 0.00000 0.00000 0.00132 0.00134 -0.01081 D30 3.13740 0.00006 0.00000 0.00354 0.00370 3.14110 D31 3.13147 -0.00013 0.00000 -0.00232 -0.00247 3.12900 D32 -0.00217 -0.00007 0.00000 -0.00011 -0.00010 -0.00228 D33 -0.01307 -0.00040 0.00000 -0.01376 -0.01352 -0.02659 D34 -3.13436 -0.00009 0.00000 -0.00318 -0.00294 -3.13729 D35 3.12059 -0.00046 0.00000 -0.01599 -0.01591 3.10468 D36 -0.00069 -0.00015 0.00000 -0.00542 -0.00533 -0.00602 D37 -0.49684 0.00448 0.00000 -0.03131 -0.03147 -0.52831 D38 -2.09604 -0.00084 0.00000 -0.00913 -0.01056 -2.10660 D39 1.81402 -0.00174 0.00000 0.00075 -0.00053 1.81348 D40 1.82070 0.00066 0.00000 -0.09474 -0.09141 1.72929 D41 0.22150 -0.00466 0.00000 -0.07256 -0.07051 0.15099 D42 -2.15163 -0.00556 0.00000 -0.06268 -0.06048 -2.21211 D43 -2.52694 0.00305 0.00000 -0.05043 -0.04941 -2.57636 D44 2.15704 -0.00226 0.00000 -0.02825 -0.02851 2.12853 D45 -0.21609 -0.00316 0.00000 -0.01837 -0.01848 -0.23456 D46 0.50918 -0.00485 0.00000 0.03086 0.03121 0.54039 D47 1.93007 -0.00162 0.00000 -0.01345 -0.01214 1.91793 D48 -1.97486 -0.00071 0.00000 -0.01592 -0.01463 -1.98949 D49 2.54093 -0.00249 0.00000 0.05290 0.05180 2.59273 D50 -2.32136 0.00074 0.00000 0.00859 0.00845 -2.31291 D51 0.05690 0.00165 0.00000 0.00611 0.00596 0.06285 D52 -1.80820 -0.00007 0.00000 0.09116 0.08864 -1.71956 D53 -0.38731 0.00316 0.00000 0.04685 0.04529 -0.34202 D54 1.99095 0.00408 0.00000 0.04438 0.04280 2.03374 Item Value Threshold Converged? Maximum Force 0.030282 0.000450 NO RMS Force 0.005424 0.000300 NO Maximum Displacement 0.265166 0.001800 NO RMS Displacement 0.055181 0.001200 NO Predicted change in Energy=-4.179179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.294955 1.151179 -0.139249 2 6 0 -3.349935 -0.277084 -0.094255 3 6 0 -2.129630 -0.987429 -0.017404 4 6 0 -0.902793 -0.336654 0.012229 5 6 0 -0.855909 1.063796 -0.004220 6 6 0 -2.038607 1.790783 -0.063160 7 6 0 -4.467779 1.966241 -0.218439 8 6 0 -4.573952 -1.021840 -0.082859 9 1 0 -2.161557 -2.077221 0.003063 10 1 0 0.021019 -0.912977 0.046495 11 1 0 0.102812 1.579393 0.019316 12 1 0 -2.001937 2.880294 -0.080027 13 1 0 -4.891266 2.284067 -1.154360 14 16 0 -6.324966 0.249271 1.082095 15 1 0 -4.742703 2.557696 0.641447 16 8 0 -6.929345 0.408945 -0.207170 17 8 0 -7.036267 0.028351 2.297496 18 1 0 -4.709542 -1.750576 0.705242 19 1 0 -5.028507 -1.311645 -1.017531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430028 0.000000 3 C 2.438539 1.414086 0.000000 4 C 2.821176 2.450182 1.389070 0.000000 5 C 2.444343 2.833060 2.414552 1.401330 0.000000 6 C 1.411841 2.448800 2.780080 2.412829 1.389518 7 C 1.430424 2.509482 3.772469 4.250371 3.729061 8 C 2.522107 1.432833 2.445441 3.735764 4.263790 9 H 3.424531 2.159215 1.090452 2.148056 3.401581 10 H 3.910361 3.433293 2.152886 1.089381 2.163147 11 H 3.428313 3.921844 3.402017 2.163914 1.088825 12 H 2.159918 3.433123 3.870337 3.400791 2.149138 13 H 2.205016 3.171595 4.429671 4.912944 4.369896 14 S 3.389112 3.242169 4.509897 5.557687 5.635079 15 H 2.164198 3.242998 4.453106 4.849545 4.213762 16 O 3.710029 3.646308 5.002313 6.076461 6.112008 17 O 4.603899 4.404862 5.519571 6.555546 6.675842 18 H 3.336825 2.158450 2.785778 4.119561 4.824366 19 H 3.137209 2.177237 3.083643 4.362629 4.907147 6 7 8 9 10 6 C 0.000000 7 C 2.440445 0.000000 8 C 3.786715 2.993039 0.000000 9 H 3.870525 4.660183 2.634552 0.000000 10 H 3.400648 5.339419 4.598081 2.474063 0.000000 11 H 2.153407 4.593090 5.352474 4.300983 2.493859 12 H 1.090258 2.633444 4.673534 4.960780 4.300844 13 H 3.093818 1.075316 3.489674 5.273687 5.982782 14 S 4.696886 2.844032 2.457415 4.889872 6.534127 15 H 2.897717 1.079261 3.655978 5.343436 5.923900 16 O 5.084244 2.912835 2.758709 5.381173 7.079505 17 O 5.801333 4.084419 3.582176 5.784519 7.467155 18 H 4.501729 3.837494 1.081917 2.663078 4.849096 19 H 4.413093 3.420161 1.078990 3.138012 5.175790 11 12 13 14 15 11 H 0.000000 12 H 2.476324 0.000000 13 H 5.178310 3.139730 0.000000 14 S 6.649440 5.192436 3.346285 0.000000 15 H 4.982283 2.852437 1.822598 2.833117 0.000000 16 O 7.132494 5.513899 2.926947 1.432820 3.180988 17 O 7.652600 6.255452 4.648074 1.425467 3.794801 18 H 5.892193 5.421507 4.446289 2.598268 4.308872 19 H 5.980266 5.254655 3.600931 2.919879 4.219679 16 17 18 19 16 O 0.000000 17 O 2.535673 0.000000 18 H 3.228552 3.333692 0.000000 19 H 2.688922 4.100744 1.806197 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 0.979669 0.788142 -0.182283 2 6 0 0.852641 -0.628007 -0.335141 3 6 0 1.996691 -1.426872 -0.105783 4 6 0 3.217911 -0.872408 0.255755 5 6 0 3.329803 0.513402 0.431071 6 6 0 2.219475 1.323986 0.228870 7 6 0 -0.112828 1.687653 -0.390708 8 6 0 -0.378630 -1.280591 -0.668482 9 1 0 1.912463 -2.506497 -0.233845 10 1 0 4.087284 -1.512563 0.401168 11 1 0 4.284370 0.953624 0.714879 12 1 0 2.307569 2.402574 0.361351 13 1 0 -0.316048 2.142579 -1.343624 14 16 0 -2.276297 -0.034995 0.272920 15 1 0 -0.535169 2.191683 0.465088 16 8 0 -2.589204 0.317657 -1.080113 17 8 0 -3.235743 -0.346680 1.280032 18 1 0 -0.708886 -2.085638 -0.025540 19 1 0 -0.639639 -1.425495 -1.705350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2521940 0.5390379 0.4903903 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 327.0742027052 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002976 0.001425 -0.001084 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100210394714 A.U. after 21 cycles NFock= 20 Conv=0.74D-08 -V/T= 1.0029 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 -0.020641987 0.004687336 -0.008168423 2 6 -0.020749623 -0.004371984 -0.008916559 3 6 0.013213489 -0.000970842 0.009990841 4 6 -0.006110148 -0.010661704 0.000570367 5 6 -0.005311455 0.010967847 -0.000175222 6 6 0.012552051 0.000644936 0.010008759 7 6 0.012493675 0.000780100 0.013045391 8 6 0.011216753 -0.003526831 0.015035762 9 1 -0.000011845 -0.000007849 -0.000710657 10 1 0.000098722 0.000093747 -0.000813334 11 1 0.000092219 -0.000124377 -0.000791884 12 1 -0.000019376 0.000002221 -0.000343873 13 1 -0.011385778 -0.015829453 0.001154507 14 16 0.011481513 0.002861217 -0.032274419 15 1 0.003959530 0.006270900 -0.003093078 16 8 -0.002021915 0.001549032 0.005325730 17 8 0.008705205 -0.001921023 0.000513351 18 1 0.003983793 -0.005111494 -0.003318036 19 1 -0.011544822 0.014668221 0.002960777 ------------------------------------------------------------------- Cartesian Forces: Max 0.032274419 RMS 0.009102770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683141 RMS 0.004618441 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06805 -0.01732 -0.00551 0.00265 0.00620 Eigenvalues --- 0.00976 0.01159 0.01242 0.01689 0.01739 Eigenvalues --- 0.02062 0.02347 0.02457 0.02709 0.02735 Eigenvalues --- 0.02991 0.03757 0.03975 0.04261 0.04792 Eigenvalues --- 0.05300 0.05618 0.06003 0.07818 0.08686 Eigenvalues --- 0.10882 0.10925 0.11048 0.11765 0.12046 Eigenvalues --- 0.14918 0.15206 0.15703 0.23639 0.24291 Eigenvalues --- 0.24470 0.25497 0.25742 0.26424 0.26447 Eigenvalues --- 0.27663 0.28107 0.35476 0.35837 0.46559 Eigenvalues --- 0.47014 0.49427 0.52122 0.53548 0.53672 Eigenvalues --- 0.68448 Eigenvectors required to have negative eigenvalues: R16 R14 A34 A31 A28 1 0.63682 0.55109 -0.16307 -0.15972 -0.14914 A32 A35 A33 D22 D19 1 -0.14415 0.13372 0.11582 -0.11450 -0.10934 RFO step: Lambda0=4.603754198D-03 Lambda=-4.42704539D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.06492610 RMS(Int)= 0.00509091 Iteration 2 RMS(Cart)= 0.00510516 RMS(Int)= 0.00131169 Iteration 3 RMS(Cart)= 0.00004080 RMS(Int)= 0.00131104 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00131104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 0.00693 0.00000 0.00659 0.00713 2.70949 R2 2.66799 0.00834 0.00000 0.04393 0.04391 2.71190 R3 2.70311 -0.01144 0.00000 -0.04997 -0.04977 2.65334 R4 2.67224 0.00862 0.00000 0.04527 0.04527 2.71751 R5 2.70766 -0.01214 0.00000 -0.05284 -0.05245 2.65521 R6 2.62496 -0.00629 0.00000 -0.04165 -0.04164 2.58332 R7 2.06066 -0.00001 0.00000 0.00052 0.00052 2.06118 R8 2.64813 0.00808 0.00000 0.04124 0.04125 2.68938 R9 2.05863 0.00001 0.00000 0.00058 0.00058 2.05921 R10 2.62581 -0.00611 0.00000 -0.04115 -0.04115 2.58466 R11 2.05758 0.00001 0.00000 0.00037 0.00037 2.05795 R12 2.06029 0.00001 0.00000 0.00064 0.00064 2.06093 R13 2.03205 -0.00120 0.00000 -0.00302 -0.00302 2.02903 R14 5.37444 -0.01537 0.00000 0.08417 0.08378 5.45822 R15 2.03951 -0.00004 0.00000 0.00838 0.00838 2.04789 R16 4.64384 -0.01668 0.00000 -0.05657 -0.05677 4.58707 R17 2.04453 0.00053 0.00000 0.01103 0.01103 2.05556 R18 2.03900 -0.00164 0.00000 -0.00383 -0.00383 2.03516 R19 2.70764 -0.00377 0.00000 -0.00504 -0.00504 2.70260 R20 2.69374 -0.00361 0.00000 -0.00584 -0.00584 2.68791 A1 2.07714 -0.00173 0.00000 -0.00741 -0.00740 2.06975 A2 2.14043 0.00278 0.00000 0.00788 0.00717 2.14760 A3 2.06514 -0.00108 0.00000 -0.00149 -0.00130 2.06384 A4 2.06037 -0.00140 0.00000 -0.00877 -0.00886 2.05151 A5 2.15583 0.00192 0.00000 0.00479 0.00441 2.16024 A6 2.06651 -0.00054 0.00000 0.00287 0.00272 2.06923 A7 2.12703 0.00022 0.00000 0.00532 0.00523 2.13226 A8 2.06893 -0.00017 0.00000 -0.01665 -0.01668 2.05225 A9 2.08710 -0.00007 0.00000 0.01105 0.01101 2.09812 A10 2.09151 0.00121 0.00000 0.00258 0.00254 2.09405 A11 2.09647 -0.00048 0.00000 0.01187 0.01188 2.10835 A12 2.09521 -0.00074 0.00000 -0.01445 -0.01444 2.08077 A13 2.08850 0.00131 0.00000 0.00241 0.00236 2.09086 A14 2.09722 -0.00079 0.00000 -0.01418 -0.01417 2.08305 A15 2.09742 -0.00053 0.00000 0.01173 0.01176 2.10918 A16 2.12079 0.00035 0.00000 0.00470 0.00453 2.12532 A17 2.07352 -0.00024 0.00000 -0.01577 -0.01576 2.05776 A18 2.08847 -0.00014 0.00000 0.01052 0.01050 2.09897 A19 2.14064 0.00448 0.00000 0.05213 0.04415 2.18479 A20 1.73767 -0.00444 0.00000 -0.03722 -0.03692 1.70075 A21 2.06805 -0.00105 0.00000 -0.00903 -0.00866 2.05939 A22 1.89575 -0.00929 0.00000 -0.12830 -0.12624 1.76951 A23 2.01657 -0.00082 0.00000 -0.00588 -0.00440 2.01218 A24 1.36961 0.00693 0.00000 0.06695 0.06723 1.43684 A25 1.92156 -0.00390 0.00000 0.00120 0.00116 1.92271 A26 2.05212 -0.00080 0.00000 -0.01193 -0.01281 2.03931 A27 2.08587 0.00560 0.00000 0.05659 0.05249 2.13836 A28 1.48448 0.00659 0.00000 0.06980 0.06958 1.55406 A29 1.82286 -0.01025 0.00000 -0.14252 -0.14044 1.68241 A30 1.97936 -0.00007 0.00000 -0.00094 0.00112 1.98048 A31 1.19200 0.00548 0.00000 -0.01180 -0.01250 1.17949 A32 1.36607 0.00283 0.00000 -0.05427 -0.05336 1.31271 A33 2.51377 -0.00319 0.00000 0.05463 0.05492 2.56869 A34 1.50238 0.00504 0.00000 0.00055 0.00096 1.50334 A35 2.31800 -0.00526 0.00000 -0.01957 -0.01989 2.29810 A36 2.18218 -0.00037 0.00000 0.01090 0.01097 2.19315 D1 -0.03435 0.00006 0.00000 -0.00687 -0.00701 -0.04135 D2 3.07370 -0.00093 0.00000 -0.04618 -0.04586 3.02784 D3 3.14082 0.00104 0.00000 0.02945 0.02858 -3.11379 D4 -0.03432 0.00005 0.00000 -0.00985 -0.01028 -0.04460 D5 0.04927 0.00070 0.00000 0.02742 0.02727 0.07654 D6 -3.12296 -0.00004 0.00000 0.00697 0.00686 -3.11610 D7 -3.12443 -0.00016 0.00000 -0.00714 -0.00641 -3.13085 D8 -0.01348 -0.00090 0.00000 -0.02759 -0.02683 -0.04030 D9 -1.59404 0.01136 0.00000 0.19562 0.19788 -1.39616 D10 0.49167 -0.00202 0.00000 0.02539 0.02532 0.51698 D11 1.92285 0.00346 0.00000 0.08146 0.08176 2.00461 D12 1.58090 0.01234 0.00000 0.23182 0.23347 1.81437 D13 -2.61658 -0.00104 0.00000 0.06159 0.06090 -2.55568 D14 -1.18539 0.00444 0.00000 0.11766 0.11734 -1.06805 D15 -0.00198 -0.00071 0.00000 -0.01708 -0.01668 -0.01866 D16 -3.12668 0.00017 0.00000 0.00214 0.00227 -3.12441 D17 -3.11178 0.00018 0.00000 0.02012 0.02004 -3.09174 D18 0.04670 0.00106 0.00000 0.03934 0.03899 0.08569 D19 -0.55827 0.00229 0.00000 -0.04125 -0.04203 -0.60030 D20 -2.21671 -0.00313 0.00000 -0.12085 -0.12101 -2.33772 D21 1.55035 -0.01101 0.00000 -0.19362 -0.19565 1.35470 D22 2.54967 0.00128 0.00000 -0.08089 -0.08146 2.46821 D23 0.89122 -0.00414 0.00000 -0.16049 -0.16044 0.73078 D24 -1.62489 -0.01202 0.00000 -0.23326 -0.23508 -1.85998 D25 0.02499 0.00070 0.00000 0.02172 0.02158 0.04657 D26 -3.11482 0.00101 0.00000 0.02620 0.02617 -3.08866 D27 -3.13366 -0.00018 0.00000 0.00204 0.00189 -3.13177 D28 0.00971 0.00012 0.00000 0.00652 0.00647 0.01618 D29 -0.01081 0.00004 0.00000 -0.00124 -0.00132 -0.01213 D30 3.14110 0.00023 0.00000 0.00329 0.00337 -3.13872 D31 3.12900 -0.00026 0.00000 -0.00568 -0.00581 3.12319 D32 -0.00228 -0.00007 0.00000 -0.00116 -0.00111 -0.00339 D33 -0.02659 -0.00080 0.00000 -0.02352 -0.02335 -0.04995 D34 -3.13729 -0.00006 0.00000 -0.00245 -0.00201 -3.13931 D35 3.10468 -0.00099 0.00000 -0.02820 -0.02828 3.07641 D36 -0.00602 -0.00025 0.00000 -0.00713 -0.00694 -0.01295 D37 -0.52831 0.00187 0.00000 -0.02863 -0.02902 -0.55733 D38 -2.10660 -0.00137 0.00000 -0.05340 -0.05503 -2.16163 D39 1.81348 -0.00207 0.00000 -0.04060 -0.04237 1.77112 D40 1.72929 -0.00005 0.00000 -0.05265 -0.04833 1.68095 D41 0.15099 -0.00329 0.00000 -0.07742 -0.07434 0.07665 D42 -2.21211 -0.00399 0.00000 -0.06461 -0.06168 -2.27378 D43 -2.57636 0.00172 0.00000 -0.03032 -0.02981 -2.60617 D44 2.12853 -0.00152 0.00000 -0.05509 -0.05582 2.07272 D45 -0.23456 -0.00221 0.00000 -0.04229 -0.04316 -0.27772 D46 0.54039 -0.00212 0.00000 0.03150 0.03160 0.57200 D47 1.91793 -0.00101 0.00000 -0.02722 -0.02664 1.89129 D48 -1.98949 0.00022 0.00000 -0.02587 -0.02482 -2.01431 D49 2.59273 -0.00092 0.00000 0.04452 0.04498 2.63771 D50 -2.31291 0.00019 0.00000 -0.01421 -0.01327 -2.32618 D51 0.06285 0.00142 0.00000 -0.01285 -0.01145 0.05141 D52 -1.71956 0.00045 0.00000 0.05838 0.05531 -1.66426 D53 -0.34202 0.00157 0.00000 -0.00034 -0.00294 -0.34496 D54 2.03374 0.00280 0.00000 0.00102 -0.00112 2.03262 Item Value Threshold Converged? Maximum Force 0.016683 0.000450 NO RMS Force 0.004618 0.000300 NO Maximum Displacement 0.267741 0.001800 NO RMS Displacement 0.067516 0.001200 NO Predicted change in Energy=-2.181976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.307751 1.158967 -0.184419 2 6 0 -3.370941 -0.272347 -0.128470 3 6 0 -2.130600 -0.988097 0.002769 4 6 0 -0.923147 -0.349010 0.051847 5 6 0 -0.869727 1.072973 0.029566 6 6 0 -2.028006 1.795394 -0.055366 7 6 0 -4.448117 1.972668 -0.278868 8 6 0 -4.572156 -1.001037 -0.110054 9 1 0 -2.176448 -2.077550 0.028862 10 1 0 0.006343 -0.915512 0.102231 11 1 0 0.097827 1.571422 0.066401 12 1 0 -1.995764 2.885338 -0.075143 13 1 0 -4.993204 2.171323 -1.182352 14 16 0 -6.273829 0.221705 1.115246 15 1 0 -4.673694 2.630717 0.552083 16 8 0 -6.887122 0.450963 -0.156229 17 8 0 -6.960260 -0.069930 2.326412 18 1 0 -4.648751 -1.803433 0.620359 19 1 0 -5.160471 -1.169963 -0.996167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433800 0.000000 3 C 2.455730 1.438043 0.000000 4 C 2.831281 2.455624 1.367035 0.000000 5 C 2.448907 2.844456 2.416305 1.423160 0.000000 6 C 1.435075 2.466652 2.785988 2.414679 1.367741 7 C 1.404089 2.494598 3.770455 4.233789 3.702629 8 C 2.503970 1.405078 2.444195 3.710339 4.246055 9 H 3.435167 2.170328 1.090729 2.135215 3.410764 10 H 3.920313 3.445713 2.140488 1.089686 2.174133 11 H 3.439621 3.933168 3.394272 2.175008 1.089023 12 H 2.171084 3.444551 3.876564 3.409932 2.136256 13 H 2.204878 3.116717 4.425036 4.943752 4.436009 14 S 3.371232 3.196510 4.457305 5.485100 5.577425 15 H 2.138758 3.253936 4.457005 4.816183 4.143641 16 O 3.648831 3.589913 4.971989 6.020984 6.052310 17 O 4.599487 4.353231 5.437642 6.457419 6.608806 18 H 3.349890 2.130204 2.717953 4.039638 4.785788 19 H 3.084708 2.181978 3.195476 4.441533 4.949078 6 7 8 9 10 6 C 0.000000 7 C 2.436866 0.000000 8 C 3.780968 2.981074 0.000000 9 H 3.876703 4.653970 2.630131 0.000000 10 H 3.392997 5.322503 4.584216 2.473923 0.000000 11 H 2.141064 4.576660 5.334550 4.299853 2.488875 12 H 1.090599 2.624597 4.662930 4.967264 4.299576 13 H 3.194342 1.073716 3.375051 5.239663 6.014497 14 S 4.676948 2.888364 2.427374 4.822378 6.462200 15 H 2.840146 1.083694 3.693017 5.355163 5.889046 16 O 5.042686 2.877390 2.733039 5.349587 7.032348 17 O 5.786141 4.155785 3.536434 5.673986 7.361762 18 H 4.502940 3.886875 1.087754 2.556812 4.767260 19 H 4.414837 3.301226 1.076962 3.283107 5.288402 11 12 13 14 15 11 H 0.000000 12 H 2.475789 0.000000 13 H 5.276159 3.274199 0.000000 14 S 6.596955 5.178205 3.274136 0.000000 15 H 4.911762 2.762165 1.822469 2.946341 0.000000 16 O 7.077748 5.464261 2.756718 1.430152 3.186267 17 O 7.590670 6.256779 4.604774 1.422378 3.958550 18 H 5.850344 5.432001 4.378024 2.643288 4.434746 19 H 6.024446 5.225813 3.350646 2.763035 4.132698 16 17 18 19 16 O 0.000000 17 O 2.537751 0.000000 18 H 3.270427 3.355401 0.000000 19 H 2.512810 3.935586 1.810055 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 0.971940 0.810821 -0.200978 2 6 0 0.820688 -0.600047 -0.406787 3 6 0 1.963871 -1.435179 -0.154494 4 6 0 3.166014 -0.921969 0.245820 5 6 0 3.300056 0.475291 0.480520 6 6 0 2.227423 1.302380 0.290524 7 6 0 -0.076237 1.727585 -0.380794 8 6 0 -0.394612 -1.212566 -0.756231 9 1 0 1.854453 -2.506672 -0.326598 10 1 0 4.031280 -1.569884 0.383433 11 1 0 4.263144 0.873491 0.796538 12 1 0 2.322249 2.374573 0.466069 13 1 0 -0.404719 2.113813 -1.327258 14 16 0 -2.249330 -0.051324 0.294333 15 1 0 -0.437609 2.264019 0.488712 16 8 0 -2.564290 0.429030 -1.015398 17 8 0 -3.192831 -0.467706 1.273921 18 1 0 -0.668498 -2.109915 -0.205813 19 1 0 -0.788918 -1.186734 -1.758081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2135026 0.5494123 0.4985287 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 327.9136784235 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999669 -0.025539 -0.001423 0.002575 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.788509641698E-01 A.U. after 19 cycles NFock= 18 Conv=0.74D-08 -V/T= 1.0023 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 -0.020640373 0.010966381 -0.010974022 2 6 -0.020170525 -0.010244782 -0.012625094 3 6 0.009751098 -0.003028696 0.012619365 4 6 -0.002855913 -0.009807350 0.000691936 5 6 -0.002306186 0.010100275 -0.000366222 6 6 0.009788003 0.003000528 0.013707477 7 6 0.015424599 0.001742804 0.009981623 8 6 0.019054902 -0.009038840 0.008775336 9 1 -0.000352566 -0.000201247 -0.000649815 10 1 0.000423101 0.000406084 -0.000702893 11 1 0.000410504 -0.000469905 -0.000700897 12 1 -0.000518877 0.000220040 -0.000196695 13 1 -0.012841573 -0.017944161 0.003911033 14 16 0.002398629 0.004620094 -0.018462373 15 1 0.006402828 0.010490972 -0.007156064 16 8 -0.002635459 0.002255016 0.002370935 17 8 0.006349244 -0.002310348 0.001967627 18 1 0.003143455 -0.006109140 -0.006678426 19 1 -0.010824893 0.015352274 0.004487170 ------------------------------------------------------------------- Cartesian Forces: Max 0.020640373 RMS 0.008959812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014844466 RMS 0.004458075 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07157 -0.01311 -0.00106 0.00303 0.00630 Eigenvalues --- 0.00986 0.01159 0.01242 0.01670 0.01732 Eigenvalues --- 0.02038 0.02344 0.02432 0.02709 0.02735 Eigenvalues --- 0.02994 0.03752 0.04034 0.04249 0.04740 Eigenvalues --- 0.05201 0.05509 0.05907 0.07843 0.08648 Eigenvalues --- 0.10868 0.10922 0.11036 0.11392 0.11887 Eigenvalues --- 0.14892 0.15187 0.15670 0.23603 0.24290 Eigenvalues --- 0.24469 0.25492 0.25748 0.26421 0.26447 Eigenvalues --- 0.27661 0.28106 0.35514 0.35689 0.46495 Eigenvalues --- 0.47017 0.49441 0.52087 0.53546 0.53657 Eigenvalues --- 0.68612 Eigenvectors required to have negative eigenvalues: R16 R14 A34 A31 D12 1 0.61848 0.54297 -0.16031 -0.15585 0.15167 A32 D9 D24 A28 D21 1 -0.14553 0.14396 -0.14059 -0.12996 -0.12914 RFO step: Lambda0=1.121582905D-06 Lambda=-4.55971418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.05849740 RMS(Int)= 0.00363277 Iteration 2 RMS(Cart)= 0.00335390 RMS(Int)= 0.00124827 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00124820 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70949 0.01260 0.00000 0.02771 0.02785 2.73734 R2 2.71190 0.00904 0.00000 0.03520 0.03519 2.74709 R3 2.65334 -0.01143 0.00000 -0.04228 -0.04221 2.61113 R4 2.71751 0.00896 0.00000 0.03423 0.03423 2.75173 R5 2.65521 -0.01210 0.00000 -0.04722 -0.04713 2.60809 R6 2.58332 -0.00194 0.00000 -0.02314 -0.02314 2.56018 R7 2.06118 0.00020 0.00000 -0.00009 -0.00009 2.06109 R8 2.68938 0.00933 0.00000 0.03242 0.03243 2.72181 R9 2.05921 0.00012 0.00000 0.00001 0.00001 2.05922 R10 2.58466 -0.00206 0.00000 -0.02373 -0.02372 2.56093 R11 2.05795 0.00013 0.00000 0.00011 0.00011 2.05807 R12 2.06093 0.00021 0.00000 0.00018 0.00018 2.06111 R13 2.02903 -0.00009 0.00000 0.00260 0.00260 2.03163 R14 5.45822 -0.00826 0.00000 -0.12890 -0.12900 5.32922 R15 2.04789 -0.00045 0.00000 0.00748 0.00748 2.05537 R16 4.58707 -0.00480 0.00000 -0.05473 -0.05479 4.53228 R17 2.05556 -0.00020 0.00000 0.00570 0.00570 2.06126 R18 2.03516 -0.00019 0.00000 0.00164 0.00164 2.03680 R19 2.70260 -0.00062 0.00000 0.00109 0.00109 2.70369 R20 2.68791 -0.00091 0.00000 -0.00085 -0.00085 2.68705 A1 2.06975 -0.00178 0.00000 -0.00910 -0.00907 2.06067 A2 2.14760 0.00308 0.00000 0.01375 0.01334 2.16094 A3 2.06384 -0.00138 0.00000 -0.00622 -0.00611 2.05773 A4 2.05151 -0.00105 0.00000 -0.00461 -0.00461 2.04690 A5 2.16024 0.00141 0.00000 0.00123 0.00096 2.16120 A6 2.06923 -0.00044 0.00000 0.00172 0.00169 2.07093 A7 2.13226 -0.00031 0.00000 0.00140 0.00134 2.13360 A8 2.05225 -0.00027 0.00000 -0.01040 -0.01039 2.04186 A9 2.09812 0.00055 0.00000 0.00862 0.00861 2.10673 A10 2.09405 0.00149 0.00000 0.00382 0.00379 2.09784 A11 2.10835 -0.00017 0.00000 0.00841 0.00843 2.11677 A12 2.08077 -0.00132 0.00000 -0.01224 -0.01222 2.06854 A13 2.09086 0.00161 0.00000 0.00440 0.00437 2.09523 A14 2.08305 -0.00139 0.00000 -0.01264 -0.01263 2.07042 A15 2.10918 -0.00022 0.00000 0.00827 0.00828 2.11746 A16 2.12532 -0.00001 0.00000 0.00309 0.00303 2.12835 A17 2.05776 -0.00059 0.00000 -0.01227 -0.01224 2.04552 A18 2.09897 0.00058 0.00000 0.00885 0.00886 2.10783 A19 2.18479 0.00276 0.00000 0.01511 0.00967 2.19446 A20 1.70075 -0.00379 0.00000 -0.01867 -0.01883 1.68192 A21 2.05939 -0.00061 0.00000 0.00021 -0.00047 2.05891 A22 1.76951 -0.00931 0.00000 -0.12829 -0.12811 1.64140 A23 2.01218 -0.00093 0.00000 -0.00864 -0.00307 2.00910 A24 1.43684 0.00908 0.00000 0.13481 0.13471 1.57155 A25 1.92271 -0.00449 0.00000 -0.03544 -0.03535 1.88736 A26 2.03931 0.00002 0.00000 -0.00296 -0.00249 2.03682 A27 2.13836 0.00368 0.00000 0.03105 0.02664 2.16500 A28 1.55406 0.00670 0.00000 0.08886 0.08889 1.64295 A29 1.68241 -0.00835 0.00000 -0.09347 -0.09291 1.58951 A30 1.98048 -0.00014 0.00000 -0.00264 -0.00028 1.98021 A31 1.17949 0.00417 0.00000 0.02937 0.02950 1.20899 A32 1.31271 0.00106 0.00000 -0.00146 -0.00155 1.31116 A33 2.56869 -0.00162 0.00000 0.00277 0.00278 2.57147 A34 1.50334 0.00367 0.00000 0.03409 0.03474 1.53808 A35 2.29810 -0.00396 0.00000 -0.03502 -0.03542 2.26268 A36 2.19315 -0.00016 0.00000 -0.00585 -0.00574 2.18741 D1 -0.04135 0.00030 0.00000 0.00401 0.00395 -0.03740 D2 3.02784 -0.00099 0.00000 -0.02319 -0.02299 3.00485 D3 -3.11379 0.00169 0.00000 0.03139 0.03103 -3.08276 D4 -0.04460 0.00039 0.00000 0.00420 0.00409 -0.04050 D5 0.07654 0.00058 0.00000 0.01144 0.01131 0.08785 D6 -3.11610 0.00006 0.00000 0.00423 0.00409 -3.11200 D7 -3.13085 -0.00056 0.00000 -0.01381 -0.01336 3.13898 D8 -0.04030 -0.00108 0.00000 -0.02102 -0.02057 -0.06088 D9 -1.39616 0.01345 0.00000 0.18107 0.18161 -1.21455 D10 0.51698 -0.00045 0.00000 0.00739 0.00779 0.52477 D11 2.00461 0.00783 0.00000 0.15077 0.15109 2.15570 D12 1.81437 0.01484 0.00000 0.20847 0.20877 2.02313 D13 -2.55568 0.00095 0.00000 0.03479 0.03494 -2.52073 D14 -1.06805 0.00922 0.00000 0.17818 0.17825 -0.88980 D15 -0.01866 -0.00091 0.00000 -0.01581 -0.01562 -0.03428 D16 -3.12441 -0.00004 0.00000 -0.00375 -0.00368 -3.12809 D17 -3.09174 0.00024 0.00000 0.00993 0.00989 -3.08184 D18 0.08569 0.00111 0.00000 0.02199 0.02183 0.10752 D19 -0.60030 0.00088 0.00000 -0.00173 -0.00206 -0.60236 D20 -2.33772 -0.00467 0.00000 -0.08757 -0.08779 -2.42551 D21 1.35470 -0.01178 0.00000 -0.13763 -0.13865 1.21605 D22 2.46821 -0.00046 0.00000 -0.02943 -0.02960 2.43861 D23 0.73078 -0.00600 0.00000 -0.11527 -0.11532 0.61546 D24 -1.85998 -0.01311 0.00000 -0.16533 -0.16618 -2.02616 D25 0.04657 0.00075 0.00000 0.01297 0.01290 0.05947 D26 -3.08866 0.00100 0.00000 0.01490 0.01490 -3.07376 D27 -3.13177 -0.00016 0.00000 0.00021 0.00014 -3.13163 D28 0.01618 0.00009 0.00000 0.00215 0.00214 0.01832 D29 -0.01213 0.00017 0.00000 0.00287 0.00283 -0.00930 D30 -3.13872 0.00013 0.00000 0.00056 0.00063 -3.13808 D31 3.12319 -0.00007 0.00000 0.00103 0.00096 3.12416 D32 -0.00339 -0.00011 0.00000 -0.00128 -0.00123 -0.00462 D33 -0.04995 -0.00094 0.00000 -0.01546 -0.01536 -0.06531 D34 -3.13931 -0.00038 0.00000 -0.00748 -0.00728 3.13660 D35 3.07641 -0.00091 0.00000 -0.01330 -0.01329 3.06312 D36 -0.01295 -0.00035 0.00000 -0.00531 -0.00521 -0.01816 D37 -0.55733 0.00066 0.00000 -0.00768 -0.00821 -0.56555 D38 -2.16163 -0.00183 0.00000 -0.03821 -0.03910 -2.20073 D39 1.77112 -0.00165 0.00000 -0.02586 -0.02684 1.74427 D40 1.68095 -0.00078 0.00000 -0.03992 -0.03595 1.64500 D41 0.07665 -0.00327 0.00000 -0.07044 -0.06684 0.00981 D42 -2.27378 -0.00309 0.00000 -0.05809 -0.05458 -2.32837 D43 -2.60617 0.00026 0.00000 -0.01990 -0.02168 -2.62785 D44 2.07272 -0.00223 0.00000 -0.05042 -0.05257 2.02014 D45 -0.27772 -0.00205 0.00000 -0.03807 -0.04031 -0.31803 D46 0.57200 -0.00087 0.00000 0.00643 0.00728 0.57928 D47 1.89129 -0.00107 0.00000 -0.00802 -0.00658 1.88471 D48 -2.01431 -0.00015 0.00000 -0.00491 -0.00342 -2.01773 D49 2.63771 0.00108 0.00000 0.03316 0.03335 2.67107 D50 -2.32618 0.00089 0.00000 0.01871 0.01949 -2.30669 D51 0.05141 0.00181 0.00000 0.02182 0.02265 0.07406 D52 -1.66426 0.00146 0.00000 0.03786 0.03503 -1.62923 D53 -0.34496 0.00127 0.00000 0.02342 0.02116 -0.32379 D54 2.03262 0.00219 0.00000 0.02653 0.02433 2.05695 Item Value Threshold Converged? Maximum Force 0.014844 0.000450 NO RMS Force 0.004458 0.000300 NO Maximum Displacement 0.219235 0.001800 NO RMS Displacement 0.058877 0.001200 NO Predicted change in Energy=-2.419617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336288 1.155849 -0.203845 2 6 0 -3.391579 -0.290661 -0.150752 3 6 0 -2.131327 -1.001072 0.014980 4 6 0 -0.941227 -0.356773 0.078229 5 6 0 -0.894534 1.082603 0.054928 6 6 0 -2.041919 1.797286 -0.041346 7 6 0 -4.452758 1.965352 -0.290068 8 6 0 -4.566530 -1.014540 -0.134171 9 1 0 -2.176965 -2.090478 0.041327 10 1 0 -0.002567 -0.906842 0.139609 11 1 0 0.076145 1.574026 0.103776 12 1 0 -2.020604 2.887682 -0.055321 13 1 0 -5.098571 2.055309 -1.144853 14 16 0 -6.198553 0.239138 1.097499 15 1 0 -4.592872 2.724373 0.476251 16 8 0 -6.858327 0.509382 -0.142927 17 8 0 -6.847927 -0.074657 2.322947 18 1 0 -4.603738 -1.873227 0.537433 19 1 0 -5.235676 -1.098158 -0.974984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448539 0.000000 3 C 2.480348 1.456155 0.000000 4 C 2.846737 2.461916 1.354791 0.000000 5 C 2.456520 2.857165 2.423418 1.440322 0.000000 6 C 1.453698 2.488588 2.800352 2.421940 1.355188 7 C 1.381750 2.497018 3.779122 4.225962 3.682285 8 C 2.495784 1.380140 2.439804 3.690609 4.232886 9 H 3.455832 2.179799 1.090680 2.129352 3.422463 10 H 3.935270 3.456789 2.134486 1.089690 2.181895 11 H 3.451695 3.945497 3.392926 2.182587 1.089082 12 H 2.179983 3.462736 3.890965 3.421897 2.130375 13 H 2.190928 3.066860 4.414885 4.959595 4.478790 14 S 3.275121 3.117358 4.387744 5.388274 5.470924 15 H 2.121745 3.305551 4.488977 4.794413 4.068246 16 O 3.581395 3.557874 4.964971 5.984246 5.994544 17 O 4.497825 4.255841 5.332099 6.325145 6.475033 18 H 3.366188 2.108897 2.673281 3.990550 4.767383 19 H 3.046781 2.175340 3.259822 4.483436 4.966080 6 7 8 9 10 6 C 0.000000 7 C 2.429455 0.000000 8 C 3.780031 2.986135 0.000000 9 H 3.890986 4.662489 2.626492 0.000000 10 H 3.391756 5.313974 4.573435 2.477632 0.000000 11 H 2.134737 4.562807 5.320876 4.302208 2.482375 12 H 1.090694 2.611737 4.659967 4.981552 4.302195 13 H 3.259973 1.075092 3.275441 5.208680 6.032697 14 S 4.582837 2.820099 2.398378 4.766107 6.373466 15 H 2.763106 1.087653 3.788506 5.404494 5.862589 16 O 4.986662 2.815717 2.752226 5.358019 7.006208 17 O 5.673778 4.089782 3.482181 5.575590 7.233149 18 H 4.513376 3.929661 1.090771 2.486473 4.718362 19 H 4.410822 3.235299 1.077828 3.372432 5.353909 11 12 13 14 15 11 H 0.000000 12 H 2.479386 0.000000 13 H 5.344940 3.369541 0.000000 14 S 6.491629 5.079275 3.088135 0.000000 15 H 4.823044 2.631692 1.825200 3.023335 0.000000 16 O 7.020059 5.391432 2.547643 1.430731 3.228289 17 O 7.455578 6.142854 4.429744 1.421927 4.041056 18 H 5.828629 5.448870 4.302132 2.705400 4.598020 19 H 6.043155 5.202824 3.161013 2.647768 4.138964 16 17 18 19 16 O 0.000000 17 O 2.534116 0.000000 18 H 3.350057 3.385158 0.000000 19 H 2.430946 3.810938 1.813141 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 0.923715 0.817218 -0.228395 2 6 0 0.788120 -0.608811 -0.443616 3 6 0 1.950074 -1.439819 -0.161344 4 6 0 3.130888 -0.916479 0.247619 5 6 0 3.251533 0.498403 0.488619 6 6 0 2.185581 1.312830 0.296294 7 6 0 -0.109506 1.720630 -0.388193 8 6 0 -0.398398 -1.224665 -0.786668 9 1 0 1.846889 -2.511242 -0.337373 10 1 0 4.008234 -1.545900 0.394309 11 1 0 4.213547 0.892193 0.813517 12 1 0 2.262478 2.385249 0.479643 13 1 0 -0.558017 2.002503 -1.323719 14 16 0 -2.187993 -0.056191 0.301560 15 1 0 -0.368929 2.353640 0.457377 16 8 0 -2.561054 0.466939 -0.976779 17 8 0 -3.092799 -0.509980 1.300198 18 1 0 -0.616450 -2.175151 -0.297986 19 1 0 -0.881074 -1.113749 -1.743974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1792806 0.5675332 0.5128827 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1428967047 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003500 -0.003330 -0.002452 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574040840514E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 1.0017 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 -0.009729769 0.006128230 -0.008153813 2 6 -0.004781435 -0.002376700 -0.010973249 3 6 0.000803801 -0.001676254 0.010402257 4 6 0.001520303 -0.002291162 0.000503550 5 6 0.001487633 0.002473921 0.000049920 6 6 0.001797923 0.002167659 0.011972414 7 6 0.011361349 0.003787548 0.007481986 8 6 0.011230220 -0.014271072 0.005325171 9 1 -0.000462787 -0.000169988 -0.000393735 10 1 0.000464542 0.000524683 -0.000339433 11 1 0.000460984 -0.000591501 -0.000368259 12 1 -0.000527750 0.000203755 -0.000182527 13 1 -0.012244276 -0.015799815 0.006815550 14 16 -0.001130001 0.005876827 -0.013053348 15 1 0.005103172 0.009355841 -0.010195131 16 8 -0.003197400 0.001863789 0.001485087 17 8 0.005730800 -0.002457091 0.002612939 18 1 0.001131906 -0.005762168 -0.007703107 19 1 -0.009019215 0.013013498 0.004713728 ------------------------------------------------------------------- Cartesian Forces: Max 0.015799815 RMS 0.006601952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014076397 RMS 0.003506452 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07140 -0.00453 0.00223 0.00347 0.00867 Eigenvalues --- 0.01069 0.01174 0.01247 0.01661 0.01725 Eigenvalues --- 0.02015 0.02343 0.02454 0.02708 0.02733 Eigenvalues --- 0.03002 0.03753 0.04070 0.04245 0.04668 Eigenvalues --- 0.05116 0.05448 0.05856 0.07857 0.08693 Eigenvalues --- 0.10855 0.10920 0.11000 0.11149 0.11761 Eigenvalues --- 0.14868 0.15178 0.15640 0.23787 0.24288 Eigenvalues --- 0.24496 0.25495 0.25802 0.26419 0.26449 Eigenvalues --- 0.27668 0.28105 0.35492 0.36181 0.46470 Eigenvalues --- 0.47017 0.49446 0.52055 0.53575 0.53645 Eigenvalues --- 0.68635 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 A31 1 0.61246 0.52693 0.17206 0.16289 -0.15835 A34 D24 D21 A32 D22 1 -0.15754 -0.15749 -0.14468 -0.14004 -0.12734 RFO step: Lambda0=2.489227059D-04 Lambda=-3.18063546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.05004784 RMS(Int)= 0.00305462 Iteration 2 RMS(Cart)= 0.00379838 RMS(Int)= 0.00073017 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00073015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73734 0.00752 0.00000 0.01684 0.01702 2.75436 R2 2.74709 0.00458 0.00000 0.00886 0.00889 2.75598 R3 2.61113 -0.00442 0.00000 -0.01239 -0.01230 2.59883 R4 2.75173 0.00351 0.00000 0.00481 0.00483 2.75656 R5 2.60809 -0.00020 0.00000 -0.00455 -0.00452 2.60357 R6 2.56018 0.00249 0.00000 0.00249 0.00246 2.56264 R7 2.06109 0.00018 0.00000 -0.00023 -0.00023 2.06086 R8 2.72181 0.00309 0.00000 0.00519 0.00513 2.72695 R9 2.05922 0.00012 0.00000 -0.00031 -0.00031 2.05890 R10 2.56093 0.00216 0.00000 0.00145 0.00143 2.56236 R11 2.05807 0.00013 0.00000 0.00001 0.00001 2.05807 R12 2.06111 0.00020 0.00000 -0.00007 -0.00007 2.06104 R13 2.03163 0.00061 0.00000 0.00351 0.00351 2.03514 R14 5.32922 -0.00550 0.00000 -0.22388 -0.22410 5.10511 R15 2.05537 -0.00131 0.00000 0.00100 0.00100 2.05637 R16 4.53228 -0.00049 0.00000 0.05725 0.05736 4.58964 R17 2.06126 -0.00025 0.00000 -0.00420 -0.00420 2.05706 R18 2.03680 0.00091 0.00000 0.00065 0.00065 2.03745 R19 2.70369 0.00054 0.00000 0.00166 0.00166 2.70534 R20 2.68705 0.00018 0.00000 0.00091 0.00091 2.68797 A1 2.06067 -0.00112 0.00000 -0.00621 -0.00632 2.05435 A2 2.16094 0.00186 0.00000 0.00550 0.00585 2.16679 A3 2.05773 -0.00085 0.00000 -0.00042 -0.00075 2.05698 A4 2.04690 -0.00033 0.00000 0.00239 0.00233 2.04923 A5 2.16120 0.00073 0.00000 -0.00419 -0.00389 2.15732 A6 2.07093 -0.00049 0.00000 0.00103 0.00076 2.07169 A7 2.13360 0.00010 0.00000 -0.00104 -0.00099 2.13260 A8 2.04186 -0.00057 0.00000 -0.00085 -0.00088 2.04098 A9 2.10673 0.00045 0.00000 0.00167 0.00164 2.10838 A10 2.09784 0.00055 0.00000 0.00094 0.00091 2.09875 A11 2.11677 0.00042 0.00000 0.00163 0.00164 2.11841 A12 2.06854 -0.00098 0.00000 -0.00257 -0.00256 2.06598 A13 2.09523 0.00049 0.00000 0.00186 0.00184 2.09707 A14 2.07042 -0.00098 0.00000 -0.00339 -0.00339 2.06703 A15 2.11746 0.00049 0.00000 0.00159 0.00159 2.11905 A16 2.12835 0.00028 0.00000 0.00212 0.00219 2.13054 A17 2.04552 -0.00073 0.00000 -0.00311 -0.00315 2.04237 A18 2.10783 0.00045 0.00000 0.00113 0.00109 2.10892 A19 2.19446 0.00196 0.00000 -0.00030 -0.00097 2.19349 A20 1.68192 -0.00191 0.00000 0.01651 0.01566 1.69757 A21 2.05891 -0.00028 0.00000 0.00051 -0.00245 2.05646 A22 1.64140 -0.00934 0.00000 -0.10113 -0.10098 1.54042 A23 2.00910 -0.00086 0.00000 -0.00351 -0.00006 2.00904 A24 1.57155 0.00822 0.00000 0.10865 0.10871 1.68026 A25 1.88736 -0.00452 0.00000 -0.05885 -0.05840 1.82897 A26 2.03682 0.00096 0.00000 0.01528 0.01575 2.05257 A27 2.16500 0.00205 0.00000 0.00604 0.00318 2.16818 A28 1.64295 0.00590 0.00000 0.04414 0.04451 1.68746 A29 1.58951 -0.00629 0.00000 -0.03740 -0.03828 1.55123 A30 1.98021 -0.00042 0.00000 0.00666 0.00687 1.98708 A31 1.20899 0.00360 0.00000 0.03260 0.03247 1.24147 A32 1.31116 0.00086 0.00000 0.03791 0.03795 1.34912 A33 2.57147 -0.00129 0.00000 -0.04818 -0.04847 2.52300 A34 1.53808 0.00291 0.00000 0.01489 0.01390 1.55198 A35 2.26268 -0.00327 0.00000 -0.00272 -0.00213 2.26055 A36 2.18741 -0.00020 0.00000 -0.00821 -0.00802 2.17939 D1 -0.03740 0.00042 0.00000 0.01507 0.01504 -0.02237 D2 3.00485 -0.00066 0.00000 0.00601 0.00595 3.01079 D3 -3.08276 0.00180 0.00000 0.02925 0.02939 -3.05337 D4 -0.04050 0.00072 0.00000 0.02019 0.02030 -0.02020 D5 0.08785 0.00026 0.00000 -0.00676 -0.00672 0.08113 D6 -3.11200 0.00009 0.00000 -0.00410 -0.00406 -3.11607 D7 3.13898 -0.00089 0.00000 -0.01973 -0.01975 3.11923 D8 -0.06088 -0.00105 0.00000 -0.01707 -0.01710 -0.07797 D9 -1.21455 0.01268 0.00000 0.12647 0.12632 -1.08823 D10 0.52477 0.00000 0.00000 0.01191 0.01165 0.53642 D11 2.15570 0.00832 0.00000 0.14488 0.14451 2.30022 D12 2.02313 0.01408 0.00000 0.14093 0.14098 2.16411 D13 -2.52073 0.00140 0.00000 0.02637 0.02630 -2.49443 D14 -0.88980 0.00971 0.00000 0.15934 0.15917 -0.73063 D15 -0.03428 -0.00077 0.00000 -0.01381 -0.01382 -0.04810 D16 -3.12809 -0.00020 0.00000 -0.00870 -0.00872 -3.13681 D17 -3.08184 0.00018 0.00000 -0.00493 -0.00491 -3.08675 D18 0.10752 0.00075 0.00000 0.00018 0.00020 0.10772 D19 -0.60236 0.00035 0.00000 0.00821 0.00827 -0.59409 D20 -2.42551 -0.00453 0.00000 -0.01695 -0.01685 -2.44236 D21 1.21605 -0.01037 0.00000 -0.08358 -0.08354 1.13251 D22 2.43861 -0.00074 0.00000 -0.00089 -0.00085 2.43776 D23 0.61546 -0.00562 0.00000 -0.02606 -0.02597 0.58949 D24 -2.02616 -0.01146 0.00000 -0.09268 -0.09267 -2.11883 D25 0.05947 0.00051 0.00000 0.00366 0.00367 0.06314 D26 -3.07376 0.00063 0.00000 0.00421 0.00422 -3.06954 D27 -3.13163 -0.00011 0.00000 -0.00171 -0.00170 -3.13334 D28 0.01832 0.00001 0.00000 -0.00116 -0.00115 0.01717 D29 -0.00930 0.00021 0.00000 0.00547 0.00547 -0.00383 D30 -3.13808 0.00004 0.00000 0.00093 0.00094 -3.13714 D31 3.12416 0.00010 0.00000 0.00496 0.00496 3.12911 D32 -0.00462 -0.00007 0.00000 0.00042 0.00043 -0.00420 D33 -0.06531 -0.00064 0.00000 -0.00406 -0.00406 -0.06937 D34 3.13660 -0.00044 0.00000 -0.00667 -0.00667 3.12992 D35 3.06312 -0.00048 0.00000 0.00056 0.00057 3.06369 D36 -0.01816 -0.00027 0.00000 -0.00205 -0.00204 -0.02020 D37 -0.56555 -0.00041 0.00000 -0.00886 -0.00859 -0.57413 D38 -2.20073 -0.00225 0.00000 -0.00086 -0.00088 -2.20161 D39 1.74427 -0.00199 0.00000 -0.00075 -0.00051 1.74377 D40 1.64500 -0.00053 0.00000 -0.02573 -0.02427 1.62074 D41 0.00981 -0.00237 0.00000 -0.01773 -0.01656 -0.00674 D42 -2.32837 -0.00211 0.00000 -0.01762 -0.01618 -2.34455 D43 -2.62785 -0.00106 0.00000 -0.02417 -0.02620 -2.65405 D44 2.02014 -0.00290 0.00000 -0.01617 -0.01849 2.00165 D45 -0.31803 -0.00264 0.00000 -0.01605 -0.01812 -0.33616 D46 0.57928 -0.00040 0.00000 0.00463 0.00544 0.58472 D47 1.88471 -0.00035 0.00000 0.04179 0.04287 1.92758 D48 -2.01773 0.00005 0.00000 0.04430 0.04504 -1.97269 D49 2.67107 0.00190 0.00000 0.02377 0.02366 2.69473 D50 -2.30669 0.00195 0.00000 0.06093 0.06109 -2.24560 D51 0.07406 0.00235 0.00000 0.06344 0.06326 0.13732 D52 -1.62923 0.00123 0.00000 0.02950 0.02845 -1.60077 D53 -0.32379 0.00129 0.00000 0.06665 0.06588 -0.25791 D54 2.05695 0.00169 0.00000 0.06917 0.06805 2.12500 Item Value Threshold Converged? Maximum Force 0.014076 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.211997 0.001800 NO RMS Displacement 0.051943 0.001200 NO Predicted change in Energy=-1.372539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356548 1.140498 -0.204034 2 6 0 -3.391151 -0.316233 -0.169820 3 6 0 -2.123228 -1.014008 0.012696 4 6 0 -0.940824 -0.354812 0.092452 5 6 0 -0.910189 1.087799 0.075369 6 6 0 -2.064303 1.792436 -0.025093 7 6 0 -4.475115 1.937942 -0.268726 8 6 0 -4.556187 -1.051659 -0.175706 9 1 0 -2.157433 -2.103850 0.032528 10 1 0 0.004522 -0.891954 0.162200 11 1 0 0.055955 1.586698 0.136796 12 1 0 -2.054918 2.883049 -0.028131 13 1 0 -5.190318 1.952634 -1.073767 14 16 0 -6.145035 0.293645 1.075076 15 1 0 -4.545017 2.772289 0.426343 16 8 0 -6.856330 0.537586 -0.143140 17 8 0 -6.753767 0.037527 2.334878 18 1 0 -4.601402 -1.930069 0.465610 19 1 0 -5.254529 -1.074927 -0.996820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457544 0.000000 3 C 2.491977 1.458709 0.000000 4 C 2.856499 2.464626 1.356090 0.000000 5 C 2.462827 2.861223 2.427547 1.443038 0.000000 6 C 1.458403 2.495587 2.807317 2.426252 1.355945 7 C 1.375243 2.503211 3.784783 4.228284 3.681012 8 C 2.499098 1.377750 2.440533 3.691660 4.234811 9 H 3.466935 2.181418 1.090560 2.131399 3.426964 10 H 3.944843 3.460099 2.136485 1.089525 2.182581 11 H 3.458387 3.949392 3.395277 2.182887 1.089085 12 H 2.182124 3.470014 3.897869 3.426294 2.131675 13 H 2.186026 3.033460 4.403227 4.974191 4.515303 14 S 3.182599 3.083114 4.360452 5.335716 5.388294 15 H 2.114846 3.350489 4.513558 4.783351 4.021525 16 O 3.551857 3.568919 4.983371 5.987078 5.975540 17 O 4.382204 4.207831 5.285844 6.242813 6.352626 18 H 3.380306 2.114934 2.680606 4.002564 4.783814 19 H 3.023070 2.175253 3.290574 4.507009 4.969936 6 7 8 9 10 6 C 0.000000 7 C 2.427456 0.000000 8 C 3.784315 2.992147 0.000000 9 H 3.897825 4.668886 2.627639 0.000000 10 H 3.394269 5.316123 4.575997 2.481846 0.000000 11 H 2.136359 4.562720 5.322634 4.304660 2.479315 12 H 1.090658 2.609304 4.664767 4.988322 4.304436 13 H 3.301113 1.076950 3.199127 5.184337 6.050261 14 S 4.484319 2.701508 2.428732 4.768214 6.328984 15 H 2.705152 1.088183 3.871068 5.443563 5.847628 16 O 4.955008 2.765313 2.795965 5.393300 7.014849 17 O 5.535362 3.947478 3.509803 5.568896 7.159534 18 H 4.531523 3.939125 1.088547 2.488121 4.731203 19 H 4.398132 3.196089 1.078171 3.422023 5.388360 11 12 13 14 15 11 H 0.000000 12 H 2.482642 0.000000 13 H 5.396550 3.433622 0.000000 14 S 6.403485 4.964991 2.877716 0.000000 15 H 4.760084 2.533655 1.827177 3.020693 0.000000 16 O 6.997048 5.344903 2.375716 1.431607 3.265023 17 O 7.321462 5.979966 4.210803 1.422411 4.000001 18 H 5.845232 5.467584 4.218043 2.774735 4.702860 19 H 6.047360 5.180873 3.029220 2.637944 4.162916 16 17 18 19 16 O 0.000000 17 O 2.530049 0.000000 18 H 3.397734 3.463852 0.000000 19 H 2.427908 3.819094 1.815638 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 0.872612 0.798497 -0.271429 2 6 0 0.788565 -0.646060 -0.446425 3 6 0 1.971954 -1.432502 -0.116376 4 6 0 3.132734 -0.857442 0.284718 5 6 0 3.209008 0.571145 0.473611 6 6 0 2.120601 1.347286 0.246540 7 6 0 -0.185489 1.659862 -0.443957 8 6 0 -0.372439 -1.307137 -0.782940 9 1 0 1.902102 -2.512017 -0.254531 10 1 0 4.027986 -1.451933 0.464075 11 1 0 4.157060 1.002179 0.792221 12 1 0 2.162781 2.426801 0.396222 13 1 0 -0.722052 1.819289 -1.364013 14 16 0 -2.141041 -0.047036 0.304685 15 1 0 -0.369924 2.399792 0.332335 16 8 0 -2.583287 0.392616 -0.983967 17 8 0 -2.999654 -0.429124 1.372414 18 1 0 -0.572671 -2.257195 -0.290770 19 1 0 -0.890369 -1.184165 -1.720531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1585532 0.5786236 0.5245871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8811727489 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.022786 -0.003054 -0.006485 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.446579940674E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0013 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 -0.006651795 0.002093803 -0.006527364 2 6 -0.005295201 -0.000473683 -0.008480366 3 6 0.002524644 0.000684146 0.009147319 4 6 -0.001381451 -0.002946730 0.000047898 5 6 -0.001281729 0.003136894 0.000096666 6 6 0.003663119 -0.000467753 0.010135079 7 6 0.011410462 0.003117333 0.005683852 8 6 0.010879216 -0.008624816 0.004053256 9 1 -0.000380408 -0.000046047 -0.000190747 10 1 0.000286484 0.000430553 -0.000185425 11 1 0.000302300 -0.000465371 -0.000218272 12 1 -0.000296893 0.000069243 -0.000303630 13 1 -0.009715576 -0.012605110 0.007440098 14 16 -0.002083686 0.004523188 -0.011829449 15 1 0.002421733 0.007185073 -0.010263473 16 8 -0.003555474 0.000448526 0.001459462 17 8 0.005980477 -0.001913647 0.002540590 18 1 0.001285442 -0.005565571 -0.007807438 19 1 -0.008111665 0.011419967 0.005201943 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605110 RMS 0.005645545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011845923 RMS 0.002951687 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07127 -0.00103 0.00225 0.00509 0.01022 Eigenvalues --- 0.01144 0.01242 0.01332 0.01660 0.01720 Eigenvalues --- 0.02088 0.02348 0.02414 0.02708 0.02733 Eigenvalues --- 0.03004 0.03795 0.04083 0.04279 0.04622 Eigenvalues --- 0.05052 0.05477 0.05768 0.07862 0.08699 Eigenvalues --- 0.10841 0.10915 0.10924 0.11084 0.11700 Eigenvalues --- 0.14856 0.15176 0.15625 0.23941 0.24287 Eigenvalues --- 0.24492 0.25499 0.25805 0.26418 0.26454 Eigenvalues --- 0.27669 0.28104 0.35421 0.36182 0.46513 Eigenvalues --- 0.47018 0.49446 0.52042 0.53573 0.53649 Eigenvalues --- 0.68848 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 0.61540 0.51301 0.18164 0.17208 -0.16183 A31 A34 D21 A32 A35 1 -0.16169 -0.15158 -0.15010 -0.13743 0.12740 RFO step: Lambda0=2.573165657D-04 Lambda=-2.55825437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.05759932 RMS(Int)= 0.00264546 Iteration 2 RMS(Cart)= 0.00265703 RMS(Int)= 0.00080568 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00080568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75436 0.00266 0.00000 0.00388 0.00394 2.75830 R2 2.75598 0.00340 0.00000 0.01317 0.01319 2.76917 R3 2.59883 -0.00327 0.00000 -0.01189 -0.01173 2.58710 R4 2.75656 0.00210 0.00000 0.00915 0.00915 2.76571 R5 2.60357 -0.00239 0.00000 -0.01070 -0.01081 2.59276 R6 2.56264 -0.00118 0.00000 -0.00869 -0.00870 2.55394 R7 2.06086 0.00005 0.00000 0.00029 0.00029 2.06115 R8 2.72695 0.00188 0.00000 0.00955 0.00953 2.73648 R9 2.05890 0.00002 0.00000 -0.00014 -0.00014 2.05876 R10 2.56236 -0.00135 0.00000 -0.00931 -0.00932 2.55305 R11 2.05807 0.00004 0.00000 0.00044 0.00044 2.05852 R12 2.06104 0.00007 0.00000 0.00020 0.00020 2.06125 R13 2.03514 0.00072 0.00000 0.00321 0.00321 2.03835 R14 5.10511 -0.00390 0.00000 -0.20293 -0.20298 4.90213 R15 2.05637 -0.00120 0.00000 0.00019 0.00019 2.05655 R16 4.58964 -0.00150 0.00000 0.04397 0.04398 4.63362 R17 2.05706 -0.00016 0.00000 -0.00416 -0.00416 2.05290 R18 2.03745 0.00105 0.00000 0.00257 0.00257 2.04002 R19 2.70534 0.00060 0.00000 0.00104 0.00104 2.70639 R20 2.68797 0.00004 0.00000 0.00033 0.00033 2.68830 A1 2.05435 -0.00089 0.00000 -0.00601 -0.00612 2.04823 A2 2.16679 0.00087 0.00000 0.00023 0.00048 2.16727 A3 2.05698 -0.00008 0.00000 0.00435 0.00408 2.06106 A4 2.04923 -0.00045 0.00000 0.00211 0.00210 2.05132 A5 2.15732 0.00147 0.00000 0.00198 0.00193 2.15925 A6 2.07169 -0.00110 0.00000 -0.00420 -0.00414 2.06755 A7 2.13260 0.00039 0.00000 -0.00011 -0.00013 2.13247 A8 2.04098 -0.00062 0.00000 -0.00380 -0.00379 2.03719 A9 2.10838 0.00021 0.00000 0.00380 0.00381 2.11218 A10 2.09875 0.00037 0.00000 0.00013 0.00011 2.09887 A11 2.11841 0.00034 0.00000 0.00442 0.00443 2.12284 A12 2.06598 -0.00071 0.00000 -0.00455 -0.00454 2.06144 A13 2.09707 0.00023 0.00000 0.00156 0.00155 2.09862 A14 2.06703 -0.00067 0.00000 -0.00560 -0.00559 2.06144 A15 2.11905 0.00044 0.00000 0.00405 0.00406 2.12311 A16 2.13054 0.00031 0.00000 0.00261 0.00264 2.13318 A17 2.04237 -0.00052 0.00000 -0.00538 -0.00540 2.03697 A18 2.10892 0.00020 0.00000 0.00296 0.00294 2.11186 A19 2.19349 0.00130 0.00000 0.01800 0.01817 2.21166 A20 1.69757 -0.00170 0.00000 0.01340 0.01265 1.71022 A21 2.05646 0.00026 0.00000 -0.00587 -0.00767 2.04879 A22 1.54042 -0.00768 0.00000 -0.05783 -0.05706 1.48336 A23 2.00904 -0.00077 0.00000 -0.01846 -0.01710 1.99194 A24 1.68026 0.00657 0.00000 0.07581 0.07596 1.75622 A25 1.82897 -0.00301 0.00000 -0.05627 -0.05597 1.77300 A26 2.05257 0.00029 0.00000 0.01876 0.01933 2.07190 A27 2.16818 0.00172 0.00000 -0.00534 -0.01052 2.15766 A28 1.68746 0.00538 0.00000 0.05937 0.05974 1.74720 A29 1.55123 -0.00605 0.00000 -0.07437 -0.07628 1.47495 A30 1.98708 -0.00033 0.00000 0.01866 0.01960 2.00668 A31 1.24147 0.00200 0.00000 0.02617 0.02600 1.26746 A32 1.34912 0.00171 0.00000 0.08884 0.09018 1.43929 A33 2.52300 -0.00127 0.00000 -0.10357 -0.10304 2.41996 A34 1.55198 0.00222 0.00000 -0.01146 -0.01357 1.53842 A35 2.26055 -0.00206 0.00000 0.03585 0.03604 2.29659 A36 2.17939 -0.00057 0.00000 -0.00984 -0.00852 2.17087 D1 -0.02237 0.00029 0.00000 0.01833 0.01841 -0.00395 D2 3.01079 -0.00068 0.00000 0.01679 0.01698 3.02778 D3 -3.05337 0.00134 0.00000 0.03361 0.03392 -3.01944 D4 -0.02020 0.00037 0.00000 0.03207 0.03249 0.01229 D5 0.08113 0.00013 0.00000 -0.01261 -0.01266 0.06848 D6 -3.11607 0.00002 0.00000 -0.00871 -0.00869 -3.12476 D7 3.11923 -0.00078 0.00000 -0.02712 -0.02738 3.09185 D8 -0.07797 -0.00089 0.00000 -0.02323 -0.02341 -0.10138 D9 -1.08823 0.01075 0.00000 0.06590 0.06596 -1.02227 D10 0.53642 0.00019 0.00000 0.00678 0.00678 0.54319 D11 2.30022 0.00688 0.00000 0.10049 0.10004 2.40026 D12 2.16411 0.01185 0.00000 0.08181 0.08218 2.24628 D13 -2.49443 0.00128 0.00000 0.02269 0.02299 -2.47144 D14 -0.73063 0.00798 0.00000 0.11639 0.11626 -0.61437 D15 -0.04810 -0.00051 0.00000 -0.01328 -0.01339 -0.06149 D16 -3.13681 -0.00020 0.00000 -0.01112 -0.01116 3.13522 D17 -3.08675 0.00025 0.00000 -0.01220 -0.01241 -3.09916 D18 0.10772 0.00055 0.00000 -0.01004 -0.01017 0.09755 D19 -0.59409 -0.00009 0.00000 -0.00800 -0.00801 -0.60211 D20 -2.44236 -0.00483 0.00000 -0.05267 -0.05262 -2.49499 D21 1.13251 -0.00931 0.00000 -0.14523 -0.14480 0.98771 D22 2.43776 -0.00103 0.00000 -0.00917 -0.00909 2.42867 D23 0.58949 -0.00577 0.00000 -0.05384 -0.05370 0.53579 D24 -2.11883 -0.01025 0.00000 -0.14641 -0.14588 -2.26470 D25 0.06314 0.00037 0.00000 0.00151 0.00150 0.06464 D26 -3.06954 0.00039 0.00000 0.00102 0.00105 -3.06849 D27 -3.13334 0.00003 0.00000 -0.00096 -0.00107 -3.13440 D28 0.01717 0.00005 0.00000 -0.00145 -0.00151 0.01566 D29 -0.00383 0.00010 0.00000 0.00514 0.00520 0.00137 D30 -3.13714 0.00001 0.00000 0.00249 0.00252 -3.13463 D31 3.12911 0.00009 0.00000 0.00566 0.00567 3.13479 D32 -0.00420 0.00000 0.00000 0.00301 0.00299 -0.00121 D33 -0.06937 -0.00036 0.00000 0.00047 0.00047 -0.06890 D34 3.12992 -0.00023 0.00000 -0.00331 -0.00341 3.12651 D35 3.06369 -0.00028 0.00000 0.00316 0.00320 3.06690 D36 -0.02020 -0.00014 0.00000 -0.00062 -0.00067 -0.02087 D37 -0.57413 -0.00032 0.00000 -0.01143 -0.01137 -0.58551 D38 -2.20161 -0.00163 0.00000 0.03896 0.03813 -2.16348 D39 1.74377 -0.00213 0.00000 0.01257 0.01286 1.75663 D40 1.62074 -0.00014 0.00000 -0.00035 0.00028 1.62101 D41 -0.00674 -0.00145 0.00000 0.05004 0.04978 0.04303 D42 -2.34455 -0.00195 0.00000 0.02365 0.02451 -2.32004 D43 -2.65405 -0.00161 0.00000 -0.02376 -0.02462 -2.67867 D44 2.00165 -0.00293 0.00000 0.02663 0.02489 2.02654 D45 -0.33616 -0.00343 0.00000 0.00023 -0.00038 -0.33654 D46 0.58472 -0.00014 0.00000 0.01275 0.01365 0.59837 D47 1.92758 0.00102 0.00000 0.11233 0.11391 2.04149 D48 -1.97269 0.00102 0.00000 0.11381 0.11520 -1.85750 D49 2.69473 0.00132 0.00000 0.03878 0.03854 2.73327 D50 -2.24560 0.00248 0.00000 0.13835 0.13880 -2.10680 D51 0.13732 0.00248 0.00000 0.13984 0.14008 0.27740 D52 -1.60077 0.00042 0.00000 0.05050 0.04818 -1.55259 D53 -0.25791 0.00158 0.00000 0.15008 0.14844 -0.10947 D54 2.12500 0.00159 0.00000 0.15156 0.14972 2.27472 Item Value Threshold Converged? Maximum Force 0.011846 0.000450 NO RMS Force 0.002952 0.000300 NO Maximum Displacement 0.303994 0.001800 NO RMS Displacement 0.057992 0.001200 NO Predicted change in Energy=-1.069453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374169 1.127403 -0.208131 2 6 0 -3.393185 -0.331974 -0.188976 3 6 0 -2.119247 -1.022516 0.016492 4 6 0 -0.947250 -0.356717 0.114725 5 6 0 -0.926947 1.091124 0.097800 6 6 0 -2.079761 1.786534 -0.014729 7 6 0 -4.496185 1.910603 -0.252113 8 6 0 -4.543255 -1.079196 -0.227146 9 1 0 -2.149618 -2.112654 0.034609 10 1 0 0.003094 -0.882473 0.200311 11 1 0 0.037582 1.591840 0.172534 12 1 0 -2.080168 2.877299 -0.014734 13 1 0 -5.260757 1.899849 -1.012900 14 16 0 -6.089531 0.331280 1.050316 15 1 0 -4.518058 2.790294 0.388216 16 8 0 -6.880487 0.458731 -0.136792 17 8 0 -6.624599 0.198393 2.361724 18 1 0 -4.591375 -1.993268 0.357922 19 1 0 -5.281900 -0.999962 -1.010416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459627 0.000000 3 C 2.499487 1.463551 0.000000 4 C 2.863002 2.464841 1.351486 0.000000 5 C 2.466536 2.861778 2.428098 1.448082 0.000000 6 C 1.465383 2.498704 2.809501 2.427522 1.351014 7 C 1.369034 2.499949 3.784860 4.227321 3.678782 8 C 2.497240 1.372028 2.436880 3.683762 4.230078 9 H 3.472235 2.183408 1.090712 2.129653 3.429739 10 H 3.951244 3.462557 2.134884 1.089449 2.184163 11 H 3.464195 3.949925 3.392804 2.184058 1.089320 12 H 2.184943 3.471859 3.900136 3.429158 2.129086 13 H 2.191698 3.024518 4.412363 4.996996 4.546383 14 S 3.096885 3.040729 4.320267 5.271785 5.304424 15 H 2.104595 3.368538 4.519955 4.767509 3.983416 16 O 3.570221 3.576201 4.988686 5.994290 5.991626 17 O 4.246471 4.150831 5.223881 6.131023 6.195608 18 H 3.397145 2.120060 2.677751 4.002135 4.796786 19 H 2.967960 2.165229 3.325271 4.524256 4.956450 6 7 8 9 10 6 C 0.000000 7 C 2.431223 0.000000 8 C 3.785014 2.990274 0.000000 9 H 3.900126 4.666388 2.620314 0.000000 10 H 3.392363 5.315022 4.570635 2.484949 0.000000 11 H 2.134506 4.564753 5.317729 4.304201 2.474709 12 H 1.090766 2.613042 4.665380 4.990681 4.303733 13 H 3.335854 1.078649 3.163373 5.184268 6.076292 14 S 4.396628 2.594096 2.452004 4.746302 6.270229 15 H 2.667432 1.088281 3.918196 5.456505 5.827979 16 O 4.982462 2.793945 2.799292 5.387255 7.021121 17 O 5.368917 3.780735 3.559000 5.548140 7.054523 18 H 4.553457 3.952393 1.086345 2.465960 4.729466 19 H 4.360005 3.108659 1.079531 3.484444 5.423175 11 12 13 14 15 11 H 0.000000 12 H 2.484420 0.000000 13 H 5.438062 3.473887 0.000000 14 S 6.316726 4.867395 2.721054 0.000000 15 H 4.715577 2.472498 1.818686 2.992433 0.000000 16 O 7.017071 5.376563 2.338356 1.432159 3.360489 17 O 7.149748 5.785840 4.017848 1.422585 3.879459 18 H 5.857867 5.492491 4.181337 2.850860 4.784219 19 H 6.034376 5.125975 2.899889 2.582845 4.111650 16 17 18 19 16 O 0.000000 17 O 2.525042 0.000000 18 H 3.390733 3.598973 0.000000 19 H 2.333770 3.822333 1.826426 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 0.828084 0.774190 -0.334206 2 6 0 0.783208 -0.681370 -0.433414 3 6 0 1.981397 -1.423595 -0.039170 4 6 0 3.121537 -0.802794 0.336598 5 6 0 3.167060 0.641062 0.437333 6 6 0 2.069495 1.377602 0.157871 7 6 0 -0.251363 1.592246 -0.533787 8 6 0 -0.348456 -1.388432 -0.752567 9 1 0 1.931278 -2.510671 -0.112693 10 1 0 4.028474 -1.362078 0.563677 11 1 0 4.105841 1.105347 0.736912 12 1 0 2.085897 2.464903 0.243176 13 1 0 -0.852109 1.660890 -1.427026 14 16 0 -2.093165 -0.029678 0.306724 15 1 0 -0.384735 2.422564 0.156967 16 8 0 -2.634112 0.208980 -0.997690 17 8 0 -2.876816 -0.242612 1.474757 18 1 0 -0.524361 -2.341285 -0.261368 19 1 0 -0.917988 -1.229217 -1.655712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1387359 0.5894876 0.5380897 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 330.7478691869 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999250 0.038043 -0.004716 -0.005385 Ang= 4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.344325882033E-01 A.U. after 18 cycles NFock= 17 Conv=0.37D-08 -V/T= 1.0010 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 -0.000813233 -0.000043130 -0.005076331 2 6 -0.001392775 -0.001772367 -0.006308420 3 6 -0.001278384 -0.000168095 0.007090879 4 6 0.001470624 0.000289493 0.000141934 5 6 0.001605085 -0.000552674 0.000439060 6 6 -0.001810760 0.000450657 0.007922586 7 6 0.007572070 0.005310357 0.005150768 8 6 0.008011607 -0.003772319 0.002758366 9 1 -0.000270376 -0.000067584 -0.000054258 10 1 0.000239779 0.000352109 -0.000008223 11 1 0.000261253 -0.000348914 -0.000099617 12 1 -0.000265169 0.000061996 -0.000339477 13 1 -0.006539357 -0.010915957 0.006462988 14 16 -0.003499549 0.003164842 -0.008954739 15 1 0.000688583 0.006449047 -0.009225198 16 8 -0.004415259 0.000250468 0.000905167 17 8 0.006303316 -0.000960122 0.002656462 18 1 0.000737544 -0.004864774 -0.007993410 19 1 -0.006605000 0.007136966 0.004531460 ------------------------------------------------------------------- Cartesian Forces: Max 0.010915957 RMS 0.004389351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009679899 RMS 0.002420113 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07112 -0.00281 0.00241 0.00543 0.01050 Eigenvalues --- 0.01148 0.01241 0.01435 0.01700 0.01793 Eigenvalues --- 0.02177 0.02351 0.02434 0.02708 0.02732 Eigenvalues --- 0.03007 0.03796 0.04088 0.04285 0.04596 Eigenvalues --- 0.04959 0.05471 0.05665 0.07872 0.08691 Eigenvalues --- 0.10773 0.10838 0.10918 0.11066 0.11615 Eigenvalues --- 0.14846 0.15174 0.15615 0.24025 0.24299 Eigenvalues --- 0.24487 0.25491 0.25812 0.26416 0.26458 Eigenvalues --- 0.27672 0.28104 0.35321 0.36251 0.46577 Eigenvalues --- 0.47026 0.49450 0.52031 0.53572 0.53648 Eigenvalues --- 0.68870 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 -0.61279 -0.50607 -0.18650 -0.17705 0.17010 A31 D21 A34 A32 A35 1 0.16543 0.15980 0.14105 0.13677 -0.13106 RFO step: Lambda0=2.100072095D-04 Lambda=-1.97344929D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06857558 RMS(Int)= 0.00348717 Iteration 2 RMS(Cart)= 0.00354822 RMS(Int)= 0.00071142 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00071140 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75830 0.00203 0.00000 0.00861 0.00829 2.76659 R2 2.76917 0.00068 0.00000 0.00028 0.00027 2.76944 R3 2.58710 0.00056 0.00000 0.00409 0.00381 2.59091 R4 2.76571 0.00096 0.00000 -0.00032 -0.00030 2.76541 R5 2.59276 -0.00053 0.00000 -0.00861 -0.00867 2.58409 R6 2.55394 0.00181 0.00000 0.00577 0.00578 2.55972 R7 2.06115 0.00007 0.00000 -0.00013 -0.00013 2.06102 R8 2.73648 0.00000 0.00000 -0.00137 -0.00137 2.73511 R9 2.05876 0.00004 0.00000 -0.00038 -0.00038 2.05838 R10 2.55305 0.00208 0.00000 0.00675 0.00673 2.55978 R11 2.05852 0.00006 0.00000 -0.00002 -0.00002 2.05850 R12 2.06125 0.00006 0.00000 -0.00030 -0.00030 2.06095 R13 2.03835 0.00019 0.00000 0.00152 0.00152 2.03987 R14 4.90213 -0.00247 0.00000 -0.19696 -0.19662 4.70551 R15 2.05655 -0.00023 0.00000 -0.00025 -0.00025 2.05631 R16 4.63362 0.00021 0.00000 0.04651 0.04655 4.68016 R17 2.05290 -0.00024 0.00000 -0.00011 -0.00011 2.05279 R18 2.04002 0.00176 0.00000 0.00679 0.00679 2.04681 R19 2.70639 0.00171 0.00000 0.00226 0.00226 2.70865 R20 2.68830 0.00017 0.00000 0.00003 0.00003 2.68832 A1 2.04823 -0.00012 0.00000 -0.00175 -0.00168 2.04655 A2 2.16727 0.00078 0.00000 0.00029 0.00001 2.16728 A3 2.06106 -0.00077 0.00000 -0.00025 -0.00016 2.06090 A4 2.05132 -0.00034 0.00000 0.00097 0.00089 2.05221 A5 2.15925 0.00079 0.00000 -0.00637 -0.00640 2.15285 A6 2.06755 -0.00054 0.00000 0.00435 0.00440 2.07195 A7 2.13247 0.00033 0.00000 -0.00032 -0.00033 2.13214 A8 2.03719 -0.00045 0.00000 0.00100 0.00100 2.03820 A9 2.11218 0.00012 0.00000 -0.00059 -0.00059 2.11159 A10 2.09887 -0.00006 0.00000 -0.00006 -0.00008 2.09879 A11 2.12284 0.00046 0.00000 0.00024 0.00025 2.12309 A12 2.06144 -0.00041 0.00000 -0.00016 -0.00016 2.06129 A13 2.09862 -0.00007 0.00000 0.00080 0.00075 2.09937 A14 2.06144 -0.00040 0.00000 -0.00058 -0.00056 2.06088 A15 2.12311 0.00047 0.00000 -0.00020 -0.00018 2.12293 A16 2.13318 0.00023 0.00000 0.00055 0.00049 2.13367 A17 2.03697 -0.00045 0.00000 0.00056 0.00059 2.03755 A18 2.11186 0.00021 0.00000 -0.00088 -0.00085 2.11101 A19 2.21166 0.00043 0.00000 -0.00236 -0.00290 2.20876 A20 1.71022 -0.00170 0.00000 0.00526 0.00493 1.71515 A21 2.04879 0.00061 0.00000 0.00352 0.00215 2.05094 A22 1.48336 -0.00569 0.00000 -0.05782 -0.05756 1.42580 A23 1.99194 -0.00038 0.00000 -0.00729 -0.00575 1.98620 A24 1.75622 0.00537 0.00000 0.08007 0.07958 1.83580 A25 1.77300 -0.00226 0.00000 -0.05354 -0.05274 1.72026 A26 2.07190 -0.00020 0.00000 0.00369 0.00401 2.07591 A27 2.15766 0.00171 0.00000 0.02666 0.02518 2.18284 A28 1.74720 0.00479 0.00000 0.05815 0.05853 1.80573 A29 1.47495 -0.00432 0.00000 -0.03245 -0.03191 1.44304 A30 2.00668 -0.00084 0.00000 -0.01999 -0.01948 1.98720 A31 1.26746 0.00178 0.00000 0.02341 0.02265 1.29012 A32 1.43929 0.00211 0.00000 0.11380 0.11473 1.55403 A33 2.41996 -0.00172 0.00000 -0.11824 -0.11685 2.30312 A34 1.53842 0.00204 0.00000 0.00896 0.00733 1.54575 A35 2.29659 -0.00173 0.00000 0.02086 0.01738 2.31397 A36 2.17087 -0.00055 0.00000 -0.00613 -0.00363 2.16723 D1 -0.00395 0.00025 0.00000 0.01879 0.01892 0.01496 D2 3.02778 -0.00069 0.00000 0.00776 0.00785 3.03563 D3 -3.01944 0.00130 0.00000 0.03501 0.03522 -2.98422 D4 0.01229 0.00036 0.00000 0.02399 0.02416 0.03645 D5 0.06848 0.00004 0.00000 -0.01463 -0.01468 0.05380 D6 -3.12476 0.00002 0.00000 -0.00945 -0.00945 -3.13420 D7 3.09185 -0.00083 0.00000 -0.02979 -0.02994 3.06191 D8 -0.10138 -0.00085 0.00000 -0.02461 -0.02471 -0.12609 D9 -1.02227 0.00866 0.00000 0.09178 0.09171 -0.93056 D10 0.54319 0.00032 0.00000 0.02281 0.02299 0.56618 D11 2.40026 0.00577 0.00000 0.12022 0.12017 2.52043 D12 2.24628 0.00968 0.00000 0.10821 0.10824 2.35453 D13 -2.47144 0.00133 0.00000 0.03925 0.03952 -2.43192 D14 -0.61437 0.00679 0.00000 0.13665 0.13670 -0.47768 D15 -0.06149 -0.00040 0.00000 -0.01227 -0.01240 -0.07389 D16 3.13522 -0.00030 0.00000 -0.01403 -0.01410 3.12112 D17 -3.09916 0.00041 0.00000 -0.00116 -0.00117 -3.10033 D18 0.09755 0.00051 0.00000 -0.00291 -0.00287 0.09467 D19 -0.60211 -0.00028 0.00000 -0.01515 -0.01422 -0.61632 D20 -2.49499 -0.00452 0.00000 -0.05229 -0.05212 -2.54711 D21 0.98771 -0.00670 0.00000 -0.08476 -0.08497 0.90274 D22 2.42867 -0.00122 0.00000 -0.02648 -0.02561 2.40306 D23 0.53579 -0.00546 0.00000 -0.06362 -0.06352 0.47227 D24 -2.26470 -0.00764 0.00000 -0.09610 -0.09637 -2.36107 D25 0.06464 0.00024 0.00000 0.00010 0.00013 0.06477 D26 -3.06849 0.00018 0.00000 -0.00283 -0.00279 -3.07127 D27 -3.13440 0.00012 0.00000 0.00198 0.00196 -3.13245 D28 0.01566 0.00005 0.00000 -0.00095 -0.00096 0.01470 D29 0.00137 0.00008 0.00000 0.00503 0.00509 0.00646 D30 -3.13463 -0.00002 0.00000 0.00145 0.00146 -3.13316 D31 3.13479 0.00015 0.00000 0.00787 0.00791 -3.14049 D32 -0.00121 0.00004 0.00000 0.00429 0.00428 0.00307 D33 -0.06890 -0.00022 0.00000 0.00249 0.00247 -0.06643 D34 3.12651 -0.00018 0.00000 -0.00295 -0.00301 3.12350 D35 3.06690 -0.00012 0.00000 0.00620 0.00623 3.07313 D36 -0.02087 -0.00008 0.00000 0.00076 0.00074 -0.02014 D37 -0.58551 -0.00033 0.00000 -0.02418 -0.02406 -0.60956 D38 -2.16348 -0.00158 0.00000 0.00524 0.00436 -2.15913 D39 1.75663 -0.00205 0.00000 -0.03870 -0.03700 1.71963 D40 1.62101 -0.00050 0.00000 -0.03294 -0.03246 1.58855 D41 0.04303 -0.00176 0.00000 -0.00352 -0.00405 0.03899 D42 -2.32004 -0.00223 0.00000 -0.04746 -0.04540 -2.36544 D43 -2.67867 -0.00191 0.00000 -0.05106 -0.05217 -2.73084 D44 2.02654 -0.00316 0.00000 -0.02165 -0.02375 2.00278 D45 -0.33654 -0.00364 0.00000 -0.06558 -0.06511 -0.40165 D46 0.59837 0.00045 0.00000 0.02877 0.02939 0.62776 D47 2.04149 0.00204 0.00000 0.14540 0.14683 2.18832 D48 -1.85750 0.00217 0.00000 0.16541 0.16659 -1.69091 D49 2.73327 0.00117 0.00000 0.03517 0.03481 2.76808 D50 -2.10680 0.00276 0.00000 0.15181 0.15226 -1.95454 D51 0.27740 0.00289 0.00000 0.17181 0.17201 0.44941 D52 -1.55259 -0.00046 0.00000 0.00850 0.00737 -1.54522 D53 -0.10947 0.00113 0.00000 0.12513 0.12481 0.01534 D54 2.27472 0.00126 0.00000 0.14513 0.14457 2.41929 Item Value Threshold Converged? Maximum Force 0.009680 0.000450 NO RMS Force 0.002420 0.000300 NO Maximum Displacement 0.378093 0.001800 NO RMS Displacement 0.068820 0.001200 NO Predicted change in Energy=-9.944803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.388301 1.116539 -0.219311 2 6 0 -3.394619 -0.347457 -0.223102 3 6 0 -2.122516 -1.031167 0.013136 4 6 0 -0.955301 -0.356836 0.146107 5 6 0 -0.944144 1.090449 0.136639 6 6 0 -2.101329 1.781645 0.002284 7 6 0 -4.518842 1.891665 -0.248122 8 6 0 -4.537813 -1.094079 -0.297660 9 1 0 -2.145808 -2.121471 0.027121 10 1 0 -0.004511 -0.876565 0.257209 11 1 0 0.015139 1.596484 0.238124 12 1 0 -2.107497 2.872202 0.010550 13 1 0 -5.322779 1.829554 -0.965789 14 16 0 -6.025306 0.375538 1.029484 15 1 0 -4.505059 2.821800 0.316442 16 8 0 -6.937592 0.389944 -0.075970 17 8 0 -6.424521 0.360623 2.394840 18 1 0 -4.581901 -2.042108 0.230846 19 1 0 -5.313118 -0.972169 -1.044117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464014 0.000000 3 C 2.503773 1.463391 0.000000 4 C 2.867726 2.467119 1.354546 0.000000 5 C 2.470078 2.863881 2.430034 1.447359 0.000000 6 C 1.465526 2.501294 2.812912 2.430466 1.354577 7 C 1.371048 2.505628 3.788611 4.232020 3.683538 8 C 2.492860 1.367442 2.436024 3.684407 4.227912 9 H 3.476956 2.183865 1.090643 2.131995 3.431097 10 H 3.955954 3.464605 2.137620 1.089249 2.183253 11 H 3.467420 3.951973 3.394810 2.183044 1.089309 12 H 2.185326 3.475267 3.903398 3.431125 2.131650 13 H 2.192676 3.001460 4.402693 5.009140 4.575377 14 S 3.010376 3.002034 4.271246 5.198238 5.208308 15 H 2.107627 3.401231 4.540248 4.767968 3.963586 16 O 3.625735 3.621888 5.021201 6.032811 6.037991 17 O 4.077232 4.066363 5.110463 5.956838 5.972156 18 H 3.406519 2.118384 2.667954 3.999944 4.801570 19 H 2.957689 2.178295 3.361726 4.559149 4.973581 6 7 8 9 10 6 C 0.000000 7 C 2.432936 0.000000 8 C 3.781033 2.986215 0.000000 9 H 3.903449 4.670365 2.623491 0.000000 10 H 3.395248 5.319553 4.572311 2.487547 0.000000 11 H 2.137602 4.569524 5.315597 4.305509 2.473200 12 H 1.090606 2.615903 4.661847 4.993848 4.305420 13 H 3.364105 1.079453 3.100032 5.166199 6.091205 14 S 4.293003 2.490051 2.476635 4.721259 6.197914 15 H 2.637903 1.088151 3.963874 5.485043 5.825490 16 O 5.033130 2.852219 2.830267 5.411010 7.055684 17 O 5.141363 3.600132 3.595188 5.484001 6.878709 18 H 4.563613 3.963327 1.086288 2.445884 4.723525 19 H 4.358214 3.076691 1.083124 3.535576 5.466617 11 12 13 14 15 11 H 0.000000 12 H 2.486932 0.000000 13 H 5.476961 3.518294 0.000000 14 S 6.213206 4.756132 2.566871 0.000000 15 H 4.683986 2.417522 1.815857 2.967116 0.000000 16 O 7.063630 5.431290 2.339204 1.433355 3.461954 17 O 6.902753 5.534399 3.829546 1.422600 3.749862 18 H 5.862780 5.506510 4.119540 2.926816 4.865268 19 H 6.052474 5.115420 2.802834 2.573586 4.110751 16 17 18 19 16 O 0.000000 17 O 2.523689 0.000000 18 H 3.399750 3.721724 0.000000 19 H 2.330574 3.852009 1.817960 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 0.784935 0.737156 -0.418302 2 6 0 0.779340 -0.726832 -0.424995 3 6 0 1.984022 -1.411201 0.046061 4 6 0 3.105270 -0.737377 0.397571 5 6 0 3.118116 0.709914 0.392134 6 6 0 2.007078 1.401615 0.042813 7 6 0 -0.319834 1.512654 -0.658847 8 6 0 -0.329339 -1.473023 -0.714697 9 1 0 1.958432 -2.501515 0.054079 10 1 0 4.018013 -1.257522 0.685343 11 1 0 4.041088 1.215542 0.673308 12 1 0 1.999541 2.492163 0.051091 13 1 0 -0.974018 1.451630 -1.515315 14 16 0 -2.040303 -0.004525 0.309917 15 1 0 -0.412693 2.442119 -0.100684 16 8 0 -2.727761 0.011457 -0.947721 17 8 0 -2.689828 -0.020929 1.575475 18 1 0 -0.472367 -2.421661 -0.205138 19 1 0 -0.949962 -1.350001 -1.593816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1039585 0.6032377 0.5532616 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 331.4965039958 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998926 0.045367 -0.007820 -0.005259 Ang= 5.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.250653652880E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0007 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 -0.000760194 -0.000423694 -0.003221631 2 6 -0.000248219 0.003141219 -0.004504723 3 6 0.002012130 0.001538257 0.005723556 4 6 -0.002003955 -0.001579891 -0.000202748 5 6 -0.002133118 0.001678405 0.000084141 6 6 0.001631063 -0.002083887 0.005900684 7 6 0.007517897 0.001490630 0.003949928 8 6 0.003214978 -0.003656252 0.002377473 9 1 -0.000175897 0.000024718 -0.000053262 10 1 0.000096332 0.000213236 0.000057710 11 1 0.000086287 -0.000206935 0.000004353 12 1 -0.000083565 -0.000030806 -0.000317719 13 1 -0.003675180 -0.007267591 0.003807850 14 16 -0.004174466 0.000358232 -0.007089906 15 1 -0.000855548 0.004414224 -0.007515118 16 8 -0.003545599 0.000163880 0.000875559 17 8 0.006449022 -0.000098278 0.002448215 18 1 0.000347079 -0.004081597 -0.007181235 19 1 -0.003699048 0.006406128 0.004856874 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517897 RMS 0.003436619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006430485 RMS 0.001879100 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07099 -0.00216 0.00159 0.00596 0.01089 Eigenvalues --- 0.01158 0.01247 0.01613 0.01738 0.01831 Eigenvalues --- 0.02149 0.02359 0.02381 0.02708 0.02732 Eigenvalues --- 0.03009 0.03805 0.04084 0.04287 0.04560 Eigenvalues --- 0.04854 0.05477 0.05613 0.07868 0.08703 Eigenvalues --- 0.10660 0.10823 0.10917 0.11062 0.11536 Eigenvalues --- 0.14825 0.15170 0.15596 0.24101 0.24320 Eigenvalues --- 0.24487 0.25497 0.25812 0.26415 0.26463 Eigenvalues --- 0.27673 0.28104 0.35219 0.36243 0.46579 Eigenvalues --- 0.47026 0.49455 0.52018 0.53566 0.53646 Eigenvalues --- 0.68981 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 -0.61114 -0.50072 -0.19184 -0.18281 0.17265 A31 D21 A32 A35 D13 1 0.16911 0.16336 0.13505 -0.13395 -0.13118 RFO step: Lambda0=1.082420179D-04 Lambda=-1.51068187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.08654349 RMS(Int)= 0.00840497 Iteration 2 RMS(Cart)= 0.00751520 RMS(Int)= 0.00113047 Iteration 3 RMS(Cart)= 0.00008702 RMS(Int)= 0.00112667 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00112667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76659 -0.00135 0.00000 -0.00761 -0.00831 2.75828 R2 2.76944 0.00011 0.00000 0.00805 0.00795 2.77739 R3 2.59091 -0.00153 0.00000 -0.00910 -0.00968 2.58122 R4 2.76541 0.00070 0.00000 0.00950 0.00948 2.77489 R5 2.58409 0.00136 0.00000 0.00710 0.00706 2.59115 R6 2.55972 -0.00232 0.00000 -0.00990 -0.00979 2.54993 R7 2.06102 -0.00002 0.00000 0.00028 0.00028 2.06130 R8 2.73511 0.00007 0.00000 0.00870 0.00882 2.74393 R9 2.05838 -0.00001 0.00000 0.00001 0.00001 2.05840 R10 2.55978 -0.00244 0.00000 -0.01041 -0.01039 2.54939 R11 2.05850 -0.00002 0.00000 0.00060 0.00060 2.05910 R12 2.06095 -0.00003 0.00000 0.00026 0.00026 2.06121 R13 2.03987 0.00062 0.00000 0.00526 0.00526 2.04513 R14 4.70551 -0.00109 0.00000 -0.14876 -0.14824 4.55727 R15 2.05631 -0.00014 0.00000 0.00310 0.00310 2.05941 R16 4.68016 -0.00124 0.00000 0.00556 0.00574 4.68590 R17 2.05279 0.00005 0.00000 -0.00059 -0.00059 2.05219 R18 2.04681 0.00002 0.00000 0.00123 0.00123 2.04803 R19 2.70865 0.00158 0.00000 0.00240 0.00240 2.71105 R20 2.68832 0.00054 0.00000 0.00010 0.00010 2.68843 A1 2.04655 -0.00012 0.00000 -0.00023 0.00014 2.04669 A2 2.16728 0.00035 0.00000 -0.00995 -0.01111 2.15616 A3 2.06090 -0.00030 0.00000 0.00921 0.00995 2.07086 A4 2.05221 -0.00043 0.00000 0.00047 0.00043 2.05264 A5 2.15285 0.00117 0.00000 0.00509 0.00439 2.15724 A6 2.07195 -0.00081 0.00000 -0.00673 -0.00604 2.06591 A7 2.13214 0.00025 0.00000 -0.00073 -0.00086 2.13128 A8 2.03820 -0.00032 0.00000 -0.00258 -0.00253 2.03567 A9 2.11159 0.00007 0.00000 0.00368 0.00372 2.11531 A10 2.09879 -0.00002 0.00000 0.00005 0.00009 2.09888 A11 2.12309 0.00026 0.00000 0.00438 0.00436 2.12745 A12 2.06129 -0.00023 0.00000 -0.00441 -0.00443 2.05685 A13 2.09937 0.00002 0.00000 0.00119 0.00112 2.10050 A14 2.06088 -0.00024 0.00000 -0.00494 -0.00491 2.05597 A15 2.12293 0.00022 0.00000 0.00375 0.00378 2.12671 A16 2.13367 0.00030 0.00000 -0.00009 -0.00035 2.13332 A17 2.03755 -0.00029 0.00000 -0.00299 -0.00288 2.03468 A18 2.11101 -0.00001 0.00000 0.00333 0.00346 2.11447 A19 2.20876 0.00025 0.00000 0.02439 0.02417 2.23293 A20 1.71515 -0.00115 0.00000 -0.01331 -0.01402 1.70113 A21 2.05094 0.00042 0.00000 0.00334 0.00335 2.05429 A22 1.42580 -0.00314 0.00000 0.01855 0.01925 1.44505 A23 1.98620 -0.00034 0.00000 -0.04265 -0.04347 1.94273 A24 1.83580 0.00336 0.00000 0.05011 0.04996 1.88576 A25 1.72026 -0.00213 0.00000 -0.06089 -0.06041 1.65985 A26 2.07591 0.00021 0.00000 0.01184 0.01266 2.08857 A27 2.18284 0.00054 0.00000 -0.00858 -0.01258 2.17025 A28 1.80573 0.00407 0.00000 0.09448 0.09460 1.90033 A29 1.44304 -0.00308 0.00000 -0.06669 -0.06798 1.37506 A30 1.98720 -0.00034 0.00000 0.00792 0.01003 1.99723 A31 1.29012 0.00086 0.00000 0.01800 0.01650 1.30661 A32 1.55403 0.00170 0.00000 0.13278 0.13393 1.68796 A33 2.30312 -0.00173 0.00000 -0.14566 -0.14431 2.15881 A34 1.54575 0.00120 0.00000 0.01077 0.00949 1.55524 A35 2.31397 -0.00105 0.00000 0.01537 0.00906 2.32303 A36 2.16723 0.00007 0.00000 0.01191 0.01524 2.18247 D1 0.01496 0.00000 0.00000 0.00879 0.00907 0.02403 D2 3.03563 -0.00077 0.00000 -0.00312 -0.00273 3.03290 D3 -2.98422 0.00062 0.00000 0.01614 0.01647 -2.96776 D4 0.03645 -0.00014 0.00000 0.00423 0.00467 0.04112 D5 0.05380 0.00003 0.00000 -0.01360 -0.01375 0.04006 D6 -3.13420 0.00000 0.00000 -0.00760 -0.00762 3.14137 D7 3.06191 -0.00051 0.00000 -0.02204 -0.02250 3.03941 D8 -0.12609 -0.00053 0.00000 -0.01605 -0.01637 -0.14246 D9 -0.93056 0.00552 0.00000 0.03534 0.03565 -0.89491 D10 0.56618 0.00078 0.00000 0.05096 0.05148 0.61766 D11 2.52043 0.00421 0.00000 0.10334 0.10335 2.62378 D12 2.35453 0.00613 0.00000 0.04348 0.04392 2.39845 D13 -2.43192 0.00140 0.00000 0.05909 0.05974 -2.37217 D14 -0.47768 0.00483 0.00000 0.11147 0.11162 -0.36605 D15 -0.07389 -0.00005 0.00000 0.00002 -0.00020 -0.07409 D16 3.12112 -0.00015 0.00000 -0.00788 -0.00794 3.11317 D17 -3.10033 0.00055 0.00000 0.01055 0.01024 -3.09010 D18 0.09467 0.00044 0.00000 0.00264 0.00249 0.09717 D19 -0.61632 -0.00048 0.00000 -0.02924 -0.02896 -0.64529 D20 -2.54711 -0.00407 0.00000 -0.10763 -0.10767 -2.65478 D21 0.90274 -0.00568 0.00000 -0.15438 -0.15362 0.74912 D22 2.40306 -0.00123 0.00000 -0.04079 -0.04041 2.36265 D23 0.47227 -0.00482 0.00000 -0.11919 -0.11912 0.35315 D24 -2.36107 -0.00643 0.00000 -0.16594 -0.16507 -2.52614 D25 0.06477 0.00007 0.00000 -0.00499 -0.00497 0.05980 D26 -3.07127 -0.00003 0.00000 -0.00987 -0.00981 -3.08108 D27 -3.13245 0.00017 0.00000 0.00305 0.00292 -3.12952 D28 0.01470 0.00007 0.00000 -0.00184 -0.00191 0.01278 D29 0.00646 -0.00003 0.00000 0.00049 0.00061 0.00707 D30 -3.13316 -0.00004 0.00000 -0.00074 -0.00072 -3.13388 D31 -3.14049 0.00007 0.00000 0.00523 0.00528 -3.13521 D32 0.00307 0.00006 0.00000 0.00401 0.00395 0.00702 D33 -0.06643 -0.00002 0.00000 0.00900 0.00895 -0.05747 D34 3.12350 0.00001 0.00000 0.00293 0.00272 3.12622 D35 3.07313 -0.00001 0.00000 0.01026 0.01033 3.08345 D36 -0.02014 0.00002 0.00000 0.00419 0.00409 -0.01605 D37 -0.60956 -0.00092 0.00000 -0.05315 -0.05397 -0.66354 D38 -2.15913 -0.00167 0.00000 -0.02592 -0.02712 -2.18625 D39 1.71963 -0.00237 0.00000 -0.08018 -0.07766 1.64197 D40 1.58855 -0.00082 0.00000 -0.02606 -0.02722 1.56133 D41 0.03899 -0.00156 0.00000 0.00116 -0.00037 0.03862 D42 -2.36544 -0.00226 0.00000 -0.05310 -0.05091 -2.41635 D43 -2.73084 -0.00205 0.00000 -0.06825 -0.06896 -2.79980 D44 2.00278 -0.00280 0.00000 -0.04103 -0.04211 1.96067 D45 -0.40165 -0.00350 0.00000 -0.09529 -0.09265 -0.49430 D46 0.62776 0.00014 0.00000 0.04379 0.04488 0.67265 D47 2.18832 0.00155 0.00000 0.17851 0.18077 2.36909 D48 -1.69091 0.00225 0.00000 0.22781 0.22958 -1.46132 D49 2.76808 0.00091 0.00000 0.06478 0.06458 2.83267 D50 -1.95454 0.00232 0.00000 0.19950 0.20047 -1.75407 D51 0.44941 0.00302 0.00000 0.24880 0.24928 0.69870 D52 -1.54522 -0.00023 0.00000 0.05558 0.05298 -1.49225 D53 0.01534 0.00118 0.00000 0.19030 0.18886 0.20420 D54 2.41929 0.00189 0.00000 0.23960 0.23767 2.65696 Item Value Threshold Converged? Maximum Force 0.006430 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 0.556808 0.001800 NO RMS Displacement 0.090520 0.001200 NO Predicted change in Energy=-9.388349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.403632 1.109388 -0.240043 2 6 0 -3.404530 -0.350070 -0.261548 3 6 0 -2.134902 -1.035432 0.011486 4 6 0 -0.980126 -0.361143 0.192076 5 6 0 -0.973324 1.090866 0.193898 6 6 0 -2.121629 1.778121 0.023356 7 6 0 -4.540502 1.865446 -0.280675 8 6 0 -4.542788 -1.106652 -0.371494 9 1 0 -2.159491 -2.125924 0.018474 10 1 0 -0.030838 -0.874620 0.339302 11 1 0 -0.017492 1.594382 0.335827 12 1 0 -2.133766 2.868716 0.036668 13 1 0 -5.358995 1.798870 -0.985564 14 16 0 -5.941240 0.395341 1.020311 15 1 0 -4.520718 2.836979 0.212655 16 8 0 -6.995587 0.270944 0.055416 17 8 0 -6.129871 0.523246 2.424591 18 1 0 -4.567783 -2.105137 0.054820 19 1 0 -5.358601 -0.888730 -1.050848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459617 0.000000 3 C 2.504635 1.468409 0.000000 4 C 2.867503 2.466503 1.349365 0.000000 5 C 2.468814 2.862602 2.429749 1.452026 0.000000 6 C 1.469733 2.501241 2.813610 2.430627 1.349077 7 C 1.365924 2.489841 3.779863 4.225810 3.681026 8 C 2.495153 1.371180 2.439193 3.683200 4.229637 9 H 3.475912 2.186822 1.090792 2.129670 3.433003 10 H 3.955713 3.466695 2.135511 1.089257 2.184618 11 H 3.468831 3.950921 3.391835 2.184355 1.089627 12 H 2.187319 3.473379 3.904230 3.433224 2.128872 13 H 2.203322 2.993672 4.407057 5.022647 4.596358 14 S 2.921952 2.938315 4.189636 5.086344 5.083984 15 H 2.106511 3.409990 4.552819 4.771185 3.953893 16 O 3.700328 3.658116 5.033370 6.050123 6.079400 17 O 3.856969 3.924984 4.920603 5.682089 5.646959 18 H 3.431525 2.129203 2.658018 3.991446 4.811851 19 H 2.910633 2.175211 3.397398 4.581949 4.969793 6 7 8 9 10 6 C 0.000000 7 C 2.439469 0.000000 8 C 3.786798 2.973486 0.000000 9 H 3.904232 4.657224 2.621277 0.000000 10 H 3.392383 5.313135 4.573485 2.489952 0.000000 11 H 2.135132 4.572873 5.317348 4.304597 2.469040 12 H 1.090743 2.626716 4.666212 4.994740 4.304237 13 H 3.391001 1.082234 3.079827 5.162259 6.106723 14 S 4.182753 2.411605 2.479671 4.654253 6.083536 15 H 2.629191 1.089790 3.986721 5.499410 5.826751 16 O 5.101772 2.946665 2.845391 5.397608 7.064038 17 O 4.838041 3.412631 3.604648 5.345224 6.595502 18 H 4.589592 3.984825 1.085975 2.408656 4.709456 19 H 4.329434 2.974548 1.083773 3.592827 5.506158 11 12 13 14 15 11 H 0.000000 12 H 2.488380 0.000000 13 H 5.506318 3.548469 0.000000 14 S 6.082516 4.645643 2.516433 0.000000 15 H 4.673143 2.393642 1.793351 2.937990 0.000000 16 O 7.108019 5.512357 2.469136 1.434624 3.568506 17 O 6.547628 5.212701 3.721642 1.422654 3.582651 18 H 5.871163 5.537507 4.116999 3.011801 4.944860 19 H 6.051129 5.069581 2.688392 2.505595 4.022362 16 17 18 19 16 O 0.000000 17 O 2.534977 0.000000 18 H 3.397057 3.868376 0.000000 19 H 2.290936 3.829779 1.824156 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 0.742488 0.690492 -0.519975 2 6 0 0.754620 -0.765756 -0.421602 3 6 0 1.958113 -1.400483 0.130624 4 6 0 3.056886 -0.689914 0.460133 5 6 0 3.054168 0.757468 0.344138 6 6 0 1.951430 1.404772 -0.085948 7 6 0 -0.372951 1.416930 -0.826296 8 6 0 -0.340181 -1.552377 -0.672145 9 1 0 1.939481 -2.487245 0.222426 10 1 0 3.967033 -1.170052 0.817317 11 1 0 3.965354 1.290598 0.613955 12 1 0 1.930267 2.492479 -0.164466 13 1 0 -1.049897 1.277397 -1.659067 14 16 0 -1.976825 0.025836 0.317505 15 1 0 -0.448865 2.424799 -0.418770 16 8 0 -2.838301 -0.196931 -0.807831 17 8 0 -2.417327 0.260965 1.649652 18 1 0 -0.435689 -2.514125 -0.176906 19 1 0 -1.020893 -1.406288 -1.502719 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0588689 0.6257312 0.5743751 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7118395214 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998683 0.049991 -0.011407 -0.001559 Ang= 5.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.167767579548E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005225820 -0.002220559 -0.001866232 2 6 -0.001088111 -0.005703617 -0.002302303 3 6 -0.003750437 -0.000024812 0.002462230 4 6 0.002162328 0.002759247 0.000586100 5 6 0.002571509 -0.003121875 0.000494137 6 6 -0.005163133 0.000202079 0.003353005 7 6 -0.000466212 0.007312231 0.002101525 8 6 0.007466143 0.004239391 0.002009341 9 1 -0.000123916 0.000043640 -0.000101923 10 1 0.000082972 0.000146445 0.000128094 11 1 0.000049886 -0.000151158 0.000038500 12 1 -0.000164483 -0.000024398 -0.000167788 13 1 -0.001436652 -0.007719092 0.002711400 14 16 -0.005853723 -0.001105926 -0.003957156 15 1 -0.000962292 0.002936349 -0.004926681 16 8 -0.001487848 0.001634935 0.002016925 17 8 0.005672600 0.000478977 0.000987810 18 1 -0.000720261 -0.001518224 -0.005953347 19 1 -0.002014190 0.001836365 0.002386365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007719092 RMS 0.003094285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005154395 RMS 0.001548280 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07066 -0.00225 0.00223 0.00632 0.01151 Eigenvalues --- 0.01212 0.01283 0.01582 0.01746 0.01848 Eigenvalues --- 0.02168 0.02340 0.02374 0.02708 0.02731 Eigenvalues --- 0.03010 0.03815 0.04066 0.04306 0.04509 Eigenvalues --- 0.04728 0.05526 0.05581 0.07859 0.08734 Eigenvalues --- 0.10559 0.10807 0.10916 0.11062 0.11469 Eigenvalues --- 0.14810 0.15166 0.15586 0.24153 0.24355 Eigenvalues --- 0.24486 0.25500 0.25818 0.26413 0.26467 Eigenvalues --- 0.27673 0.28105 0.35225 0.36237 0.46523 Eigenvalues --- 0.47030 0.49456 0.52013 0.53563 0.53645 Eigenvalues --- 0.68953 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 0.60691 0.49611 0.19415 0.18649 -0.18088 A31 D21 A33 D13 A35 1 -0.17263 -0.17260 0.13710 0.13698 0.13391 RFO step: Lambda0=9.935267148D-05 Lambda=-1.08457778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.08039412 RMS(Int)= 0.00625343 Iteration 2 RMS(Cart)= 0.00601500 RMS(Int)= 0.00097695 Iteration 3 RMS(Cart)= 0.00005694 RMS(Int)= 0.00097498 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00097498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75828 0.00036 0.00000 -0.00142 -0.00190 2.75638 R2 2.77739 -0.00227 0.00000 -0.01326 -0.01339 2.76400 R3 2.58122 0.00415 0.00000 0.02380 0.02290 2.60412 R4 2.77489 -0.00136 0.00000 -0.00921 -0.00917 2.76572 R5 2.59115 -0.00438 0.00000 -0.01896 -0.01837 2.57278 R6 2.54993 0.00255 0.00000 0.01022 0.01036 2.56029 R7 2.06130 -0.00004 0.00000 -0.00045 -0.00045 2.06085 R8 2.74393 -0.00182 0.00000 -0.00905 -0.00895 2.73499 R9 2.05840 0.00002 0.00000 -0.00011 -0.00011 2.05829 R10 2.54939 0.00304 0.00000 0.01224 0.01220 2.56158 R11 2.05910 -0.00002 0.00000 -0.00029 -0.00029 2.05881 R12 2.06121 -0.00002 0.00000 -0.00036 -0.00036 2.06085 R13 2.04513 -0.00020 0.00000 -0.00011 -0.00011 2.04501 R14 4.55727 -0.00161 0.00000 -0.19740 -0.19650 4.36077 R15 2.05941 0.00037 0.00000 -0.00069 -0.00069 2.05872 R16 4.68590 0.00105 0.00000 0.07713 0.07670 4.76260 R17 2.05219 -0.00092 0.00000 -0.00277 -0.00277 2.04942 R18 2.04803 0.00039 0.00000 0.00117 0.00117 2.04920 R19 2.71105 -0.00040 0.00000 -0.00457 -0.00457 2.70648 R20 2.68843 0.00027 0.00000 -0.00132 -0.00132 2.68710 A1 2.04669 0.00049 0.00000 0.00456 0.00514 2.05183 A2 2.15616 0.00020 0.00000 -0.00768 -0.00907 2.14709 A3 2.07086 -0.00076 0.00000 0.00224 0.00301 2.07386 A4 2.05264 -0.00004 0.00000 0.00090 0.00052 2.05317 A5 2.15724 -0.00018 0.00000 -0.01978 -0.01972 2.13752 A6 2.06591 0.00018 0.00000 0.01928 0.01959 2.08550 A7 2.13128 0.00012 0.00000 -0.00180 -0.00183 2.12945 A8 2.03567 -0.00020 0.00000 0.00362 0.00362 2.03929 A9 2.11531 0.00009 0.00000 -0.00151 -0.00152 2.11379 A10 2.09888 -0.00027 0.00000 -0.00004 0.00003 2.09891 A11 2.12745 0.00032 0.00000 -0.00280 -0.00284 2.12461 A12 2.05685 -0.00005 0.00000 0.00284 0.00280 2.05966 A13 2.10050 -0.00027 0.00000 -0.00005 -0.00018 2.10032 A14 2.05597 -0.00003 0.00000 0.00320 0.00326 2.05924 A15 2.12671 0.00030 0.00000 -0.00315 -0.00309 2.12363 A16 2.13332 -0.00002 0.00000 -0.00285 -0.00319 2.13013 A17 2.03468 -0.00019 0.00000 0.00564 0.00578 2.04046 A18 2.11447 0.00021 0.00000 -0.00241 -0.00226 2.11221 A19 2.23293 -0.00094 0.00000 -0.02625 -0.02701 2.20592 A20 1.70113 -0.00152 0.00000 0.00240 0.00216 1.70329 A21 2.05429 0.00078 0.00000 0.00234 0.00276 2.05705 A22 1.44505 -0.00200 0.00000 -0.00563 -0.00487 1.44019 A23 1.94273 0.00067 0.00000 0.01400 0.01374 1.95647 A24 1.88576 0.00211 0.00000 0.02963 0.02886 1.91462 A25 1.65985 0.00004 0.00000 -0.04983 -0.04951 1.61034 A26 2.08857 -0.00063 0.00000 0.00631 0.00583 2.09441 A27 2.17025 0.00142 0.00000 0.03923 0.04010 2.21035 A28 1.90033 0.00195 0.00000 0.02484 0.02592 1.92625 A29 1.37506 -0.00131 0.00000 0.02366 0.02392 1.39898 A30 1.99723 -0.00087 0.00000 -0.04262 -0.04299 1.95425 A31 1.30661 0.00015 0.00000 0.00329 0.00117 1.30778 A32 1.68796 0.00007 0.00000 0.11093 0.11078 1.79874 A33 2.15881 -0.00070 0.00000 -0.13056 -0.13002 2.02878 A34 1.55524 0.00153 0.00000 0.02255 0.02288 1.57812 A35 2.32303 -0.00121 0.00000 -0.00509 -0.01177 2.31126 A36 2.18247 0.00036 0.00000 0.02538 0.02779 2.21026 D1 0.02403 0.00001 0.00000 0.01548 0.01601 0.04004 D2 3.03290 -0.00040 0.00000 0.02058 0.02109 3.05399 D3 -2.96776 0.00064 0.00000 0.02213 0.02270 -2.94505 D4 0.04112 0.00023 0.00000 0.02723 0.02778 0.06891 D5 0.04006 -0.00002 0.00000 -0.02076 -0.02107 0.01899 D6 3.14137 0.00008 0.00000 -0.01021 -0.01028 3.13109 D7 3.03941 -0.00054 0.00000 -0.02797 -0.02856 3.01085 D8 -0.14246 -0.00044 0.00000 -0.01743 -0.01777 -0.16023 D9 -0.89491 0.00462 0.00000 0.05739 0.05773 -0.83718 D10 0.61766 0.00083 0.00000 0.04984 0.05092 0.66858 D11 2.62378 0.00268 0.00000 0.08768 0.08808 2.71186 D12 2.39845 0.00515 0.00000 0.06396 0.06435 2.46279 D13 -2.37217 0.00136 0.00000 0.05640 0.05754 -2.31464 D14 -0.36605 0.00322 0.00000 0.09425 0.09470 -0.27135 D15 -0.07409 0.00003 0.00000 -0.00002 -0.00036 -0.07445 D16 3.11317 -0.00010 0.00000 -0.00741 -0.00754 3.10563 D17 -3.09010 0.00045 0.00000 -0.00187 -0.00226 -3.09235 D18 0.09717 0.00032 0.00000 -0.00926 -0.00944 0.08773 D19 -0.64529 -0.00078 0.00000 -0.03442 -0.03244 -0.67772 D20 -2.65478 -0.00294 0.00000 -0.03328 -0.03272 -2.68750 D21 0.74912 -0.00238 0.00000 -0.04077 -0.04091 0.70820 D22 2.36265 -0.00122 0.00000 -0.03062 -0.02869 2.33395 D23 0.35315 -0.00337 0.00000 -0.02948 -0.02897 0.32418 D24 -2.52614 -0.00282 0.00000 -0.03696 -0.03717 -2.56331 D25 0.05980 -0.00008 0.00000 -0.01154 -0.01150 0.04830 D26 -3.08108 -0.00011 0.00000 -0.01210 -0.01196 -3.09304 D27 -3.12952 0.00005 0.00000 -0.00369 -0.00388 -3.13341 D28 0.01278 0.00002 0.00000 -0.00424 -0.00434 0.00844 D29 0.00707 0.00005 0.00000 0.00669 0.00688 0.01394 D30 -3.13388 -0.00001 0.00000 0.00383 0.00386 -3.13002 D31 -3.13521 0.00009 0.00000 0.00722 0.00732 -3.12790 D32 0.00702 0.00002 0.00000 0.00436 0.00430 0.01133 D33 -0.05747 0.00000 0.00000 0.00995 0.00989 -0.04758 D34 3.12622 -0.00009 0.00000 -0.00125 -0.00152 3.12470 D35 3.08345 0.00008 0.00000 0.01293 0.01302 3.09647 D36 -0.01605 -0.00002 0.00000 0.00173 0.00161 -0.01443 D37 -0.66354 -0.00009 0.00000 -0.04685 -0.04692 -0.71046 D38 -2.18625 -0.00169 0.00000 -0.04016 -0.04031 -2.22656 D39 1.64197 -0.00164 0.00000 -0.08198 -0.07903 1.56294 D40 1.56133 -0.00108 0.00000 -0.07390 -0.07469 1.48665 D41 0.03862 -0.00268 0.00000 -0.06720 -0.06807 -0.02945 D42 -2.41635 -0.00263 0.00000 -0.10902 -0.10679 -2.52314 D43 -2.79980 -0.00101 0.00000 -0.06131 -0.06198 -2.86179 D44 1.96067 -0.00260 0.00000 -0.05462 -0.05537 1.90530 D45 -0.49430 -0.00255 0.00000 -0.09644 -0.09409 -0.58839 D46 0.67265 0.00173 0.00000 0.06166 0.06275 0.73540 D47 2.36909 0.00138 0.00000 0.17036 0.17129 2.54038 D48 -1.46132 0.00289 0.00000 0.24224 0.24235 -1.21897 D49 2.83267 0.00171 0.00000 0.05353 0.05404 2.88671 D50 -1.75407 0.00135 0.00000 0.16223 0.16258 -1.59149 D51 0.69870 0.00287 0.00000 0.23411 0.23364 0.93234 D52 -1.49225 0.00026 0.00000 0.01335 0.01414 -1.47811 D53 0.20420 -0.00010 0.00000 0.12205 0.12268 0.32687 D54 2.65696 0.00142 0.00000 0.19393 0.19374 2.85070 Item Value Threshold Converged? Maximum Force 0.005154 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.531202 0.001800 NO RMS Displacement 0.083889 0.001200 NO Predicted change in Energy=-6.010950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415762 1.091846 -0.249637 2 6 0 -3.404101 -0.366011 -0.295174 3 6 0 -2.142707 -1.044579 0.005525 4 6 0 -0.995859 -0.360349 0.233965 5 6 0 -0.999917 1.086896 0.244904 6 6 0 -2.153235 1.769920 0.042903 7 6 0 -4.575497 1.835118 -0.289077 8 6 0 -4.538137 -1.101267 -0.459282 9 1 0 -2.157050 -2.135032 0.001686 10 1 0 -0.050425 -0.870582 0.413338 11 1 0 -0.054889 1.599464 0.421388 12 1 0 -2.171921 2.860102 0.064374 13 1 0 -5.394208 1.711034 -0.985797 14 16 0 -5.873497 0.444334 1.017077 15 1 0 -4.555161 2.833809 0.145722 16 8 0 -7.035373 0.231161 0.207250 17 8 0 -5.848770 0.692773 2.416942 18 1 0 -4.585034 -2.117134 -0.082487 19 1 0 -5.364276 -0.876911 -1.124910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458614 0.000000 3 C 2.500018 1.463554 0.000000 4 C 2.863332 2.465694 1.354849 0.000000 5 C 2.465948 2.860546 2.430320 1.447292 0.000000 6 C 1.462648 2.498231 2.814767 2.431886 1.355532 7 C 1.378040 2.493426 3.781259 4.231720 3.691849 8 C 2.472533 1.361459 2.440767 3.684736 4.219352 9 H 3.472788 2.184651 1.090553 2.133498 3.432044 10 H 3.951728 3.464639 2.138745 1.089201 2.182115 11 H 3.464595 3.948895 3.394538 2.182068 1.089473 12 H 2.184599 3.472081 3.905234 3.432665 2.133177 13 H 2.199903 2.958310 4.375887 5.012376 4.605862 14 S 2.839771 2.911456 4.142330 5.005210 4.976034 15 H 2.118720 3.429019 4.569627 4.783206 3.962487 16 O 3.748481 3.714186 5.060275 6.068469 6.095935 17 O 3.631726 3.801711 4.750604 5.424500 5.327707 18 H 3.419458 2.122798 2.668911 4.008567 4.819342 19 H 2.904964 2.189011 3.418261 4.603960 4.978007 6 7 8 9 10 6 C 0.000000 7 C 2.445775 0.000000 8 C 3.766120 2.941551 0.000000 9 H 3.905171 4.657845 2.636425 0.000000 10 H 3.395774 5.318879 4.577580 2.491216 0.000000 11 H 2.139010 4.582161 5.307451 4.306006 2.470063 12 H 1.090554 2.636797 4.643882 4.995549 4.305871 13 H 3.400823 1.082175 2.986488 5.123137 6.097404 14 S 4.067744 2.307622 2.520259 4.636392 6.000139 15 H 2.629007 1.089425 3.981350 5.519154 5.838388 16 O 5.121529 2.978255 2.907889 5.425786 7.074306 17 O 4.522531 3.201361 3.634419 5.240109 6.330822 18 H 4.586781 3.957660 1.084509 2.429509 4.728891 19 H 4.322070 2.945486 1.084391 3.624692 5.532022 11 12 13 14 15 11 H 0.000000 12 H 2.489678 0.000000 13 H 5.522766 3.578596 0.000000 14 S 5.961994 4.521641 2.417799 0.000000 15 H 4.674618 2.384772 1.801377 2.864762 0.000000 16 O 7.116549 5.530362 2.511336 1.432208 3.595694 17 O 6.194626 4.873511 3.580798 1.421954 3.378743 18 H 5.881259 5.533314 4.015670 3.070879 4.956290 19 H 6.059131 5.056757 2.591853 2.567704 4.004824 16 17 18 19 16 O 0.000000 17 O 2.550264 0.000000 18 H 3.406259 3.967336 0.000000 19 H 2.407288 3.904274 1.797782 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 0.695736 0.614386 -0.607272 2 6 0 0.748425 -0.827960 -0.396521 3 6 0 1.953342 -1.379772 0.224503 4 6 0 3.026965 -0.607890 0.519708 5 6 0 2.988027 0.818629 0.278497 6 6 0 1.872219 1.396971 -0.229401 7 6 0 -0.456073 1.278860 -0.968942 8 6 0 -0.322623 -1.638666 -0.618291 9 1 0 1.964783 -2.454783 0.407604 10 1 0 3.938116 -1.030774 0.940813 11 1 0 3.875934 1.402252 0.519238 12 1 0 1.825197 2.472932 -0.400881 13 1 0 -1.137903 0.997454 -1.760790 14 16 0 -1.929597 0.059709 0.322382 15 1 0 -0.534565 2.335816 -0.716888 16 8 0 -2.927528 -0.346274 -0.621298 17 8 0 -2.154692 0.539399 1.641921 18 1 0 -0.411215 -2.578379 -0.084202 19 1 0 -1.025134 -1.572206 -1.441678 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0357599 0.6485124 0.5922529 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 334.0110356353 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998511 0.053252 -0.011415 -0.003247 Ang= 6.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.121738675136E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0004 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 0.000621200 0.003209441 -0.002032085 2 6 0.004075286 0.004071327 -0.002200858 3 6 0.001848487 0.000873890 0.003210988 4 6 -0.002101814 -0.001229977 -0.000331144 5 6 -0.001950006 0.001289283 -0.000089799 6 6 0.000973701 -0.001727291 0.003194028 7 6 0.004393241 0.000065502 0.001309386 8 6 -0.004557973 -0.003426471 0.002813970 9 1 -0.000058611 0.000098283 -0.000125259 10 1 -0.000011881 0.000062053 0.000006600 11 1 -0.000047618 -0.000084439 -0.000019841 12 1 -0.000010481 -0.000097675 -0.000171833 13 1 -0.000242694 -0.003543028 -0.001170695 14 16 -0.003604382 -0.005139367 -0.002524282 15 1 -0.001631589 0.001461036 -0.003388714 16 8 -0.000806299 0.002043536 0.001734476 17 8 0.003826430 0.000289699 0.000713355 18 1 0.000022973 -0.002646142 -0.004353822 19 1 -0.000737970 0.004430340 0.003425529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005139367 RMS 0.002337675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005352449 RMS 0.001265885 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07032 -0.00015 0.00008 0.00669 0.01150 Eigenvalues --- 0.01230 0.01377 0.01642 0.01820 0.02068 Eigenvalues --- 0.02156 0.02295 0.02436 0.02708 0.02732 Eigenvalues --- 0.03010 0.03848 0.04090 0.04299 0.04484 Eigenvalues --- 0.04691 0.05542 0.05600 0.07851 0.08753 Eigenvalues --- 0.10574 0.10800 0.10916 0.11064 0.11450 Eigenvalues --- 0.14807 0.15168 0.15591 0.24155 0.24417 Eigenvalues --- 0.24488 0.25536 0.25825 0.26412 0.26471 Eigenvalues --- 0.27672 0.28106 0.35400 0.36241 0.46441 Eigenvalues --- 0.47031 0.49456 0.52019 0.53560 0.53664 Eigenvalues --- 0.68930 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 0.60338 0.49502 0.19711 0.19006 -0.18143 A31 D21 A33 D13 D10 1 -0.17494 -0.17401 0.14886 0.14107 0.13402 RFO step: Lambda0=2.626408719D-05 Lambda=-9.99109666D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.09450768 RMS(Int)= 0.00534633 Iteration 2 RMS(Cart)= 0.00582662 RMS(Int)= 0.00091301 Iteration 3 RMS(Cart)= 0.00002318 RMS(Int)= 0.00091263 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 -0.00048 0.00000 0.00673 0.00592 2.76230 R2 2.76400 -0.00069 0.00000 0.00223 0.00225 2.76625 R3 2.60412 -0.00208 0.00000 -0.01764 -0.01751 2.58661 R4 2.76572 0.00022 0.00000 0.00482 0.00470 2.77041 R5 2.57278 0.00535 0.00000 0.01165 0.01075 2.58353 R6 2.56029 -0.00234 0.00000 -0.00175 -0.00178 2.55851 R7 2.06085 -0.00010 0.00000 -0.00076 -0.00076 2.06009 R8 2.73499 0.00027 0.00000 0.00785 0.00797 2.74295 R9 2.05829 -0.00004 0.00000 0.00016 0.00016 2.05846 R10 2.56158 -0.00214 0.00000 -0.00157 -0.00143 2.56016 R11 2.05881 -0.00008 0.00000 -0.00018 -0.00018 2.05862 R12 2.06085 -0.00010 0.00000 -0.00049 -0.00049 2.06036 R13 2.04501 0.00134 0.00000 0.00956 0.00956 2.05457 R14 4.36077 0.00205 0.00000 0.09214 0.09148 4.45226 R15 2.05872 -0.00004 0.00000 0.00259 0.00259 2.06130 R16 4.76260 -0.00257 0.00000 -0.19057 -0.18907 4.57353 R17 2.04942 0.00097 0.00000 0.01157 0.01157 2.06100 R18 2.04920 -0.00062 0.00000 0.00454 0.00454 2.05375 R19 2.70648 -0.00063 0.00000 -0.00438 -0.00438 2.70210 R20 2.68710 0.00082 0.00000 0.00065 0.00065 2.68775 A1 2.05183 -0.00014 0.00000 0.00306 0.00271 2.05454 A2 2.14709 -0.00051 0.00000 -0.03143 -0.03198 2.11512 A3 2.07386 0.00059 0.00000 0.02748 0.02833 2.10219 A4 2.05317 0.00002 0.00000 0.00184 0.00235 2.05551 A5 2.13752 -0.00010 0.00000 -0.01484 -0.01619 2.12134 A6 2.08550 0.00002 0.00000 0.01167 0.01240 2.09789 A7 2.12945 -0.00030 0.00000 -0.00505 -0.00542 2.12403 A8 2.03929 0.00005 0.00000 0.00270 0.00283 2.04212 A9 2.11379 0.00025 0.00000 0.00287 0.00302 2.11681 A10 2.09891 0.00018 0.00000 0.00365 0.00351 2.10243 A11 2.12461 -0.00004 0.00000 -0.00005 0.00000 2.12461 A12 2.05966 -0.00014 0.00000 -0.00360 -0.00355 2.05611 A13 2.10032 0.00027 0.00000 0.00298 0.00302 2.10334 A14 2.05924 -0.00019 0.00000 -0.00312 -0.00314 2.05610 A15 2.12363 -0.00008 0.00000 0.00014 0.00012 2.12374 A16 2.13013 -0.00003 0.00000 -0.00501 -0.00509 2.12504 A17 2.04046 -0.00003 0.00000 0.00182 0.00186 2.04231 A18 2.11221 0.00006 0.00000 0.00312 0.00315 2.11537 A19 2.20592 0.00001 0.00000 0.01731 0.01857 2.22449 A20 1.70329 -0.00003 0.00000 -0.05715 -0.05772 1.64556 A21 2.05705 -0.00028 0.00000 0.01282 0.01274 2.06979 A22 1.44019 -0.00012 0.00000 0.04399 0.04307 1.48325 A23 1.95647 0.00011 0.00000 -0.03483 -0.03569 1.92078 A24 1.91462 0.00064 0.00000 0.03327 0.03537 1.95000 A25 1.61034 -0.00070 0.00000 0.00121 -0.00044 1.60990 A26 2.09441 0.00065 0.00000 -0.00334 -0.00553 2.08887 A27 2.21035 -0.00102 0.00000 -0.00028 -0.00121 2.20915 A28 1.92625 0.00201 0.00000 0.10429 0.10396 2.03021 A29 1.39898 -0.00186 0.00000 -0.02975 -0.02832 1.37066 A30 1.95425 0.00046 0.00000 -0.01310 -0.01275 1.94149 A31 1.30778 0.00011 0.00000 -0.00743 -0.01039 1.29740 A32 1.79874 -0.00007 0.00000 0.01519 0.01516 1.81390 A33 2.02878 -0.00069 0.00000 -0.03243 -0.03556 1.99323 A34 1.57812 0.00057 0.00000 0.09054 0.09045 1.66857 A35 2.31126 -0.00029 0.00000 -0.08960 -0.08967 2.22159 A36 2.21026 0.00030 0.00000 0.02071 0.02243 2.23269 D1 0.04004 -0.00054 0.00000 -0.02851 -0.02925 0.01079 D2 3.05399 -0.00111 0.00000 -0.03957 -0.04070 3.01329 D3 -2.94505 -0.00020 0.00000 -0.02446 -0.02522 -2.97027 D4 0.06891 -0.00077 0.00000 -0.03552 -0.03667 0.03223 D5 0.01899 0.00041 0.00000 0.01339 0.01400 0.03298 D6 3.13109 0.00020 0.00000 0.01090 0.01120 -3.14089 D7 3.01085 -0.00002 0.00000 0.00416 0.00444 3.01529 D8 -0.16023 -0.00023 0.00000 0.00167 0.00165 -0.15859 D9 -0.83718 0.00093 0.00000 0.04530 0.04492 -0.79225 D10 0.66858 0.00076 0.00000 0.05985 0.05688 0.72546 D11 2.71186 0.00140 0.00000 0.06755 0.06643 2.77829 D12 2.46279 0.00133 0.00000 0.05156 0.05143 2.51422 D13 -2.31464 0.00117 0.00000 0.06611 0.06338 -2.25126 D14 -0.27135 0.00181 0.00000 0.07381 0.07293 -0.19842 D15 -0.07445 0.00033 0.00000 0.02632 0.02659 -0.04786 D16 3.10563 0.00007 0.00000 0.01088 0.01085 3.11648 D17 -3.09235 0.00089 0.00000 0.03903 0.04004 -3.05231 D18 0.08773 0.00063 0.00000 0.02359 0.02430 0.11203 D19 -0.67772 -0.00050 0.00000 -0.06100 -0.06186 -0.73958 D20 -2.68750 -0.00265 0.00000 -0.18557 -0.18512 -2.87262 D21 0.70820 -0.00324 0.00000 -0.09726 -0.09748 0.61072 D22 2.33395 -0.00108 0.00000 -0.07299 -0.07436 2.25960 D23 0.32418 -0.00323 0.00000 -0.19756 -0.19763 0.12655 D24 -2.56331 -0.00382 0.00000 -0.10925 -0.10998 -2.67329 D25 0.04830 0.00006 0.00000 -0.00688 -0.00674 0.04156 D26 -3.09304 -0.00013 0.00000 -0.01600 -0.01614 -3.10918 D27 -3.13341 0.00033 0.00000 0.00919 0.00966 -3.12375 D28 0.00844 0.00014 0.00000 0.00007 0.00026 0.00870 D29 0.01394 -0.00022 0.00000 -0.00990 -0.01016 0.00378 D30 -3.13002 -0.00012 0.00000 -0.00907 -0.00926 -3.13929 D31 -3.12790 -0.00004 0.00000 -0.00111 -0.00112 -3.12902 D32 0.01133 0.00007 0.00000 -0.00028 -0.00022 0.01110 D33 -0.04758 -0.00003 0.00000 0.00627 0.00612 -0.04146 D34 3.12470 0.00019 0.00000 0.00889 0.00906 3.13375 D35 3.09647 -0.00014 0.00000 0.00541 0.00519 3.10166 D36 -0.01443 0.00008 0.00000 0.00803 0.00812 -0.00631 D37 -0.71046 -0.00173 0.00000 -0.08338 -0.08472 -0.79518 D38 -2.22656 -0.00239 0.00000 -0.17364 -0.17434 -2.40089 D39 1.56294 -0.00206 0.00000 -0.18864 -0.18837 1.37458 D40 1.48665 -0.00173 0.00000 -0.05907 -0.06051 1.42613 D41 -0.02945 -0.00238 0.00000 -0.14933 -0.15012 -0.17958 D42 -2.52314 -0.00205 0.00000 -0.16432 -0.16416 -2.68730 D43 -2.86179 -0.00165 0.00000 -0.08155 -0.08228 -2.94406 D44 1.90530 -0.00231 0.00000 -0.17181 -0.17189 1.73341 D45 -0.58839 -0.00198 0.00000 -0.18681 -0.18592 -0.77431 D46 0.73540 0.00004 0.00000 0.06760 0.06725 0.80265 D47 2.54038 -0.00020 0.00000 0.05887 0.05866 2.59905 D48 -1.21897 0.00090 0.00000 0.12515 0.12335 -1.09563 D49 2.88671 0.00101 0.00000 0.09481 0.09601 2.98272 D50 -1.59149 0.00078 0.00000 0.08608 0.08742 -1.50407 D51 0.93234 0.00187 0.00000 0.15236 0.15211 1.08445 D52 -1.47811 0.00079 0.00000 0.06572 0.06579 -1.41232 D53 0.32687 0.00056 0.00000 0.05699 0.05720 0.38408 D54 2.85070 0.00165 0.00000 0.12327 0.12189 2.97259 Item Value Threshold Converged? Maximum Force 0.005352 0.000450 NO RMS Force 0.001266 0.000300 NO Maximum Displacement 0.587086 0.001800 NO RMS Displacement 0.095762 0.001200 NO Predicted change in Energy=-7.137747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417017 1.111008 -0.286079 2 6 0 -3.418546 -0.350506 -0.312027 3 6 0 -2.168359 -1.040912 0.019103 4 6 0 -1.029030 -0.360146 0.286593 5 6 0 -1.025725 1.091266 0.303051 6 6 0 -2.163016 1.784568 0.055419 7 6 0 -4.581779 1.822922 -0.386339 8 6 0 -4.574787 -1.061746 -0.474312 9 1 0 -2.189898 -2.130849 0.019446 10 1 0 -0.092775 -0.872910 0.503499 11 1 0 -0.084658 1.594852 0.521077 12 1 0 -2.174940 2.874670 0.072041 13 1 0 -5.398111 1.660037 -1.085729 14 16 0 -5.789425 0.386010 1.037657 15 1 0 -4.596528 2.852922 -0.027577 16 8 0 -7.053803 0.238801 0.386307 17 8 0 -5.538098 0.591055 2.422476 18 1 0 -4.590805 -2.127060 -0.241224 19 1 0 -5.428519 -0.779392 -1.084673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461745 0.000000 3 C 2.506599 1.466040 0.000000 4 C 2.862643 2.463377 1.353907 0.000000 5 C 2.462872 2.860528 2.435655 1.451508 0.000000 6 C 1.463838 2.503979 2.825718 2.437039 1.354777 7 C 1.368774 2.466256 3.767030 4.223818 3.695415 8 C 2.469155 1.367147 2.456580 3.693726 4.223220 9 H 3.479770 2.188394 1.090150 2.134098 3.437696 10 H 3.950942 3.463920 2.137969 1.089288 2.183704 11 H 3.462690 3.948834 3.397210 2.183767 1.089377 12 H 2.186666 3.477906 3.915945 3.438485 2.134149 13 H 2.205812 2.925675 4.352824 5.005324 4.622766 14 S 2.811800 2.825804 4.023142 4.876700 4.871331 15 H 2.119513 3.424983 4.589131 4.811398 3.995420 16 O 3.799876 3.748339 5.063602 6.055293 6.088624 17 O 3.479311 3.585602 4.449119 5.079220 5.010357 18 H 3.444543 2.129635 2.667533 4.010838 4.833596 19 H 2.873587 2.195659 3.451863 4.627272 4.980937 6 7 8 9 10 6 C 0.000000 7 C 2.459071 0.000000 8 C 3.768124 2.886018 0.000000 9 H 3.915674 4.638756 2.659788 0.000000 10 H 3.398361 5.311353 4.591318 2.492918 0.000000 11 H 2.138317 4.593420 5.311268 4.308656 2.467838 12 H 1.090295 2.666301 4.642536 5.005818 4.308819 13 H 3.432719 1.087233 2.908574 5.087716 6.089996 14 S 4.008939 2.356032 2.420206 4.508650 5.858499 15 H 2.658994 1.090793 3.940137 5.534623 5.869213 16 O 5.139910 3.036005 2.928756 5.422859 7.050216 17 O 4.291691 3.212706 3.471470 4.939003 5.956274 18 H 4.613349 3.952657 1.090633 2.415019 4.728612 19 H 4.305486 2.824301 1.086795 3.678883 5.567872 11 12 13 14 15 11 H 0.000000 12 H 2.491755 0.000000 13 H 5.551473 3.633812 0.000000 14 S 5.854273 4.493367 2.506998 0.000000 15 H 4.716008 2.423734 1.784712 2.939963 0.000000 16 O 7.101128 5.554266 2.632132 1.429888 3.611527 17 O 5.861990 4.695772 3.670125 1.422298 3.464875 18 H 5.893988 5.563438 3.963211 3.063943 4.984567 19 H 6.064018 5.027518 2.439619 2.447999 3.873418 16 17 18 19 16 O 0.000000 17 O 2.562699 0.000000 18 H 3.472385 3.921837 0.000000 19 H 2.417033 3.766992 1.797048 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 0.684555 0.655313 -0.639093 2 6 0 0.694011 -0.798163 -0.484121 3 6 0 1.873936 -1.411704 0.132824 4 6 0 2.949069 -0.675093 0.499645 5 6 0 2.943002 0.767254 0.336933 6 6 0 1.860333 1.396620 -0.179927 7 6 0 -0.450030 1.320299 -1.018637 8 6 0 -0.415323 -1.552703 -0.747061 9 1 0 1.857572 -2.493776 0.264274 10 1 0 3.837904 -1.134089 0.930741 11 1 0 3.831799 1.317065 0.644325 12 1 0 1.840859 2.480068 -0.300359 13 1 0 -1.136561 1.053437 -1.818347 14 16 0 -1.873172 0.036416 0.351472 15 1 0 -0.529478 2.385459 -0.797384 16 8 0 -3.009519 -0.220355 -0.477601 17 8 0 -1.858922 0.413876 1.722695 18 1 0 -0.465445 -2.582023 -0.390034 19 1 0 -1.155688 -1.367906 -1.520905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0087453 0.6701149 0.6187300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3591122714 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 -0.028782 -0.011864 0.008547 Ang= -3.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745369958941E-02 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0002 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 0.004154391 -0.004268254 0.000463318 2 6 0.003275182 0.000606816 -0.002023381 3 6 -0.001267993 0.002256049 0.000794371 4 6 -0.001549730 0.001401764 0.000347862 5 6 -0.001749647 -0.001165732 -0.000549181 6 6 -0.000587576 -0.002093112 0.001421247 7 6 -0.002110008 0.008643235 -0.001201267 8 6 0.002482997 -0.004969219 -0.001242021 9 1 -0.000126292 0.000218728 -0.000374377 10 1 -0.000017279 0.000136284 -0.000105279 11 1 -0.000047587 -0.000126857 0.000034450 12 1 -0.000272372 -0.000198057 0.000142082 13 1 0.001169659 -0.005732701 0.003050846 14 16 -0.003563611 0.001144477 -0.000489789 15 1 -0.001193141 0.000030080 -0.001613599 16 8 -0.000942853 0.001427731 0.001795438 17 8 0.002499458 -0.000877661 -0.000399713 18 1 -0.001809838 0.002043567 -0.000381485 19 1 0.001656241 0.001522863 0.000330476 ------------------------------------------------------------------- Cartesian Forces: Max 0.008643235 RMS 0.002198355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484075 RMS 0.001079058 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07001 0.00005 0.00257 0.00754 0.01152 Eigenvalues --- 0.01237 0.01565 0.01643 0.01856 0.02088 Eigenvalues --- 0.02215 0.02270 0.02618 0.02708 0.02732 Eigenvalues --- 0.03012 0.03992 0.04066 0.04297 0.04461 Eigenvalues --- 0.04683 0.05613 0.05660 0.07847 0.08744 Eigenvalues --- 0.10506 0.10778 0.10916 0.11064 0.11381 Eigenvalues --- 0.14783 0.15169 0.15575 0.24154 0.24447 Eigenvalues --- 0.24486 0.25525 0.25917 0.26409 0.26471 Eigenvalues --- 0.27672 0.28106 0.35289 0.36269 0.46356 Eigenvalues --- 0.47032 0.49456 0.52009 0.53562 0.53671 Eigenvalues --- 0.69016 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 0.59539 0.49783 0.19865 0.19286 -0.18817 D21 A31 A33 D13 D10 1 -0.18119 -0.17856 0.14655 0.14225 0.13646 RFO step: Lambda0=6.799316997D-05 Lambda=-4.94408523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08635101 RMS(Int)= 0.01095810 Iteration 2 RMS(Cart)= 0.01085619 RMS(Int)= 0.00130201 Iteration 3 RMS(Cart)= 0.00017169 RMS(Int)= 0.00129035 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00129035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76230 -0.00187 0.00000 -0.01549 -0.01671 2.74559 R2 2.76625 -0.00262 0.00000 -0.00027 -0.00032 2.76593 R3 2.58661 0.00348 0.00000 0.00845 0.00778 2.59439 R4 2.77041 -0.00315 0.00000 -0.00074 -0.00080 2.76961 R5 2.58353 0.00015 0.00000 0.00528 0.00483 2.58836 R6 2.55851 -0.00165 0.00000 -0.01119 -0.01113 2.54738 R7 2.06009 -0.00022 0.00000 -0.00024 -0.00024 2.05985 R8 2.74295 -0.00234 0.00000 0.00365 0.00378 2.74673 R9 2.05846 -0.00010 0.00000 0.00080 0.00080 2.05925 R10 2.56016 -0.00216 0.00000 -0.01264 -0.01257 2.54758 R11 2.05862 -0.00009 0.00000 0.00042 0.00042 2.05904 R12 2.06036 -0.00019 0.00000 -0.00005 -0.00005 2.06031 R13 2.05457 -0.00198 0.00000 -0.00375 -0.00375 2.05083 R14 4.45226 -0.00080 0.00000 -0.07548 -0.07483 4.37743 R15 2.06130 -0.00049 0.00000 -0.00966 -0.00966 2.05164 R16 4.57353 0.00257 0.00000 -0.02921 -0.02853 4.54499 R17 2.06100 -0.00205 0.00000 -0.01257 -0.01257 2.04843 R18 2.05375 -0.00109 0.00000 -0.00459 -0.00459 2.04916 R19 2.70210 -0.00013 0.00000 -0.00690 -0.00690 2.69520 R20 2.68775 -0.00007 0.00000 -0.00099 -0.00099 2.68677 A1 2.05454 0.00014 0.00000 0.00513 0.00540 2.05994 A2 2.11512 0.00079 0.00000 -0.00540 -0.00672 2.10839 A3 2.10219 -0.00099 0.00000 0.00197 0.00298 2.10517 A4 2.05551 -0.00006 0.00000 0.00051 0.00070 2.05622 A5 2.12134 -0.00012 0.00000 -0.01186 -0.01291 2.10842 A6 2.09789 0.00013 0.00000 0.00968 0.01045 2.10835 A7 2.12403 0.00003 0.00000 -0.00298 -0.00325 2.12079 A8 2.04212 -0.00024 0.00000 -0.00320 -0.00308 2.03904 A9 2.11681 0.00021 0.00000 0.00634 0.00646 2.12327 A10 2.10243 0.00001 0.00000 0.00221 0.00214 2.10457 A11 2.12461 0.00010 0.00000 0.00295 0.00299 2.12760 A12 2.05611 -0.00011 0.00000 -0.00515 -0.00512 2.05099 A13 2.10334 -0.00006 0.00000 0.00061 0.00055 2.10390 A14 2.05610 -0.00007 0.00000 -0.00466 -0.00464 2.05146 A15 2.12374 0.00013 0.00000 0.00404 0.00407 2.12781 A16 2.12504 -0.00005 0.00000 -0.00437 -0.00465 2.12040 A17 2.04231 -0.00021 0.00000 -0.00194 -0.00185 2.04046 A18 2.11537 0.00027 0.00000 0.00675 0.00683 2.12220 A19 2.22449 -0.00127 0.00000 -0.06235 -0.06419 2.16030 A20 1.64556 -0.00068 0.00000 -0.03100 -0.03154 1.61402 A21 2.06979 0.00083 0.00000 0.03252 0.03277 2.10256 A22 1.48325 -0.00170 0.00000 -0.05177 -0.05432 1.42893 A23 1.92078 0.00119 0.00000 0.04366 0.04453 1.96532 A24 1.95000 0.00022 0.00000 0.03787 0.03743 1.98742 A25 1.60990 -0.00032 0.00000 -0.02784 -0.02779 1.58210 A26 2.08887 0.00083 0.00000 0.01842 0.01819 2.10706 A27 2.20915 -0.00073 0.00000 -0.00948 -0.00911 2.20004 A28 2.03021 -0.00078 0.00000 0.00028 0.00028 2.03049 A29 1.37066 0.00004 0.00000 0.04319 0.04339 1.41404 A30 1.94149 0.00013 0.00000 -0.01432 -0.01454 1.92695 A31 1.29740 0.00010 0.00000 0.00425 0.00210 1.29950 A32 1.81390 -0.00001 0.00000 0.04517 0.04298 1.85688 A33 1.99323 0.00004 0.00000 -0.06871 -0.07543 1.91780 A34 1.66857 0.00147 0.00000 0.13179 0.13169 1.80026 A35 2.22159 -0.00140 0.00000 -0.16001 -0.16278 2.05882 A36 2.23269 -0.00008 0.00000 0.04245 0.04716 2.27986 D1 0.01079 0.00024 0.00000 -0.00554 -0.00561 0.00518 D2 3.01329 -0.00021 0.00000 -0.01836 -0.01830 2.99499 D3 -2.97027 0.00079 0.00000 -0.01770 -0.01800 -2.98827 D4 0.03223 0.00034 0.00000 -0.03052 -0.03069 0.00154 D5 0.03298 -0.00015 0.00000 -0.01114 -0.01109 0.02189 D6 -3.14089 0.00013 0.00000 0.00431 0.00428 -3.13662 D7 3.01529 -0.00053 0.00000 0.00021 0.00034 3.01563 D8 -0.15859 -0.00025 0.00000 0.01567 0.01571 -0.14288 D9 -0.79225 0.00296 0.00000 0.14768 0.14652 -0.64573 D10 0.72546 0.00026 0.00000 0.05665 0.05781 0.78326 D11 2.77829 0.00039 0.00000 0.09373 0.09405 2.87234 D12 2.51422 0.00342 0.00000 0.13493 0.13362 2.64784 D13 -2.25126 0.00072 0.00000 0.04389 0.04491 -2.20635 D14 -0.19842 0.00085 0.00000 0.08098 0.08115 -0.11727 D15 -0.04786 -0.00013 0.00000 0.01932 0.01932 -0.02854 D16 3.11648 -0.00003 0.00000 0.01093 0.01092 3.12740 D17 -3.05231 0.00034 0.00000 0.03374 0.03396 -3.01835 D18 0.11203 0.00043 0.00000 0.02536 0.02555 0.13758 D19 -0.73958 -0.00004 0.00000 -0.00829 -0.00865 -0.74823 D20 -2.87262 0.00080 0.00000 0.00334 0.00337 -2.86925 D21 0.61072 -0.00015 0.00000 0.02603 0.02591 0.63663 D22 2.25960 -0.00052 0.00000 -0.02220 -0.02256 2.23704 D23 0.12655 0.00032 0.00000 -0.01057 -0.01054 0.11602 D24 -2.67329 -0.00063 0.00000 0.01213 0.01200 -2.66129 D25 0.04156 -0.00006 0.00000 -0.01637 -0.01634 0.02522 D26 -3.10918 0.00009 0.00000 -0.01459 -0.01461 -3.12379 D27 -3.12375 -0.00017 0.00000 -0.00776 -0.00766 -3.13140 D28 0.00870 -0.00002 0.00000 -0.00599 -0.00593 0.00277 D29 0.00378 0.00017 0.00000 -0.00098 -0.00102 0.00275 D30 -3.13929 0.00001 0.00000 -0.00547 -0.00549 3.13841 D31 -3.12902 0.00002 0.00000 -0.00273 -0.00272 -3.13173 D32 0.01110 -0.00014 0.00000 -0.00722 -0.00719 0.00392 D33 -0.04146 -0.00004 0.00000 0.01494 0.01492 -0.02654 D34 3.13375 -0.00032 0.00000 -0.00099 -0.00099 3.13276 D35 3.10166 0.00012 0.00000 0.01961 0.01960 3.12126 D36 -0.00631 -0.00016 0.00000 0.00368 0.00369 -0.00262 D37 -0.79518 0.00052 0.00000 -0.04800 -0.04909 -0.84427 D38 -2.40089 -0.00107 0.00000 -0.17716 -0.17919 -2.58008 D39 1.37458 -0.00098 0.00000 -0.21976 -0.21798 1.15660 D40 1.42613 -0.00077 0.00000 -0.11038 -0.11011 1.31602 D41 -0.17958 -0.00236 0.00000 -0.23954 -0.24021 -0.41979 D42 -2.68730 -0.00227 0.00000 -0.28214 -0.27900 -2.96630 D43 -2.94406 -0.00014 0.00000 -0.08177 -0.08255 -3.02662 D44 1.73341 -0.00173 0.00000 -0.21093 -0.21266 1.52075 D45 -0.77431 -0.00164 0.00000 -0.25353 -0.25144 -1.02575 D46 0.80265 0.00056 0.00000 0.04087 0.04242 0.84506 D47 2.59905 0.00017 0.00000 0.05302 0.05488 2.65393 D48 -1.09563 0.00038 0.00000 0.11825 0.11516 -0.98046 D49 2.98272 0.00103 0.00000 0.04521 0.04666 3.02938 D50 -1.50407 0.00064 0.00000 0.05736 0.05913 -1.44494 D51 1.08445 0.00085 0.00000 0.12260 0.11941 1.20385 D52 -1.41232 0.00124 0.00000 0.04882 0.05046 -1.36187 D53 0.38408 0.00085 0.00000 0.06097 0.06292 0.44700 D54 2.97259 0.00106 0.00000 0.12620 0.12320 3.09579 Item Value Threshold Converged? Maximum Force 0.003484 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.644593 0.001800 NO RMS Displacement 0.093391 0.001200 NO Predicted change in Energy=-3.800561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.428431 1.103218 -0.296241 2 6 0 -3.424088 -0.349135 -0.335975 3 6 0 -2.178633 -1.039010 0.011799 4 6 0 -1.059546 -0.356713 0.326863 5 6 0 -1.064341 1.096381 0.361165 6 6 0 -2.189303 1.784591 0.081405 7 6 0 -4.599295 1.806767 -0.433801 8 6 0 -4.587777 -1.049451 -0.513373 9 1 0 -2.197198 -2.128656 -0.010046 10 1 0 -0.125815 -0.862924 0.570514 11 1 0 -0.133262 1.597167 0.624848 12 1 0 -2.214304 2.874196 0.109965 13 1 0 -5.405500 1.512543 -1.098057 14 16 0 -5.729813 0.405649 1.023823 15 1 0 -4.646371 2.856230 -0.159738 16 8 0 -7.081422 0.359566 0.570851 17 8 0 -5.196994 0.540478 2.335071 18 1 0 -4.634292 -2.110415 -0.296101 19 1 0 -5.419434 -0.755892 -1.144262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452903 0.000000 3 C 2.499205 1.465616 0.000000 4 C 2.851539 2.455702 1.348018 0.000000 5 C 2.453804 2.853757 2.433845 1.453507 0.000000 6 C 1.463668 2.500337 2.824479 2.433471 1.348123 7 C 1.372890 2.457356 3.762527 4.217710 3.692225 8 C 2.454631 1.369702 2.465742 3.692465 4.217110 9 H 3.470282 2.185906 1.090023 2.132497 3.438318 10 H 3.940083 3.458946 2.134768 1.089710 2.182552 11 H 3.456954 3.942183 3.392463 2.182760 1.089597 12 H 2.185285 3.471643 3.914600 3.437918 2.132168 13 H 2.172385 2.823581 4.260853 4.940833 4.598715 14 S 2.743270 2.781208 3.965112 4.783132 4.762652 15 H 2.138939 3.435026 4.614331 4.839948 4.024841 16 O 3.827428 3.834147 5.128927 6.069232 6.065652 17 O 3.219983 3.327024 4.123454 4.685758 4.613475 18 H 3.432425 2.137356 2.696844 4.030182 4.843562 19 H 2.852985 2.190933 3.452452 4.618677 4.966293 6 7 8 9 10 6 C 0.000000 7 C 2.464547 0.000000 8 C 3.760084 2.857350 0.000000 9 H 3.914323 4.630032 2.670747 0.000000 10 H 3.392129 5.305462 4.595509 2.495948 0.000000 11 H 2.134891 4.594575 5.304982 4.306354 2.460702 12 H 1.090267 2.668946 4.627843 5.004321 4.305805 13 H 3.436432 1.085251 2.752152 4.973460 6.025118 14 S 3.914696 2.316434 2.405106 4.468888 5.763641 15 H 2.691421 1.085679 3.922096 5.556073 5.899220 16 O 5.118894 3.043792 3.062538 5.512199 7.062220 17 O 3.958918 3.102802 3.318532 4.650014 5.549779 18 H 4.614277 3.919758 1.083981 2.453893 4.757481 19 H 4.288364 2.782913 1.084367 3.681540 5.565458 11 12 13 14 15 11 H 0.000000 12 H 2.495324 0.000000 13 H 5.547256 3.673847 0.000000 14 S 5.735877 4.391773 2.415112 0.000000 15 H 4.750681 2.447042 1.806160 2.929165 0.000000 16 O 7.057726 5.497692 2.631221 1.426237 3.563224 17 O 5.448195 4.392468 3.574178 1.421776 3.448183 18 H 5.903692 5.555860 3.789950 3.045151 4.968531 19 H 6.050641 5.002348 2.268948 2.479134 3.822871 16 17 18 19 16 O 0.000000 17 O 2.587715 0.000000 18 H 3.583414 3.777160 0.000000 19 H 2.635918 3.719652 1.780606 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 0.634981 0.645354 -0.663673 2 6 0 0.666173 -0.801240 -0.532063 3 6 0 1.852744 -1.406878 0.078906 4 6 0 2.899905 -0.657678 0.478037 5 6 0 2.869095 0.789021 0.340940 6 6 0 1.791084 1.404587 -0.184804 7 6 0 -0.510549 1.290810 -1.058608 8 6 0 -0.446045 -1.554148 -0.800734 9 1 0 1.853357 -2.492000 0.182157 10 1 0 3.791970 -1.102750 0.918038 11 1 0 3.741048 1.346111 0.682364 12 1 0 1.746396 2.489032 -0.288068 13 1 0 -1.200252 0.897411 -1.798416 14 16 0 -1.832387 0.028517 0.364497 15 1 0 -0.614371 2.362532 -0.919567 16 8 0 -3.097065 -0.112012 -0.279704 17 8 0 -1.510366 0.328247 1.716499 18 1 0 -0.510370 -2.584561 -0.470391 19 1 0 -1.174450 -1.360895 -1.580434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0263872 0.6962521 0.6436662 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4916723492 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.006148 -0.015325 -0.000095 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.504310426487E-02 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006617224 0.004800852 -0.001103154 2 6 0.004474722 -0.003623149 -0.000445049 3 6 -0.008091295 -0.001778157 -0.000897273 4 6 0.005116333 0.005311668 0.001715168 5 6 0.005327371 -0.005607591 0.001439320 6 6 -0.007375084 0.001884023 -0.000960829 7 6 -0.001530473 0.000164229 -0.001206010 8 6 -0.001089608 -0.002144387 -0.000774201 9 1 0.000024359 0.000009981 -0.000165729 10 1 0.000031471 -0.000003375 -0.000204414 11 1 0.000065215 0.000022325 -0.000098404 12 1 -0.000095155 -0.000018742 0.000026114 13 1 -0.000503135 0.001383152 -0.002172256 14 16 -0.000554108 -0.000610331 0.000459245 15 1 -0.001183819 -0.000344032 -0.000335151 16 8 0.000074960 0.000290229 0.002416540 17 8 -0.001334115 -0.001335301 0.001021420 18 1 -0.000302074 -0.000659186 0.000994830 19 1 0.000327211 0.002257794 0.000289833 ------------------------------------------------------------------- Cartesian Forces: Max 0.008091295 RMS 0.002602238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006460648 RMS 0.001282856 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06943 0.00000 0.00216 0.00755 0.01153 Eigenvalues --- 0.01237 0.01567 0.01633 0.01925 0.02109 Eigenvalues --- 0.02187 0.02316 0.02706 0.02728 0.02834 Eigenvalues --- 0.03012 0.04004 0.04077 0.04361 0.04414 Eigenvalues --- 0.04669 0.05601 0.05666 0.07852 0.08853 Eigenvalues --- 0.10544 0.10726 0.10915 0.11066 0.11323 Eigenvalues --- 0.14773 0.15169 0.15579 0.24234 0.24456 Eigenvalues --- 0.24548 0.25519 0.25910 0.26409 0.26485 Eigenvalues --- 0.27679 0.28106 0.35142 0.36321 0.46172 Eigenvalues --- 0.47034 0.49455 0.52018 0.53565 0.53668 Eigenvalues --- 0.69019 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 -0.59244 -0.49393 -0.20618 -0.20221 0.18829 A31 D21 D13 D10 A33 1 0.18247 0.18228 -0.14610 -0.14213 -0.13662 RFO step: Lambda0=4.153661804D-05 Lambda=-3.10674013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08021482 RMS(Int)= 0.00422236 Iteration 2 RMS(Cart)= 0.00452410 RMS(Int)= 0.00074330 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00074329 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74559 0.00288 0.00000 0.02228 0.02223 2.76782 R2 2.76593 -0.00227 0.00000 -0.03531 -0.03528 2.73065 R3 2.59439 0.00344 0.00000 0.01577 0.01652 2.61090 R4 2.76961 -0.00297 0.00000 -0.03616 -0.03628 2.73333 R5 2.58836 0.00163 0.00000 0.01166 0.01099 2.59935 R6 2.54738 0.00610 0.00000 0.03954 0.03951 2.58690 R7 2.05985 -0.00001 0.00000 -0.00137 -0.00137 2.05848 R8 2.74673 -0.00234 0.00000 -0.02779 -0.02768 2.71905 R9 2.05925 -0.00002 0.00000 -0.00095 -0.00095 2.05831 R10 2.54758 0.00646 0.00000 0.03968 0.03981 2.58739 R11 2.05904 0.00004 0.00000 -0.00078 -0.00078 2.05826 R12 2.06031 -0.00002 0.00000 -0.00163 -0.00163 2.05867 R13 2.05083 0.00133 0.00000 0.00369 0.00369 2.05452 R14 4.37743 0.00366 0.00000 0.07097 0.07016 4.44759 R15 2.05164 -0.00037 0.00000 -0.00053 -0.00053 2.05110 R16 4.54499 0.00075 0.00000 -0.09620 -0.09547 4.44953 R17 2.04843 0.00086 0.00000 0.00064 0.00064 2.04906 R18 2.04916 0.00019 0.00000 0.00060 0.00060 2.04976 R19 2.69520 -0.00085 0.00000 -0.00614 -0.00614 2.68906 R20 2.68677 0.00032 0.00000 0.00258 0.00258 2.68935 A1 2.05994 0.00015 0.00000 0.00590 0.00547 2.06541 A2 2.10839 -0.00135 0.00000 -0.04563 -0.04578 2.06261 A3 2.10517 0.00112 0.00000 0.03696 0.03735 2.14252 A4 2.05622 0.00073 0.00000 0.00572 0.00627 2.06249 A5 2.10842 -0.00064 0.00000 -0.03748 -0.03893 2.06950 A6 2.10835 -0.00017 0.00000 0.02922 0.02992 2.13827 A7 2.12079 -0.00007 0.00000 -0.00644 -0.00677 2.11402 A8 2.03904 0.00001 0.00000 0.01633 0.01649 2.05552 A9 2.12327 0.00006 0.00000 -0.00986 -0.00969 2.11358 A10 2.10457 -0.00035 0.00000 0.00091 0.00080 2.10536 A11 2.12760 0.00016 0.00000 -0.01382 -0.01376 2.11384 A12 2.05099 0.00019 0.00000 0.01291 0.01296 2.06396 A13 2.10390 -0.00032 0.00000 0.00120 0.00126 2.10516 A14 2.05146 0.00016 0.00000 0.01285 0.01282 2.06428 A15 2.12781 0.00016 0.00000 -0.01406 -0.01409 2.11373 A16 2.12040 -0.00015 0.00000 -0.00723 -0.00725 2.11314 A17 2.04046 -0.00002 0.00000 0.01572 0.01573 2.05619 A18 2.12220 0.00016 0.00000 -0.00846 -0.00845 2.11375 A19 2.16030 0.00095 0.00000 0.04314 0.04290 2.20320 A20 1.61402 0.00037 0.00000 -0.02007 -0.02162 1.59240 A21 2.10256 -0.00031 0.00000 0.00088 0.00004 2.10260 A22 1.42893 0.00121 0.00000 0.10188 0.10048 1.52942 A23 1.96532 -0.00088 0.00000 -0.05703 -0.05636 1.90895 A24 1.98742 -0.00065 0.00000 -0.03133 -0.03010 1.95732 A25 1.58210 0.00121 0.00000 0.01917 0.01799 1.60010 A26 2.10706 -0.00017 0.00000 0.00086 0.00162 2.10869 A27 2.20004 -0.00054 0.00000 -0.01447 -0.01627 2.18377 A28 2.03049 -0.00134 0.00000 -0.04029 -0.04021 1.99028 A29 1.41404 -0.00078 0.00000 0.04740 0.04905 1.46309 A30 1.92695 0.00089 0.00000 0.00244 0.00286 1.92982 A31 1.29950 -0.00044 0.00000 -0.03667 -0.03878 1.26073 A32 1.85688 0.00012 0.00000 0.01468 0.01677 1.87365 A33 1.91780 0.00181 0.00000 0.02281 0.01985 1.93765 A34 1.80026 0.00072 0.00000 0.11297 0.11296 1.91322 A35 2.05882 0.00036 0.00000 -0.10727 -0.10518 1.95364 A36 2.27986 -0.00179 0.00000 -0.01322 -0.01319 2.26667 D1 0.00518 -0.00027 0.00000 -0.02564 -0.02623 -0.02105 D2 2.99499 -0.00086 0.00000 -0.04168 -0.04211 2.95289 D3 -2.98827 0.00028 0.00000 -0.00786 -0.00897 -2.99723 D4 0.00154 -0.00030 0.00000 -0.02390 -0.02485 -0.02330 D5 0.02189 0.00043 0.00000 0.01895 0.01938 0.04128 D6 -3.13662 0.00032 0.00000 0.02114 0.02141 -3.11521 D7 3.01563 -0.00035 0.00000 -0.00611 -0.00621 3.00942 D8 -0.14288 -0.00046 0.00000 -0.00392 -0.00419 -0.14707 D9 -0.64573 -0.00152 0.00000 -0.05646 -0.05717 -0.70290 D10 0.78326 0.00013 0.00000 0.05055 0.04916 0.83242 D11 2.87234 -0.00052 0.00000 -0.00149 -0.00215 2.87019 D12 2.64784 -0.00086 0.00000 -0.03534 -0.03597 2.61188 D13 -2.20635 0.00079 0.00000 0.07167 0.07036 -2.13599 D14 -0.11727 0.00014 0.00000 0.01963 0.01906 -0.09821 D15 -0.02854 -0.00006 0.00000 0.01688 0.01693 -0.01160 D16 3.12740 0.00000 0.00000 0.01491 0.01476 -3.14103 D17 -3.01835 0.00058 0.00000 0.03901 0.03983 -2.97852 D18 0.13758 0.00063 0.00000 0.03703 0.03766 0.17524 D19 -0.74823 -0.00038 0.00000 -0.05412 -0.05454 -0.80276 D20 -2.86925 0.00047 0.00000 -0.01866 -0.01863 -2.88788 D21 0.63663 -0.00039 0.00000 0.02078 0.02032 0.65694 D22 2.23704 -0.00091 0.00000 -0.07292 -0.07356 2.16348 D23 0.11602 -0.00006 0.00000 -0.03746 -0.03765 0.07837 D24 -2.66129 -0.00092 0.00000 0.00198 0.00129 -2.66000 D25 0.02522 0.00024 0.00000 0.00004 0.00021 0.02543 D26 -3.12379 0.00017 0.00000 -0.00036 -0.00041 -3.12420 D27 -3.13140 0.00019 0.00000 0.00233 0.00267 -3.12873 D28 0.00277 0.00011 0.00000 0.00193 0.00205 0.00482 D29 0.00275 -0.00011 0.00000 -0.00793 -0.00809 -0.00533 D30 3.13841 -0.00011 0.00000 -0.00922 -0.00943 3.12898 D31 -3.13173 -0.00004 0.00000 -0.00743 -0.00737 -3.13911 D32 0.00392 -0.00004 0.00000 -0.00873 -0.00871 -0.00480 D33 -0.02654 -0.00023 0.00000 -0.00191 -0.00212 -0.02866 D34 3.13276 -0.00011 0.00000 -0.00443 -0.00445 3.12832 D35 3.12126 -0.00023 0.00000 -0.00065 -0.00084 3.12042 D36 -0.00262 -0.00011 0.00000 -0.00318 -0.00317 -0.00579 D37 -0.84427 -0.00075 0.00000 -0.07730 -0.07761 -0.92188 D38 -2.58008 -0.00138 0.00000 -0.18530 -0.18524 -2.76532 D39 1.15660 -0.00074 0.00000 -0.20546 -0.20601 0.95058 D40 1.31602 0.00010 0.00000 -0.03525 -0.03501 1.28101 D41 -0.41979 -0.00053 0.00000 -0.14325 -0.14264 -0.56243 D42 -2.96630 0.00012 0.00000 -0.16341 -0.16341 -3.12971 D43 -3.02662 -0.00037 0.00000 -0.05549 -0.05611 -3.08272 D44 1.52075 -0.00100 0.00000 -0.16349 -0.16374 1.35702 D45 -1.02575 -0.00035 0.00000 -0.18365 -0.18451 -1.21026 D46 0.84506 0.00079 0.00000 0.06886 0.06958 0.91464 D47 2.65393 0.00067 0.00000 0.05204 0.05155 2.70548 D48 -0.98046 -0.00101 0.00000 0.04426 0.04363 -0.93683 D49 3.02938 0.00085 0.00000 0.06703 0.06777 3.09715 D50 -1.44494 0.00073 0.00000 0.05020 0.04974 -1.39520 D51 1.20385 -0.00095 0.00000 0.04243 0.04182 1.24568 D52 -1.36187 0.00149 0.00000 0.09206 0.09220 -1.26966 D53 0.44700 0.00137 0.00000 0.07523 0.07418 0.52118 D54 3.09579 -0.00032 0.00000 0.06746 0.06626 -3.12114 Item Value Threshold Converged? Maximum Force 0.006461 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.400879 0.001800 NO RMS Displacement 0.080699 0.001200 NO Predicted change in Energy=-2.049452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413674 1.114197 -0.334025 2 6 0 -3.414281 -0.350325 -0.354685 3 6 0 -2.198381 -1.039044 0.018637 4 6 0 -1.071366 -0.345484 0.369025 5 6 0 -1.077292 1.092916 0.404854 6 6 0 -2.208610 1.793810 0.083072 7 6 0 -4.615581 1.769823 -0.519702 8 6 0 -4.611150 -1.005319 -0.529428 9 1 0 -2.205908 -2.128167 0.000475 10 1 0 -0.151115 -0.864116 0.634610 11 1 0 -0.162814 1.605425 0.700471 12 1 0 -2.225664 2.882474 0.119346 13 1 0 -5.396029 1.493749 -1.224472 14 16 0 -5.677153 0.375899 1.051696 15 1 0 -4.714073 2.820746 -0.266829 16 8 0 -7.073842 0.420074 0.782987 17 8 0 -4.986575 0.390795 2.295967 18 1 0 -4.699813 -2.065640 -0.320608 19 1 0 -5.412498 -0.677223 -1.182681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464668 0.000000 3 C 2.497550 1.446415 0.000000 4 C 2.848044 2.452148 1.368927 0.000000 5 C 2.450526 2.849800 2.439520 1.438858 0.000000 6 C 1.444999 2.498517 2.833606 2.439605 1.369189 7 C 1.381630 2.442413 3.744650 4.222063 3.719207 8 C 2.442229 1.375518 2.474464 3.711155 4.214692 9 H 3.476135 2.178767 1.089300 2.144988 3.436957 10 H 3.936530 3.448324 2.145069 1.089209 2.177283 11 H 3.446676 3.938317 3.406118 2.177468 1.089185 12 H 2.178008 3.476853 3.922906 3.437216 2.145412 13 H 2.206057 2.843319 4.264424 4.962330 4.633235 14 S 2.754749 2.761503 3.895014 4.711657 4.700132 15 H 2.146594 3.428246 4.616079 4.868125 4.082002 16 O 3.889261 3.908990 5.146201 6.065242 6.046017 17 O 3.148680 3.169752 3.873590 4.425390 4.399065 18 H 3.430116 2.143842 2.725096 4.074329 4.860600 19 H 2.815084 2.187535 3.450308 4.622041 4.944459 6 7 8 9 10 6 C 0.000000 7 C 2.481415 0.000000 8 C 3.739316 2.775163 0.000000 9 H 3.922848 4.612097 2.706802 0.000000 10 H 3.406178 5.310511 4.611598 2.494419 0.000000 11 H 2.145216 4.619846 5.302483 4.313227 2.470446 12 H 1.089401 2.712578 4.607211 5.012090 4.313489 13 H 3.458229 1.087206 2.710067 4.979522 6.043578 14 S 3.870335 2.353561 2.354588 4.407375 5.678793 15 H 2.730270 1.085397 3.836448 5.554646 5.933919 16 O 5.103677 3.092227 3.133534 5.550013 7.042394 17 O 3.818697 3.157111 3.173790 4.398473 5.264654 18 H 4.611334 3.841550 1.084318 2.515267 4.800704 19 H 4.239461 2.657565 1.084686 3.713127 5.569526 11 12 13 14 15 11 H 0.000000 12 H 2.494777 0.000000 13 H 5.577133 3.712899 0.000000 14 S 5.660656 4.366345 2.551383 0.000000 15 H 4.809016 2.518953 1.772869 2.939951 0.000000 16 O 7.012430 5.478016 2.828025 1.422989 3.526166 17 O 5.223945 4.309150 3.711825 1.423141 3.542153 18 H 5.924835 5.549667 3.737771 2.966400 4.886703 19 H 6.026269 4.952033 2.171437 2.484261 3.682713 16 17 18 19 16 O 0.000000 17 O 2.578110 0.000000 18 H 3.610085 3.600385 0.000000 19 H 2.797852 3.663750 1.782916 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 0.642156 0.713608 -0.659840 2 6 0 0.656273 -0.750695 -0.630362 3 6 0 1.803938 -1.410960 -0.048099 4 6 0 2.856587 -0.691701 0.450457 5 6 0 2.833844 0.746903 0.435822 6 6 0 1.761532 1.422116 -0.082747 7 6 0 -0.520859 1.347076 -1.053560 8 6 0 -0.493212 -1.426623 -0.967787 9 1 0 1.807887 -2.500104 -0.030046 10 1 0 3.727834 -1.189350 0.874307 11 1 0 3.686600 1.280662 0.853232 12 1 0 1.730471 2.511067 -0.086752 13 1 0 -1.178934 1.038076 -1.861937 14 16 0 -1.804780 -0.008863 0.378999 15 1 0 -0.666022 2.404277 -0.855218 16 8 0 -3.142347 0.008284 -0.106300 17 8 0 -1.318023 0.055459 1.714761 18 1 0 -0.605215 -2.480673 -0.739360 19 1 0 -1.184741 -1.130424 -1.749194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0207655 0.7072645 0.6613429 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3069589669 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.046680 -0.007834 0.002695 Ang= -5.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.521513835673E-02 A.U. after 18 cycles NFock= 17 Conv=0.72D-08 -V/T= 1.0002 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 -0.007522077 -0.007259316 -0.004216582 2 6 -0.000272374 0.008824722 -0.001945684 3 6 0.012003510 0.004425024 0.004398649 4 6 -0.009591999 -0.008144690 -0.003015542 5 6 -0.009827284 0.008142809 -0.002572824 6 6 0.011873165 -0.004324966 0.004058017 7 6 0.000456718 0.004626520 0.003879882 8 6 -0.003867075 -0.004825791 0.001889306 9 1 0.000090592 0.000193717 -0.000085131 10 1 -0.000133086 0.000092492 -0.000144110 11 1 -0.000101950 -0.000072176 -0.000133274 12 1 0.000095741 -0.000214398 -0.000148651 13 1 0.002101516 -0.004000658 0.002499298 14 16 0.006511681 0.002271811 -0.009002578 15 1 0.000652599 0.000179312 0.001008715 16 8 -0.001030921 -0.000667418 0.001114318 17 8 -0.002059577 -0.000388399 0.001704680 18 1 0.000071776 -0.000261011 0.001229433 19 1 0.000549045 0.001402417 -0.000517921 ------------------------------------------------------------------- Cartesian Forces: Max 0.012003510 RMS 0.004500490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011720801 RMS 0.001993678 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06968 -0.00104 0.00283 0.00754 0.01153 Eigenvalues --- 0.01237 0.01567 0.01642 0.01974 0.02126 Eigenvalues --- 0.02199 0.02357 0.02708 0.02732 0.03009 Eigenvalues --- 0.03080 0.04047 0.04159 0.04349 0.04552 Eigenvalues --- 0.04811 0.05669 0.05796 0.07836 0.09303 Eigenvalues --- 0.10652 0.10743 0.10914 0.11071 0.11255 Eigenvalues --- 0.14710 0.15166 0.15546 0.24301 0.24465 Eigenvalues --- 0.25095 0.25535 0.25930 0.26402 0.26561 Eigenvalues --- 0.27700 0.28106 0.35089 0.36381 0.46248 Eigenvalues --- 0.47036 0.49458 0.51992 0.53553 0.53664 Eigenvalues --- 0.69262 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 -0.60274 -0.48596 -0.20696 -0.20437 0.18777 D21 A31 A35 D13 D10 1 0.18317 0.17753 -0.14165 -0.13562 -0.13303 RFO step: Lambda0=1.196050189D-04 Lambda=-3.24697214D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.06020673 RMS(Int)= 0.00414964 Iteration 2 RMS(Cart)= 0.00409447 RMS(Int)= 0.00101556 Iteration 3 RMS(Cart)= 0.00001286 RMS(Int)= 0.00101547 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00101547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76782 -0.00384 0.00000 -0.00130 -0.00087 2.76695 R2 2.73065 0.00263 0.00000 0.02668 0.02671 2.75737 R3 2.61090 -0.00323 0.00000 -0.01173 -0.01153 2.59937 R4 2.73333 0.00271 0.00000 0.02252 0.02252 2.75585 R5 2.59935 0.00278 0.00000 -0.00485 -0.00468 2.59467 R6 2.58690 -0.01172 0.00000 -0.03002 -0.03006 2.55684 R7 2.05848 -0.00019 0.00000 0.00070 0.00070 2.05918 R8 2.71905 0.00243 0.00000 0.02249 0.02244 2.74149 R9 2.05831 -0.00019 0.00000 0.00091 0.00091 2.05922 R10 2.58739 -0.01167 0.00000 -0.02982 -0.02982 2.55757 R11 2.05826 -0.00016 0.00000 0.00062 0.00062 2.05888 R12 2.05867 -0.00022 0.00000 0.00048 0.00048 2.05915 R13 2.05452 -0.00211 0.00000 -0.00040 -0.00040 2.05412 R14 4.44759 -0.00422 0.00000 0.09949 0.09928 4.54687 R15 2.05110 0.00035 0.00000 -0.00675 -0.00675 2.04436 R16 4.44953 -0.00253 0.00000 -0.12757 -0.12780 4.32172 R17 2.04906 0.00049 0.00000 0.00504 0.00504 2.05411 R18 2.04976 0.00033 0.00000 0.00695 0.00695 2.05671 R19 2.68906 0.00078 0.00000 0.00524 0.00524 2.69430 R20 2.68935 0.00049 0.00000 0.00472 0.00472 2.69407 A1 2.06541 -0.00112 0.00000 -0.00635 -0.00652 2.05889 A2 2.06261 0.00233 0.00000 0.01877 0.01902 2.08163 A3 2.14252 -0.00127 0.00000 -0.01447 -0.01460 2.12793 A4 2.06249 -0.00076 0.00000 -0.00226 -0.00228 2.06022 A5 2.06950 0.00043 0.00000 0.00232 0.00268 2.07217 A6 2.13827 0.00030 0.00000 -0.00251 -0.00301 2.13526 A7 2.11402 0.00006 0.00000 0.00174 0.00178 2.11580 A8 2.05552 0.00003 0.00000 -0.00932 -0.00935 2.04618 A9 2.11358 -0.00009 0.00000 0.00755 0.00753 2.12111 A10 2.10536 0.00075 0.00000 0.00218 0.00216 2.10752 A11 2.11384 -0.00037 0.00000 0.00839 0.00840 2.12224 A12 2.06396 -0.00037 0.00000 -0.01057 -0.01056 2.05339 A13 2.10516 0.00088 0.00000 0.00209 0.00211 2.10727 A14 2.06428 -0.00044 0.00000 -0.01070 -0.01072 2.05356 A15 2.11373 -0.00044 0.00000 0.00860 0.00859 2.12231 A16 2.11314 0.00019 0.00000 0.00237 0.00246 2.11560 A17 2.05619 -0.00005 0.00000 -0.01035 -0.01039 2.04580 A18 2.11375 -0.00014 0.00000 0.00796 0.00792 2.12167 A19 2.20320 -0.00251 0.00000 -0.05651 -0.06201 2.14120 A20 1.59240 -0.00032 0.00000 -0.04754 -0.04815 1.54425 A21 2.10260 0.00109 0.00000 0.04328 0.04327 2.14587 A22 1.52942 -0.00191 0.00000 -0.09660 -0.10050 1.42892 A23 1.90895 0.00190 0.00000 0.04323 0.04520 1.95415 A24 1.95732 0.00043 0.00000 0.05840 0.05791 2.01522 A25 1.60010 -0.00159 0.00000 0.00308 0.00185 1.60195 A26 2.10869 0.00150 0.00000 0.00383 0.00373 2.11242 A27 2.18377 -0.00188 0.00000 -0.00114 -0.00163 2.18214 A28 1.99028 0.00039 0.00000 0.00148 0.00179 1.99207 A29 1.46309 0.00017 0.00000 0.04697 0.04769 1.51078 A30 1.92982 0.00061 0.00000 -0.02170 -0.02229 1.90752 A31 1.26073 0.00174 0.00000 0.01562 0.01538 1.27610 A32 1.87365 0.00087 0.00000 -0.06618 -0.06591 1.80774 A33 1.93765 0.00016 0.00000 0.11776 0.12051 2.05816 A34 1.91322 -0.00008 0.00000 0.08009 0.08174 1.99497 A35 1.95364 0.00046 0.00000 -0.06850 -0.06881 1.88483 A36 2.26667 -0.00147 0.00000 -0.04377 -0.04411 2.22256 D1 -0.02105 0.00030 0.00000 -0.01022 -0.01039 -0.03143 D2 2.95289 0.00011 0.00000 -0.02621 -0.02667 2.92621 D3 -2.99723 0.00087 0.00000 0.00448 0.00423 -2.99300 D4 -0.02330 0.00069 0.00000 -0.01151 -0.01206 -0.03536 D5 0.04128 -0.00011 0.00000 0.00835 0.00845 0.04972 D6 -3.11521 -0.00011 0.00000 0.00705 0.00701 -3.10820 D7 3.00942 -0.00036 0.00000 -0.00369 -0.00318 3.00624 D8 -0.14707 -0.00036 0.00000 -0.00498 -0.00461 -0.15168 D9 -0.70290 0.00128 0.00000 0.13498 0.13277 -0.57013 D10 0.83242 -0.00131 0.00000 -0.01936 -0.01792 0.81450 D11 2.87019 -0.00066 0.00000 0.03299 0.03330 2.90350 D12 2.61188 0.00185 0.00000 0.14936 0.14700 2.75888 D13 -2.13599 -0.00075 0.00000 -0.00498 -0.00370 -2.13968 D14 -0.09821 -0.00010 0.00000 0.04737 0.04753 -0.05068 D15 -0.01160 -0.00027 0.00000 0.00566 0.00584 -0.00576 D16 -3.14103 -0.00006 0.00000 0.00846 0.00848 -3.13255 D17 -2.97852 -0.00009 0.00000 0.02182 0.02217 -2.95635 D18 0.17524 0.00013 0.00000 0.02462 0.02481 0.20005 D19 -0.80276 0.00086 0.00000 -0.02230 -0.02249 -0.82525 D20 -2.88788 0.00095 0.00000 -0.02770 -0.02739 -2.91527 D21 0.65694 0.00005 0.00000 0.03741 0.03714 0.69408 D22 2.16348 0.00057 0.00000 -0.03896 -0.03941 2.12407 D23 0.07837 0.00066 0.00000 -0.04436 -0.04431 0.03405 D24 -2.66000 -0.00025 0.00000 0.02074 0.02022 -2.63978 D25 0.02543 0.00013 0.00000 0.00149 0.00149 0.02692 D26 -3.12420 0.00020 0.00000 0.00141 0.00134 -3.12286 D27 -3.12873 -0.00010 0.00000 -0.00151 -0.00138 -3.13011 D28 0.00482 -0.00003 0.00000 -0.00160 -0.00153 0.00329 D29 -0.00533 0.00007 0.00000 -0.00371 -0.00382 -0.00916 D30 3.12898 0.00005 0.00000 -0.00615 -0.00615 3.12283 D31 -3.13911 0.00000 0.00000 -0.00371 -0.00377 3.14031 D32 -0.00480 -0.00002 0.00000 -0.00615 -0.00609 -0.01089 D33 -0.02866 -0.00009 0.00000 -0.00148 -0.00144 -0.03010 D34 3.12832 -0.00010 0.00000 0.00001 0.00021 3.12853 D35 3.12042 -0.00007 0.00000 0.00111 0.00106 3.12148 D36 -0.00579 -0.00007 0.00000 0.00261 0.00272 -0.00307 D37 -0.92188 0.00124 0.00000 -0.00058 -0.00224 -0.92412 D38 -2.76532 0.00113 0.00000 -0.10667 -0.10771 -2.87303 D39 0.95058 0.00223 0.00000 -0.09615 -0.09797 0.85261 D40 1.28101 -0.00126 0.00000 -0.05511 -0.05265 1.22837 D41 -0.56243 -0.00136 0.00000 -0.16120 -0.15812 -0.72055 D42 -3.12971 -0.00027 0.00000 -0.15068 -0.14838 3.00509 D43 -3.08272 0.00005 0.00000 -0.04253 -0.04323 -3.12595 D44 1.35702 -0.00005 0.00000 -0.14862 -0.14870 1.20832 D45 -1.21026 0.00105 0.00000 -0.13810 -0.13897 -1.34923 D46 0.91464 -0.00176 0.00000 0.00310 0.00331 0.91795 D47 2.70548 -0.00028 0.00000 -0.08438 -0.08426 2.62122 D48 -0.93683 -0.00240 0.00000 -0.14639 -0.14503 -1.08187 D49 3.09715 -0.00080 0.00000 0.00976 0.00929 3.10644 D50 -1.39520 0.00068 0.00000 -0.07773 -0.07828 -1.47347 D51 1.24568 -0.00144 0.00000 -0.13973 -0.13905 1.10662 D52 -1.26966 -0.00003 0.00000 0.00649 0.00615 -1.26351 D53 0.52118 0.00145 0.00000 -0.08100 -0.08142 0.43976 D54 -3.12114 -0.00068 0.00000 -0.14301 -0.14219 3.01986 Item Value Threshold Converged? Maximum Force 0.011721 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.470558 0.001800 NO RMS Displacement 0.060623 0.001200 NO Predicted change in Energy=-1.886946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.418841 1.129229 -0.361550 2 6 0 -3.426513 -0.334955 -0.360843 3 6 0 -2.205093 -1.026755 0.034483 4 6 0 -1.092550 -0.341001 0.384704 5 6 0 -1.092197 1.109526 0.409171 6 6 0 -2.201739 1.807320 0.071962 7 6 0 -4.599255 1.807835 -0.556979 8 6 0 -4.624158 -0.988691 -0.514178 9 1 0 -2.222656 -2.116214 0.021986 10 1 0 -0.171509 -0.851722 0.664477 11 1 0 -0.174333 1.609985 0.715942 12 1 0 -2.220116 2.896527 0.097187 13 1 0 -5.397711 1.426799 -1.188511 14 16 0 -5.632670 0.342928 1.047828 15 1 0 -4.709404 2.865777 -0.359554 16 8 0 -7.027991 0.544013 0.834644 17 8 0 -4.968264 0.141787 2.293040 18 1 0 -4.711111 -2.053431 -0.313408 19 1 0 -5.419707 -0.684366 -1.191691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464205 0.000000 3 C 2.505653 1.458334 0.000000 4 C 2.851334 2.450155 1.353021 0.000000 5 C 2.451056 2.851049 2.437750 1.450734 0.000000 6 C 1.459136 2.505342 2.834325 2.437908 1.353407 7 C 1.375527 2.450581 3.757225 4.219152 3.704125 8 C 2.441654 1.373039 2.480797 3.701317 4.210682 9 H 3.480066 2.183738 1.089672 2.135435 3.439949 10 H 3.939806 3.451577 2.136116 1.089690 2.181591 11 H 3.452383 3.939408 3.397171 2.181556 1.089514 12 H 2.184198 3.479607 3.923812 3.440299 2.136096 13 H 2.165257 2.770277 4.208142 4.912692 4.603337 14 S 2.739645 2.703888 3.827686 4.638985 4.648812 15 H 2.163597 3.448260 4.645282 4.890703 4.093842 16 O 3.846988 3.895178 5.134970 6.017903 5.977833 17 O 3.228406 3.106022 3.755221 4.346952 4.416943 18 H 3.435347 2.146066 2.730424 4.063712 4.860345 19 H 2.825195 2.187514 3.457525 4.618139 4.950571 6 7 8 9 10 6 C 0.000000 7 C 2.478639 0.000000 8 C 3.745578 2.796965 0.000000 9 H 3.923908 4.624022 2.706656 0.000000 10 H 3.397560 5.307554 4.608044 2.493780 0.000000 11 H 2.136358 4.608623 5.297854 4.308336 2.462246 12 H 1.089653 2.696940 4.609567 5.013305 4.309057 13 H 3.456563 1.086993 2.624444 4.909096 5.994866 14 S 3.855911 2.406098 2.286956 4.327577 5.603429 15 H 2.755888 1.081827 3.858511 5.581194 5.954908 16 O 5.046814 3.071257 3.153873 5.552338 6.999169 17 O 3.919292 3.321821 3.045794 4.218367 5.162183 18 H 4.620699 3.870558 1.086987 2.511740 4.796702 19 H 4.261530 2.699457 1.088364 3.707335 5.569287 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.562750 3.729642 0.000000 14 S 5.613290 4.366934 2.496236 0.000000 15 H 4.827067 2.531030 1.797664 3.032806 0.000000 16 O 6.937075 5.403131 2.744135 1.425764 3.491783 17 O 5.255913 4.467962 3.735891 1.425638 3.810957 18 H 5.921362 5.556593 3.653660 2.905989 4.919425 19 H 6.034655 4.972060 2.111282 2.473082 3.714902 16 17 18 19 16 O 0.000000 17 O 2.555617 0.000000 18 H 3.665061 3.417409 0.000000 19 H 2.863830 3.609665 1.774213 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 0.639757 0.819749 -0.580604 2 6 0 0.631663 -0.636127 -0.736350 3 6 0 1.774084 -1.386395 -0.227716 4 6 0 2.816612 -0.760281 0.365394 5 6 0 2.813458 0.679507 0.543242 6 6 0 1.772200 1.427731 0.110055 7 6 0 -0.494110 1.535281 -0.887905 8 6 0 -0.526308 -1.249536 -1.146312 9 1 0 1.758438 -2.468105 -0.358269 10 1 0 3.681013 -1.313235 0.732108 11 1 0 3.670693 1.129264 1.043151 12 1 0 1.750335 2.508477 0.247367 13 1 0 -1.181574 1.236192 -1.674984 14 16 0 -1.770948 -0.071469 0.368019 15 1 0 -0.634077 2.568504 -0.599444 16 8 0 -3.114262 0.174788 -0.041455 17 8 0 -1.313978 -0.413166 1.674489 18 1 0 -0.644504 -2.327782 -1.075916 19 1 0 -1.203368 -0.862365 -1.905408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9925660 0.7198889 0.6693536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7599538253 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996757 -0.080397 -0.000746 0.003429 Ang= -9.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.553103145035E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0002 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 0.000882821 -0.000136155 0.000970000 2 6 0.007091149 0.006631457 -0.000218676 3 6 -0.004544145 0.000123427 -0.001685957 4 6 0.002258724 0.003223387 0.000692924 5 6 0.001304431 -0.002782202 0.000701832 6 6 -0.003002211 -0.000328916 -0.002190316 7 6 0.001867550 -0.004581370 0.001560208 8 6 -0.005564126 -0.008054127 -0.004045121 9 1 -0.000268485 -0.000012027 0.000089284 10 1 0.000023485 0.000103968 -0.000003540 11 1 0.000092597 -0.000072916 0.000007269 12 1 -0.000120582 -0.000045370 -0.000216064 13 1 -0.000643951 0.002110557 -0.000289500 14 16 -0.001911582 0.002641067 0.001177530 15 1 0.001072443 -0.000562556 0.001132985 16 8 -0.000595257 -0.001907966 -0.001217419 17 8 0.000404197 0.001093395 0.001029321 18 1 0.000645430 0.000465695 0.002430726 19 1 0.001007514 0.002090651 0.000074514 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054127 RMS 0.002435840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006059491 RMS 0.001109131 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06965 0.00152 0.00427 0.00844 0.01153 Eigenvalues --- 0.01239 0.01577 0.01690 0.02030 0.02199 Eigenvalues --- 0.02279 0.02351 0.02707 0.02730 0.03006 Eigenvalues --- 0.03070 0.04049 0.04182 0.04337 0.04517 Eigenvalues --- 0.04837 0.05636 0.05881 0.07824 0.09523 Eigenvalues --- 0.10632 0.10680 0.10913 0.11070 0.11236 Eigenvalues --- 0.14669 0.15156 0.15526 0.24313 0.24459 Eigenvalues --- 0.25368 0.25524 0.25972 0.26398 0.26636 Eigenvalues --- 0.27726 0.28106 0.35070 0.36590 0.46496 Eigenvalues --- 0.47040 0.49459 0.51980 0.53546 0.53658 Eigenvalues --- 0.69271 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 D24 1 0.59739 0.48682 0.21162 0.20934 -0.18704 D21 A31 A35 D13 D10 1 -0.18211 -0.17869 0.15012 0.13444 0.13215 RFO step: Lambda0=1.151543757D-06 Lambda=-2.48926947D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05360726 RMS(Int)= 0.00258970 Iteration 2 RMS(Cart)= 0.00261773 RMS(Int)= 0.00045682 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00045678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76695 -0.00326 0.00000 -0.01051 -0.01016 2.75679 R2 2.75737 -0.00232 0.00000 -0.00388 -0.00384 2.75353 R3 2.59937 -0.00207 0.00000 -0.00239 -0.00185 2.59752 R4 2.75585 -0.00289 0.00000 -0.00218 -0.00223 2.75363 R5 2.59467 0.00606 0.00000 0.01231 0.01213 2.60680 R6 2.55684 0.00252 0.00000 0.00219 0.00215 2.55898 R7 2.05918 0.00002 0.00000 0.00017 0.00017 2.05935 R8 2.74149 -0.00237 0.00000 -0.00446 -0.00445 2.73703 R9 2.05922 -0.00003 0.00000 -0.00030 -0.00030 2.05892 R10 2.55757 0.00159 0.00000 0.00118 0.00122 2.55879 R11 2.05888 0.00005 0.00000 0.00019 0.00019 2.05907 R12 2.05915 -0.00005 0.00000 0.00017 0.00017 2.05932 R13 2.05412 -0.00010 0.00000 0.00027 0.00027 2.05439 R14 4.54687 -0.00033 0.00000 -0.09718 -0.09768 4.44918 R15 2.04436 -0.00045 0.00000 0.00273 0.00273 2.04709 R16 4.32172 0.00208 0.00000 0.13084 0.13091 4.45263 R17 2.05411 -0.00006 0.00000 -0.00687 -0.00687 2.04724 R18 2.05671 -0.00020 0.00000 -0.00410 -0.00410 2.05261 R19 2.69430 0.00050 0.00000 -0.00024 -0.00024 2.69407 R20 2.69407 0.00093 0.00000 -0.00106 -0.00106 2.69301 A1 2.05889 0.00062 0.00000 0.00193 0.00158 2.06047 A2 2.08163 -0.00049 0.00000 0.00188 0.00236 2.08399 A3 2.12793 -0.00012 0.00000 -0.00243 -0.00260 2.12533 A4 2.06022 0.00047 0.00000 -0.00045 -0.00029 2.05992 A5 2.07217 0.00005 0.00000 0.01522 0.01507 2.08724 A6 2.13526 -0.00056 0.00000 -0.01430 -0.01434 2.12093 A7 2.11580 0.00008 0.00000 0.00140 0.00133 2.11713 A8 2.04618 -0.00028 0.00000 -0.00065 -0.00062 2.04556 A9 2.12111 0.00019 0.00000 -0.00077 -0.00073 2.12038 A10 2.10752 -0.00064 0.00000 -0.00190 -0.00193 2.10559 A11 2.12224 0.00043 0.00000 0.00031 0.00033 2.12257 A12 2.05339 0.00022 0.00000 0.00160 0.00161 2.05500 A13 2.10727 -0.00063 0.00000 -0.00156 -0.00150 2.10577 A14 2.05356 0.00021 0.00000 0.00142 0.00139 2.05495 A15 2.12231 0.00043 0.00000 0.00015 0.00012 2.12243 A16 2.11560 0.00012 0.00000 0.00105 0.00115 2.11674 A17 2.04580 -0.00025 0.00000 -0.00009 -0.00014 2.04566 A18 2.12167 0.00013 0.00000 -0.00095 -0.00099 2.12068 A19 2.14120 0.00096 0.00000 0.01874 0.01728 2.15847 A20 1.54425 0.00268 0.00000 0.04205 0.04186 1.58610 A21 2.14587 -0.00112 0.00000 -0.01937 -0.01934 2.12653 A22 1.42892 -0.00051 0.00000 0.03718 0.03629 1.46520 A23 1.95415 -0.00012 0.00000 -0.01192 -0.01150 1.94266 A24 2.01522 -0.00118 0.00000 -0.03484 -0.03431 1.98091 A25 1.60195 0.00028 0.00000 -0.01064 -0.01159 1.59036 A26 2.11242 0.00039 0.00000 0.00521 0.00535 2.11777 A27 2.18214 -0.00146 0.00000 -0.02397 -0.02537 2.15677 A28 1.99207 -0.00074 0.00000 -0.00197 -0.00195 1.99012 A29 1.51078 -0.00080 0.00000 -0.05554 -0.05572 1.45507 A30 1.90752 0.00142 0.00000 0.04495 0.04444 1.95196 A31 1.27610 -0.00093 0.00000 0.00533 0.00487 1.28098 A32 1.80774 0.00136 0.00000 0.04428 0.04576 1.85350 A33 2.05816 -0.00107 0.00000 -0.07318 -0.07295 1.98521 A34 1.99497 -0.00104 0.00000 -0.08105 -0.08071 1.91425 A35 1.88483 0.00075 0.00000 0.07032 0.07234 1.95717 A36 2.22256 0.00025 0.00000 0.01726 0.01698 2.23954 D1 -0.03143 0.00039 0.00000 0.01729 0.01706 -0.01437 D2 2.92621 0.00004 0.00000 0.01843 0.01809 2.94430 D3 -2.99300 0.00032 0.00000 0.00925 0.00901 -2.98400 D4 -0.03536 -0.00003 0.00000 0.01039 0.01003 -0.02532 D5 0.04972 -0.00031 0.00000 -0.01308 -0.01292 0.03680 D6 -3.10820 -0.00019 0.00000 -0.01199 -0.01195 -3.12015 D7 3.00624 -0.00027 0.00000 -0.00433 -0.00411 3.00213 D8 -0.15168 -0.00015 0.00000 -0.00324 -0.00314 -0.15482 D9 -0.57013 -0.00111 0.00000 -0.06721 -0.06769 -0.63782 D10 0.81450 -0.00010 0.00000 0.00219 0.00176 0.81626 D11 2.90350 0.00002 0.00000 -0.01681 -0.01704 2.88646 D12 2.75888 -0.00126 0.00000 -0.07606 -0.07653 2.68235 D13 -2.13968 -0.00025 0.00000 -0.00667 -0.00708 -2.14676 D14 -0.05068 -0.00013 0.00000 -0.02566 -0.02588 -0.07656 D15 -0.00576 -0.00026 0.00000 -0.01173 -0.01159 -0.01736 D16 -3.13255 -0.00026 0.00000 -0.01004 -0.01002 3.14061 D17 -2.95635 0.00002 0.00000 -0.01628 -0.01597 -2.97231 D18 0.20005 0.00002 0.00000 -0.01458 -0.01439 0.18566 D19 -0.82525 0.00075 0.00000 0.04181 0.04125 -0.78401 D20 -2.91527 0.00132 0.00000 0.04981 0.04987 -2.86540 D21 0.69408 -0.00002 0.00000 -0.03335 -0.03326 0.66082 D22 2.12407 0.00051 0.00000 0.04471 0.04401 2.16809 D23 0.03405 0.00108 0.00000 0.05271 0.05264 0.08670 D24 -2.63978 -0.00026 0.00000 -0.03044 -0.03049 -2.67027 D25 0.02692 0.00002 0.00000 0.00107 0.00109 0.02802 D26 -3.12286 0.00005 0.00000 0.00224 0.00219 -3.12068 D27 -3.13011 0.00001 0.00000 -0.00069 -0.00055 -3.13066 D28 0.00329 0.00005 0.00000 0.00048 0.00054 0.00383 D29 -0.00916 0.00008 0.00000 0.00379 0.00370 -0.00546 D30 3.12283 0.00008 0.00000 0.00578 0.00573 3.12856 D31 3.14031 0.00004 0.00000 0.00267 0.00265 -3.14022 D32 -0.01089 0.00004 0.00000 0.00466 0.00469 -0.00620 D33 -0.03010 0.00010 0.00000 0.00259 0.00256 -0.02754 D34 3.12853 -0.00002 0.00000 0.00144 0.00154 3.13007 D35 3.12148 0.00010 0.00000 0.00051 0.00044 3.12192 D36 -0.00307 -0.00002 0.00000 -0.00063 -0.00059 -0.00366 D37 -0.92412 -0.00023 0.00000 0.02621 0.02572 -0.89839 D38 -2.87303 0.00131 0.00000 0.12113 0.12078 -2.75225 D39 0.85261 0.00041 0.00000 0.12417 0.12282 0.97543 D40 1.22837 0.00031 0.00000 0.03270 0.03357 1.26194 D41 -0.72055 0.00185 0.00000 0.12762 0.12863 -0.59192 D42 3.00509 0.00094 0.00000 0.13065 0.13067 3.13576 D43 -3.12595 -0.00009 0.00000 0.03551 0.03558 -3.09037 D44 1.20832 0.00145 0.00000 0.13043 0.13064 1.33896 D45 -1.34923 0.00054 0.00000 0.13346 0.13268 -1.21655 D46 0.91795 -0.00188 0.00000 -0.03111 -0.03092 0.88703 D47 2.62122 -0.00048 0.00000 0.04084 0.04051 2.66174 D48 -1.08187 -0.00039 0.00000 0.05889 0.05937 -1.02250 D49 3.10644 -0.00153 0.00000 -0.03188 -0.03201 3.07443 D50 -1.47347 -0.00013 0.00000 0.04006 0.03942 -1.43405 D51 1.10662 -0.00004 0.00000 0.05811 0.05828 1.16490 D52 -1.26351 -0.00040 0.00000 -0.00786 -0.00809 -1.27161 D53 0.43976 0.00100 0.00000 0.06408 0.06334 0.50310 D54 3.01986 0.00108 0.00000 0.08213 0.08219 3.10205 Item Value Threshold Converged? Maximum Force 0.006059 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.378017 0.001800 NO RMS Displacement 0.053442 0.001200 NO Predicted change in Energy=-1.501274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419314 1.115564 -0.339606 2 6 0 -3.418483 -0.343083 -0.362767 3 6 0 -2.192442 -1.033146 0.016625 4 6 0 -1.077021 -0.347268 0.361802 5 6 0 -1.082019 1.100677 0.396813 6 6 0 -2.200188 1.795033 0.078968 7 6 0 -4.603606 1.792511 -0.508650 8 6 0 -4.608228 -1.022461 -0.523565 9 1 0 -2.207027 -2.122604 -0.004519 10 1 0 -0.151992 -0.857841 0.627734 11 1 0 -0.162141 1.604016 0.693014 12 1 0 -2.222609 2.884080 0.110887 13 1 0 -5.394507 1.465347 -1.178952 14 16 0 -5.674036 0.380054 1.041310 15 1 0 -4.699080 2.845164 -0.271404 16 8 0 -7.067590 0.453110 0.749562 17 8 0 -5.039134 0.341824 2.316571 18 1 0 -4.689167 -2.078602 -0.296259 19 1 0 -5.407234 -0.687785 -1.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458830 0.000000 3 C 2.499814 1.457156 0.000000 4 C 2.849242 2.451012 1.354156 0.000000 5 C 2.450608 2.849643 2.435320 1.448377 0.000000 6 C 1.457103 2.500182 2.828877 2.435355 1.354053 7 C 1.374548 2.446745 3.751529 4.215820 3.701361 8 C 2.453265 1.379459 2.475468 3.702591 4.217696 9 H 3.473853 2.182353 1.089760 2.136100 3.437477 10 H 3.937698 3.451960 2.137199 1.089534 2.180383 11 H 3.451676 3.938227 3.396211 2.180417 1.089615 12 H 2.182361 3.474052 3.918477 3.437577 2.136171 13 H 2.174451 2.800222 4.233803 4.929520 4.605819 14 S 2.744390 2.753521 3.894690 4.703538 4.692685 15 H 2.152666 3.437033 4.626823 4.869484 4.070980 16 O 3.864590 3.897074 5.149100 6.056226 6.030824 17 O 3.205896 3.205380 3.909470 4.471500 4.463193 18 H 3.437601 2.151997 2.724796 4.059330 4.857951 19 H 2.812157 2.177143 3.447221 4.608722 4.938502 6 7 8 9 10 6 C 0.000000 7 C 2.474211 0.000000 8 C 3.754994 2.815015 0.000000 9 H 3.918533 4.617994 2.691745 0.000000 10 H 3.396174 5.304017 4.605500 2.494501 0.000000 11 H 2.137096 4.605013 5.305294 4.307645 2.462744 12 H 1.089745 2.691560 4.621122 5.008038 4.307732 13 H 3.448873 1.087136 2.690159 4.940922 6.012094 14 S 3.872452 2.354407 2.356232 4.401955 5.674186 15 H 2.733129 1.083273 3.876901 5.564196 5.932681 16 O 5.093334 3.073810 3.137933 5.552299 7.039810 17 O 3.895933 3.205628 3.180146 4.413808 5.308062 18 H 4.619617 3.877879 1.083353 2.499614 4.788526 19 H 4.246368 2.691999 1.086196 3.698526 5.559698 11 12 13 14 15 11 H 0.000000 12 H 2.494587 0.000000 13 H 5.558879 3.706403 0.000000 14 S 5.656888 4.364422 2.487079 0.000000 15 H 4.801496 2.506107 1.791970 2.958128 0.000000 16 O 7.000930 5.458147 2.746452 1.425640 3.517689 17 O 5.292838 4.388727 3.688804 1.425079 3.616623 18 H 5.918979 5.556788 3.719708 2.967162 4.923839 19 H 6.022229 4.956157 2.153169 2.478023 3.715734 16 17 18 19 16 O 0.000000 17 O 2.565645 0.000000 18 H 3.627700 3.578802 0.000000 19 H 2.788766 3.662457 1.796933 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 0.640418 0.726848 -0.646864 2 6 0 0.656572 -0.731891 -0.648400 3 6 0 1.812466 -1.404395 -0.069649 4 6 0 2.853562 -0.702720 0.437807 5 6 0 2.831501 0.745432 0.450539 6 6 0 1.772323 1.424133 -0.050428 7 6 0 -0.507488 1.389415 -1.011142 8 6 0 -0.487180 -1.425412 -0.985689 9 1 0 1.810128 -2.494128 -0.077001 10 1 0 3.728804 -1.200312 0.854265 11 1 0 3.688754 1.261958 0.881329 12 1 0 1.736420 2.513218 -0.038292 13 1 0 -1.179516 1.045461 -1.793407 14 16 0 -1.798711 -0.013486 0.370106 15 1 0 -0.647770 2.444053 -0.807332 16 8 0 -3.128953 0.041532 -0.139678 17 8 0 -1.373664 -0.028553 1.730237 18 1 0 -0.594674 -2.479260 -0.758745 19 1 0 -1.174881 -1.107503 -1.764035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0100263 0.7067448 0.6597092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1416551963 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997643 0.068488 0.003156 -0.002922 Ang= 7.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412818574000E-02 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002242745 -0.001282814 -0.000656190 2 6 -0.000954639 -0.001535510 0.000510245 3 6 -0.002145831 -0.000203425 -0.000676540 4 6 0.001301680 0.001315563 0.000428171 5 6 0.001333890 -0.001375856 0.000526917 6 6 -0.002018370 0.000315298 -0.000749761 7 6 -0.002399981 0.000010400 0.000549020 8 6 0.001578140 0.002768595 0.000295296 9 1 -0.000071190 -0.000019367 0.000006825 10 1 0.000044128 0.000013122 0.000002038 11 1 0.000055192 -0.000016868 -0.000046966 12 1 -0.000053231 0.000028720 -0.000116901 13 1 -0.000047075 0.000203237 0.000107643 14 16 0.001189424 0.000735387 -0.001321732 15 1 0.000550618 -0.000018306 0.000853305 16 8 -0.000141679 -0.000773255 -0.000074923 17 8 -0.000522079 0.000068833 -0.000131969 18 1 0.000203366 0.000172800 0.000550648 19 1 -0.000145109 -0.000406556 -0.000055123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002768595 RMS 0.000942552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268378 RMS 0.000459632 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06762 -0.00115 0.00365 0.00915 0.01143 Eigenvalues --- 0.01241 0.01593 0.01727 0.02051 0.02252 Eigenvalues --- 0.02333 0.02440 0.02706 0.02730 0.02963 Eigenvalues --- 0.03043 0.03939 0.04113 0.04358 0.04588 Eigenvalues --- 0.04859 0.05639 0.05778 0.07840 0.09716 Eigenvalues --- 0.10689 0.10730 0.10914 0.11069 0.11283 Eigenvalues --- 0.14705 0.15161 0.15544 0.24313 0.24467 Eigenvalues --- 0.25411 0.25614 0.26008 0.26401 0.26695 Eigenvalues --- 0.27743 0.28107 0.35597 0.36629 0.46841 Eigenvalues --- 0.47044 0.49468 0.51999 0.53553 0.53688 Eigenvalues --- 0.69310 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 A31 1 0.57777 0.50737 0.21365 0.20875 -0.18538 D24 D21 D13 A35 D10 1 -0.17794 -0.17774 0.13727 0.13443 0.13237 RFO step: Lambda0=3.502749359D-05 Lambda=-1.63135680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10907099 RMS(Int)= 0.00878447 Iteration 2 RMS(Cart)= 0.00888468 RMS(Int)= 0.00108191 Iteration 3 RMS(Cart)= 0.00008312 RMS(Int)= 0.00107916 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00107916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75679 -0.00070 0.00000 0.02716 0.02575 2.78254 R2 2.75353 -0.00086 0.00000 -0.01092 -0.01110 2.74243 R3 2.59752 0.00149 0.00000 0.00352 0.00242 2.59994 R4 2.75363 -0.00096 0.00000 -0.00966 -0.00972 2.74391 R5 2.60680 -0.00227 0.00000 -0.03291 -0.03299 2.57380 R6 2.55898 0.00155 0.00000 0.02969 0.02989 2.58887 R7 2.05935 0.00002 0.00000 0.00006 0.00006 2.05941 R8 2.73703 -0.00072 0.00000 -0.01723 -0.01698 2.72005 R9 2.05892 0.00003 0.00000 -0.00079 -0.00079 2.05813 R10 2.55879 0.00158 0.00000 0.03004 0.03010 2.58889 R11 2.05907 0.00003 0.00000 -0.00133 -0.00133 2.05774 R12 2.05932 0.00003 0.00000 0.00005 0.00005 2.05937 R13 2.05439 -0.00009 0.00000 0.00089 0.00089 2.05528 R14 4.44918 -0.00112 0.00000 0.08289 0.08386 4.53304 R15 2.04709 0.00012 0.00000 0.00164 0.00164 2.04873 R16 4.45263 -0.00098 0.00000 -0.01469 -0.01425 4.43838 R17 2.04724 -0.00007 0.00000 0.01207 0.01207 2.05931 R18 2.05261 0.00001 0.00000 -0.00119 -0.00119 2.05142 R19 2.69407 0.00011 0.00000 0.00486 0.00486 2.69893 R20 2.69301 -0.00035 0.00000 -0.00472 -0.00472 2.68829 A1 2.06047 0.00032 0.00000 -0.00185 -0.00114 2.05933 A2 2.08399 -0.00040 0.00000 0.01959 0.01704 2.10103 A3 2.12533 0.00005 0.00000 -0.01940 -0.01776 2.10757 A4 2.05992 0.00016 0.00000 -0.00624 -0.00635 2.05358 A5 2.08724 -0.00003 0.00000 0.02038 0.01860 2.10585 A6 2.12093 -0.00014 0.00000 -0.01674 -0.01503 2.10589 A7 2.11713 0.00010 0.00000 0.00811 0.00786 2.12499 A8 2.04556 -0.00012 0.00000 0.00170 0.00183 2.04738 A9 2.12038 0.00002 0.00000 -0.00990 -0.00978 2.11060 A10 2.10559 -0.00026 0.00000 -0.00287 -0.00280 2.10279 A11 2.12257 0.00016 0.00000 -0.00493 -0.00496 2.11760 A12 2.05500 0.00010 0.00000 0.00778 0.00774 2.06275 A13 2.10577 -0.00032 0.00000 -0.00424 -0.00432 2.10145 A14 2.05495 0.00012 0.00000 0.00824 0.00828 2.06323 A15 2.12243 0.00019 0.00000 -0.00400 -0.00396 2.11848 A16 2.11674 0.00000 0.00000 0.00700 0.00650 2.12325 A17 2.04566 -0.00009 0.00000 0.00169 0.00190 2.04756 A18 2.12068 0.00009 0.00000 -0.00886 -0.00863 2.11205 A19 2.15847 -0.00021 0.00000 0.01181 0.01232 2.17079 A20 1.58610 0.00024 0.00000 0.05084 0.04754 1.63364 A21 2.12653 0.00000 0.00000 -0.03114 -0.03178 2.09475 A22 1.46520 -0.00020 0.00000 -0.11251 -0.11103 1.35417 A23 1.94266 0.00023 0.00000 0.03003 0.03026 1.97292 A24 1.98091 -0.00019 0.00000 0.02864 0.03090 2.01181 A25 1.59036 0.00085 0.00000 0.07257 0.07087 1.66123 A26 2.11777 -0.00059 0.00000 -0.06147 -0.06169 2.05608 A27 2.15677 0.00050 0.00000 0.07876 0.07901 2.23578 A28 1.99012 -0.00047 0.00000 -0.00628 -0.00307 1.98705 A29 1.45507 -0.00024 0.00000 -0.02730 -0.03058 1.42449 A30 1.95196 0.00006 0.00000 -0.02521 -0.02489 1.92707 A31 1.28098 -0.00023 0.00000 0.01741 0.01343 1.29441 A32 1.85350 0.00031 0.00000 -0.08183 -0.08230 1.77120 A33 1.98521 0.00017 0.00000 0.09731 0.09589 2.08109 A34 1.91425 0.00004 0.00000 -0.08574 -0.08629 1.82796 A35 1.95717 -0.00008 0.00000 0.06813 0.06557 2.02274 A36 2.23954 -0.00019 0.00000 -0.00642 -0.00462 2.23492 D1 -0.01437 0.00007 0.00000 0.01652 0.01689 0.00252 D2 2.94430 0.00004 0.00000 -0.00089 -0.00086 2.94344 D3 -2.98400 0.00028 0.00000 0.02906 0.03026 -2.95374 D4 -0.02532 0.00024 0.00000 0.01164 0.01251 -0.01281 D5 0.03680 -0.00003 0.00000 -0.00615 -0.00621 0.03058 D6 -3.12015 0.00000 0.00000 -0.01872 -0.01857 -3.13872 D7 3.00213 -0.00028 0.00000 -0.01489 -0.01601 2.98611 D8 -0.15482 -0.00026 0.00000 -0.02746 -0.02837 -0.18319 D9 -0.63782 -0.00024 0.00000 0.01114 0.01128 -0.62653 D10 0.81626 -0.00031 0.00000 -0.09096 -0.09164 0.72462 D11 2.88646 -0.00037 0.00000 -0.03045 -0.03205 2.85441 D12 2.68235 -0.00005 0.00000 0.02217 0.02321 2.70556 D13 -2.14676 -0.00012 0.00000 -0.07993 -0.07971 -2.22648 D14 -0.07656 -0.00019 0.00000 -0.01941 -0.02013 -0.09669 D15 -0.01736 -0.00008 0.00000 -0.01822 -0.01871 -0.03607 D16 3.14061 -0.00005 0.00000 -0.01278 -0.01299 3.12762 D17 -2.97231 -0.00005 0.00000 -0.00457 -0.00467 -2.97698 D18 0.18566 -0.00002 0.00000 0.00087 0.00104 0.18670 D19 -0.78401 0.00004 0.00000 0.05365 0.05493 -0.72908 D20 -2.86540 0.00022 0.00000 0.03225 0.03404 -2.83136 D21 0.66082 0.00029 0.00000 0.06415 0.06573 0.72655 D22 2.16809 0.00004 0.00000 0.03693 0.03772 2.20581 D23 0.08670 0.00022 0.00000 0.01553 0.01684 0.10353 D24 -2.67027 0.00028 0.00000 0.04742 0.04852 -2.62175 D25 0.02802 0.00002 0.00000 0.00890 0.00914 0.03715 D26 -3.12068 0.00004 0.00000 0.00617 0.00639 -3.11429 D27 -3.13066 -0.00002 0.00000 0.00335 0.00334 -3.12732 D28 0.00383 0.00000 0.00000 0.00061 0.00059 0.00442 D29 -0.00546 0.00003 0.00000 0.00226 0.00247 -0.00299 D30 3.12856 0.00003 0.00000 0.00304 0.00296 3.13152 D31 -3.14022 0.00001 0.00000 0.00493 0.00518 -3.13504 D32 -0.00620 0.00001 0.00000 0.00572 0.00567 -0.00053 D33 -0.02754 -0.00002 0.00000 -0.00347 -0.00369 -0.03123 D34 3.13007 -0.00004 0.00000 0.00954 0.00902 3.13909 D35 3.12192 -0.00002 0.00000 -0.00434 -0.00424 3.11768 D36 -0.00366 -0.00004 0.00000 0.00868 0.00847 0.00481 D37 -0.89839 0.00057 0.00000 0.09904 0.09858 -0.79981 D38 -2.75225 0.00064 0.00000 0.16815 0.16786 -2.58439 D39 0.97543 0.00036 0.00000 0.16380 0.16537 1.14080 D40 1.26194 0.00034 0.00000 0.11088 0.11001 1.37196 D41 -0.59192 0.00041 0.00000 0.17999 0.17929 -0.41262 D42 3.13576 0.00013 0.00000 0.17564 0.17681 -2.97061 D43 -3.09037 0.00049 0.00000 0.09733 0.09606 -2.99431 D44 1.33896 0.00057 0.00000 0.16644 0.16534 1.50430 D45 -1.21655 0.00029 0.00000 0.16209 0.16285 -1.05369 D46 0.88703 0.00025 0.00000 -0.08689 -0.08604 0.80099 D47 2.66174 0.00051 0.00000 -0.15076 -0.15014 2.51160 D48 -1.02250 0.00012 0.00000 -0.18719 -0.18811 -1.21061 D49 3.07443 -0.00010 0.00000 -0.11885 -0.11765 2.95678 D50 -1.43405 0.00016 0.00000 -0.18272 -0.18175 -1.61580 D51 1.16490 -0.00023 0.00000 -0.21914 -0.21972 0.94518 D52 -1.27161 -0.00016 0.00000 -0.15858 -0.15793 -1.42953 D53 0.50310 0.00010 0.00000 -0.22245 -0.22203 0.28107 D54 3.10205 -0.00029 0.00000 -0.25887 -0.26000 2.84204 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.686259 0.001800 NO RMS Displacement 0.110655 0.001200 NO Predicted change in Energy=-1.124360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.402231 1.135298 -0.326335 2 6 0 -3.413609 -0.336971 -0.346986 3 6 0 -2.185601 -1.025617 0.008130 4 6 0 -1.037736 -0.342252 0.311846 5 6 0 -1.028381 1.096970 0.331654 6 6 0 -2.167245 1.801768 0.043388 7 6 0 -4.577835 1.841798 -0.434576 8 6 0 -4.586170 -1.020899 -0.458264 9 1 0 -2.204290 -2.115240 0.003921 10 1 0 -0.113763 -0.866073 0.552798 11 1 0 -0.098267 1.602279 0.587152 12 1 0 -2.171923 2.891438 0.057736 13 1 0 -5.420938 1.540206 -1.051912 14 16 0 -5.778495 0.360259 1.020625 15 1 0 -4.608746 2.889228 -0.156542 16 8 0 -7.095416 0.428436 0.472115 17 8 0 -5.402287 0.275304 2.389928 18 1 0 -4.589183 -2.073758 -0.177179 19 1 0 -5.433701 -0.797582 -1.098791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472458 0.000000 3 C 2.502321 1.452014 0.000000 4 C 2.860291 2.465534 1.369973 0.000000 5 C 2.463652 2.864620 2.439098 1.439389 0.000000 6 C 1.451230 2.505997 2.827665 2.438173 1.369981 7 C 1.375828 2.471868 3.760431 4.226053 3.706817 8 C 2.463393 1.361999 2.445461 3.693916 4.215116 9 H 3.479961 2.178950 1.089791 2.144564 3.436345 10 H 3.948719 3.461003 2.148168 1.089115 2.176918 11 H 3.459582 3.952821 3.405593 2.177061 1.088911 12 H 2.178347 3.482558 3.917393 3.436234 2.145421 13 H 2.183023 2.837267 4.263161 4.961446 4.626582 14 S 2.839299 2.819429 3.981794 4.844656 4.856028 15 H 2.135598 3.445719 4.607033 4.838798 4.033551 16 O 3.844059 3.848698 5.141579 6.108611 6.105372 17 O 3.481077 3.438084 4.208613 4.873306 4.903333 18 H 3.424783 2.104100 2.628716 3.981211 4.794970 19 H 2.908537 2.204121 3.439103 4.639153 5.004233 6 7 8 9 10 6 C 0.000000 7 C 2.457843 0.000000 8 C 3.751041 2.862808 0.000000 9 H 3.917382 4.635099 2.661681 0.000000 10 H 3.404947 5.313700 4.587880 2.496395 0.000000 11 H 2.148522 4.600850 5.302379 4.312242 2.468639 12 H 1.089774 2.670679 4.626146 5.007071 4.312771 13 H 3.443052 1.087605 2.758354 4.982357 6.044119 14 S 4.009247 2.398781 2.348691 4.465056 5.814803 15 H 2.680199 1.084143 3.921816 5.554444 5.900027 16 O 5.133879 3.026202 3.043434 5.532865 7.101108 17 O 4.278065 3.333384 3.233943 4.651334 5.713691 18 H 4.575384 3.924024 1.089738 2.392119 4.692628 19 H 4.327925 2.853072 1.085567 3.658045 5.570833 11 12 13 14 15 11 H 0.000000 12 H 2.498452 0.000000 13 H 5.569668 3.689612 0.000000 14 S 5.830566 4.510142 2.411541 0.000000 15 H 4.749077 2.446227 1.811409 3.024850 0.000000 16 O 7.095860 5.520767 2.522413 1.428212 3.554466 17 O 5.757038 4.766396 3.666959 1.422583 3.734543 18 H 5.853697 5.527341 3.810211 2.962032 4.963067 19 H 6.088398 5.058223 2.338293 2.439550 3.893707 16 17 18 19 16 O 0.000000 17 O 2.562839 0.000000 18 H 3.600521 3.573411 0.000000 19 H 2.594641 3.650101 1.786394 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 0.700594 0.771341 -0.568777 2 6 0 0.686513 -0.699469 -0.636978 3 6 0 1.837510 -1.409822 -0.108823 4 6 0 2.923581 -0.746557 0.398478 5 6 0 2.935663 0.691267 0.464486 6 6 0 1.861820 1.414926 0.017244 7 6 0 -0.438768 1.491617 -0.844387 8 6 0 -0.455222 -1.368868 -0.958519 9 1 0 1.815155 -2.498604 -0.150044 10 1 0 3.793853 -1.285918 0.769810 11 1 0 3.813973 1.180029 0.883307 12 1 0 1.859470 2.503665 0.064670 13 1 0 -1.171525 1.216568 -1.599568 14 16 0 -1.866328 -0.021941 0.349502 15 1 0 -0.510060 2.530433 -0.542486 16 8 0 -3.076223 0.074901 -0.403204 17 8 0 -1.718159 -0.151593 1.758394 18 1 0 -0.508348 -2.429646 -0.714680 19 1 0 -1.186362 -1.118528 -1.720896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0193383 0.6738613 0.6259855 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8714750658 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 -0.026241 0.014827 0.004625 Ang= -3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.673851887990E-02 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0002 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 -0.007099405 -0.006655582 0.000525755 2 6 0.006159379 0.018944769 0.002428763 3 6 0.016704268 0.006435944 0.004170287 4 6 -0.013580230 -0.010542331 -0.003132960 5 6 -0.013491563 0.010796535 -0.003285943 6 6 0.016019579 -0.006715505 0.003325229 7 6 0.004323188 -0.004188275 -0.001531048 8 6 -0.009234669 -0.012629593 -0.002435649 9 1 0.000498675 0.000211642 -0.000017643 10 1 -0.000340003 -0.000191766 -0.000201005 11 1 -0.000308026 0.000223472 -0.000181246 12 1 0.000340504 -0.000262553 0.000307406 13 1 0.001634846 0.001888653 -0.001119621 14 16 0.000517012 0.000972241 0.002280683 15 1 -0.002033382 -0.000129688 -0.000353945 16 8 -0.000534335 -0.000763637 0.000661516 17 8 0.001605537 0.000072506 -0.000650914 18 1 -0.003329658 -0.000831122 -0.000246805 19 1 0.002148285 0.003364290 -0.000542862 ------------------------------------------------------------------- Cartesian Forces: Max 0.018944769 RMS 0.006075415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016405084 RMS 0.002876069 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06827 0.00311 0.00368 0.00917 0.01145 Eigenvalues --- 0.01241 0.01618 0.01732 0.02054 0.02275 Eigenvalues --- 0.02354 0.02495 0.02707 0.02732 0.03004 Eigenvalues --- 0.03127 0.03956 0.04124 0.04380 0.04573 Eigenvalues --- 0.04908 0.05582 0.05767 0.07867 0.09831 Eigenvalues --- 0.10569 0.10746 0.10914 0.11066 0.11327 Eigenvalues --- 0.14685 0.15159 0.15530 0.24319 0.24477 Eigenvalues --- 0.25496 0.25761 0.26075 0.26400 0.26885 Eigenvalues --- 0.27789 0.28107 0.35996 0.36689 0.47034 Eigenvalues --- 0.47372 0.49470 0.51995 0.53548 0.53717 Eigenvalues --- 0.69642 Eigenvectors required to have negative eigenvalues: R16 R14 D12 D9 A31 1 0.57963 0.51017 0.21089 0.20543 -0.17963 D24 D21 A35 A33 D13 1 -0.17483 -0.17334 0.14086 0.13326 0.13126 RFO step: Lambda0=1.953698602D-05 Lambda=-4.40975615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04891409 RMS(Int)= 0.00127727 Iteration 2 RMS(Cart)= 0.00156139 RMS(Int)= 0.00032381 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00032381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78254 -0.00773 0.00000 -0.03592 -0.03622 2.74633 R2 2.74243 0.00284 0.00000 0.02111 0.02108 2.76351 R3 2.59994 -0.00421 0.00000 -0.00155 -0.00178 2.59816 R4 2.74391 0.00351 0.00000 0.01992 0.01993 2.76383 R5 2.57380 0.01263 0.00000 0.02890 0.02886 2.60266 R6 2.58887 -0.01641 0.00000 -0.03942 -0.03939 2.54949 R7 2.05941 -0.00022 0.00000 0.00085 0.00085 2.06025 R8 2.72005 0.00284 0.00000 0.02354 0.02356 2.74361 R9 2.05813 -0.00024 0.00000 0.00102 0.00102 2.05915 R10 2.58889 -0.01635 0.00000 -0.03922 -0.03923 2.54966 R11 2.05774 -0.00020 0.00000 0.00133 0.00133 2.05908 R12 2.05937 -0.00026 0.00000 0.00081 0.00081 2.06019 R13 2.05528 -0.00116 0.00000 -0.00509 -0.00509 2.05018 R14 4.53304 0.00055 0.00000 -0.04332 -0.04298 4.49006 R15 2.04873 -0.00016 0.00000 0.00257 0.00257 2.05130 R16 4.43838 0.00002 0.00000 0.02187 0.02185 4.46024 R17 2.05931 0.00075 0.00000 -0.00652 -0.00652 2.05278 R18 2.05142 -0.00066 0.00000 -0.00254 -0.00254 2.04889 R19 2.69893 0.00020 0.00000 -0.00101 -0.00101 2.69792 R20 2.68829 -0.00021 0.00000 0.00070 0.00070 2.68899 A1 2.05933 -0.00129 0.00000 -0.00086 -0.00071 2.05862 A2 2.10103 0.00228 0.00000 0.00271 0.00230 2.10334 A3 2.10757 -0.00093 0.00000 -0.00144 -0.00123 2.10634 A4 2.05358 -0.00088 0.00000 0.00383 0.00375 2.05733 A5 2.10585 0.00042 0.00000 -0.00158 -0.00191 2.10393 A6 2.10589 0.00053 0.00000 0.00120 0.00142 2.10732 A7 2.12499 0.00010 0.00000 -0.00353 -0.00353 2.12146 A8 2.04738 0.00044 0.00000 -0.00617 -0.00618 2.04121 A9 2.11060 -0.00053 0.00000 0.00974 0.00974 2.12033 A10 2.10279 0.00074 0.00000 0.00097 0.00098 2.10378 A11 2.11760 -0.00073 0.00000 0.00815 0.00813 2.12574 A12 2.06275 -0.00001 0.00000 -0.00907 -0.00909 2.05366 A13 2.10145 0.00093 0.00000 0.00206 0.00203 2.10349 A14 2.06323 -0.00010 0.00000 -0.00943 -0.00942 2.05382 A15 2.11848 -0.00083 0.00000 0.00738 0.00740 2.12587 A16 2.12325 0.00042 0.00000 -0.00217 -0.00226 2.12099 A17 2.04756 0.00022 0.00000 -0.00669 -0.00666 2.04090 A18 2.11205 -0.00064 0.00000 0.00899 0.00903 2.12108 A19 2.17079 0.00103 0.00000 0.01551 0.01566 2.18645 A20 1.63364 -0.00101 0.00000 -0.02711 -0.02817 1.60548 A21 2.09475 0.00013 0.00000 0.00973 0.00890 2.10365 A22 1.35417 0.00227 0.00000 0.08455 0.08482 1.43899 A23 1.97292 -0.00122 0.00000 -0.03101 -0.03037 1.94255 A24 2.01181 -0.00068 0.00000 -0.03269 -0.03231 1.97950 A25 1.66123 -0.00424 0.00000 -0.05088 -0.05146 1.60977 A26 2.05608 0.00351 0.00000 0.04292 0.04228 2.09837 A27 2.23578 -0.00273 0.00000 -0.04235 -0.04202 2.19376 A28 1.98705 -0.00023 0.00000 -0.01481 -0.01334 1.97370 A29 1.42449 0.00220 0.00000 0.03330 0.03239 1.45688 A30 1.92707 -0.00014 0.00000 0.00814 0.00844 1.93551 A31 1.29441 0.00061 0.00000 -0.00169 -0.00237 1.29204 A32 1.77120 0.00026 0.00000 0.03065 0.03057 1.80177 A33 2.08109 -0.00054 0.00000 -0.03219 -0.03194 2.04916 A34 1.82796 -0.00092 0.00000 0.01264 0.01256 1.84052 A35 2.02274 0.00021 0.00000 -0.00742 -0.00740 2.01534 A36 2.23492 0.00039 0.00000 -0.00020 -0.00015 2.23477 D1 0.00252 -0.00018 0.00000 -0.00341 -0.00328 -0.00076 D2 2.94344 0.00024 0.00000 0.01591 0.01593 2.95937 D3 -2.95374 -0.00040 0.00000 -0.00572 -0.00534 -2.95907 D4 -0.01281 0.00002 0.00000 0.01360 0.01386 0.00105 D5 0.03058 -0.00010 0.00000 -0.00157 -0.00158 0.02900 D6 -3.13872 -0.00007 0.00000 0.00363 0.00367 -3.13505 D7 2.98611 0.00048 0.00000 0.00121 0.00087 2.98699 D8 -0.18319 0.00051 0.00000 0.00641 0.00613 -0.17706 D9 -0.62653 -0.00084 0.00000 -0.04571 -0.04583 -0.67236 D10 0.72462 0.00113 0.00000 0.03701 0.03685 0.76147 D11 2.85441 -0.00038 0.00000 -0.01865 -0.01906 2.83534 D12 2.70556 -0.00104 0.00000 -0.04816 -0.04801 2.65755 D13 -2.22648 0.00093 0.00000 0.03456 0.03466 -2.19181 D14 -0.09669 -0.00059 0.00000 -0.02110 -0.02125 -0.11794 D15 -0.03607 0.00037 0.00000 0.00822 0.00807 -0.02799 D16 3.12762 0.00028 0.00000 0.00666 0.00660 3.13422 D17 -2.97698 -0.00005 0.00000 -0.01077 -0.01077 -2.98775 D18 0.18670 -0.00013 0.00000 -0.01232 -0.01224 0.17447 D19 -0.72908 -0.00103 0.00000 -0.04053 -0.04025 -0.76933 D20 -2.83136 0.00061 0.00000 -0.00669 -0.00585 -2.83721 D21 0.72655 -0.00155 0.00000 -0.03787 -0.03737 0.68918 D22 2.20581 -0.00076 0.00000 -0.02035 -0.02024 2.18557 D23 0.10353 0.00089 0.00000 0.01350 0.01416 0.11769 D24 -2.62175 -0.00127 0.00000 -0.01768 -0.01736 -2.63911 D25 0.03715 -0.00024 0.00000 -0.00796 -0.00788 0.02927 D26 -3.11429 -0.00006 0.00000 -0.00290 -0.00281 -3.11709 D27 -3.12732 -0.00015 0.00000 -0.00656 -0.00655 -3.13388 D28 0.00442 0.00003 0.00000 -0.00150 -0.00148 0.00294 D29 -0.00299 -0.00003 0.00000 0.00261 0.00268 -0.00031 D30 3.13152 0.00014 0.00000 0.00489 0.00485 3.13637 D31 -3.13504 -0.00020 0.00000 -0.00239 -0.00228 -3.13732 D32 -0.00053 -0.00003 0.00000 -0.00011 -0.00010 -0.00064 D33 -0.03123 0.00017 0.00000 0.00209 0.00203 -0.02919 D34 3.13909 0.00012 0.00000 -0.00305 -0.00321 3.13589 D35 3.11768 -0.00001 0.00000 -0.00020 -0.00017 3.11751 D36 0.00481 -0.00006 0.00000 -0.00534 -0.00540 -0.00059 D37 -0.79981 -0.00214 0.00000 -0.04471 -0.04463 -0.84444 D38 -2.58439 -0.00119 0.00000 -0.05019 -0.05001 -2.63441 D39 1.14080 -0.00154 0.00000 -0.05126 -0.05103 1.08977 D40 1.37196 -0.00103 0.00000 -0.02903 -0.02896 1.34300 D41 -0.41262 -0.00008 0.00000 -0.03451 -0.03435 -0.44697 D42 -2.97061 -0.00043 0.00000 -0.03558 -0.03537 -3.00598 D43 -2.99431 -0.00137 0.00000 -0.02558 -0.02615 -3.02046 D44 1.50430 -0.00043 0.00000 -0.03106 -0.03154 1.47276 D45 -1.05369 -0.00078 0.00000 -0.03213 -0.03256 -1.08625 D46 0.80099 -0.00081 0.00000 0.04285 0.04281 0.84381 D47 2.51160 -0.00016 0.00000 0.07192 0.07173 2.58332 D48 -1.21061 -0.00044 0.00000 0.07879 0.07862 -1.13199 D49 2.95678 0.00068 0.00000 0.05687 0.05740 3.01418 D50 -1.61580 0.00133 0.00000 0.08593 0.08631 -1.52949 D51 0.94518 0.00106 0.00000 0.09281 0.09321 1.03838 D52 -1.42953 0.00145 0.00000 0.07974 0.07984 -1.34970 D53 0.28107 0.00210 0.00000 0.10880 0.10875 0.38982 D54 2.84204 0.00183 0.00000 0.11568 0.11565 2.95769 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.301295 0.001800 NO RMS Displacement 0.049404 0.001200 NO Predicted change in Energy=-2.456800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.413862 1.117434 -0.335966 2 6 0 -3.417620 -0.335769 -0.351751 3 6 0 -2.183664 -1.026890 0.020783 4 6 0 -1.062376 -0.347380 0.338797 5 6 0 -1.059192 1.104383 0.355108 6 6 0 -2.177645 1.795493 0.052069 7 6 0 -4.588609 1.819984 -0.465233 8 6 0 -4.597463 -1.031156 -0.497632 9 1 0 -2.205377 -2.116865 0.010627 10 1 0 -0.134665 -0.858273 0.595095 11 1 0 -0.129537 1.605443 0.623337 12 1 0 -2.195157 2.885488 0.064297 13 1 0 -5.411189 1.550315 -1.119199 14 16 0 -5.719007 0.367541 1.037487 15 1 0 -4.640752 2.865070 -0.176454 16 8 0 -7.072506 0.419436 0.586260 17 8 0 -5.242848 0.311545 2.377236 18 1 0 -4.648753 -2.083091 -0.231516 19 1 0 -5.415592 -0.758119 -1.154638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453294 0.000000 3 C 2.497755 1.462558 0.000000 4 C 2.851398 2.454418 1.349131 0.000000 5 C 2.454023 2.852345 2.432804 1.451858 0.000000 6 C 1.462385 2.498578 2.822563 2.432682 1.349223 7 C 1.374888 2.455884 3.758279 4.216426 3.693485 8 C 2.458350 1.377270 2.468846 3.696486 4.219841 9 H 3.470051 2.184755 1.090239 2.131954 3.436401 10 H 3.939977 3.456489 2.134634 1.089655 2.182742 11 H 3.456184 3.940888 3.392887 2.182812 1.089617 12 H 2.184369 3.470449 3.912637 3.436565 2.132445 13 H 2.188643 2.849668 4.284678 4.963786 4.616527 14 S 2.786109 2.778671 3.934053 4.762719 4.766808 15 H 2.141246 3.431057 4.606900 4.836330 4.026183 16 O 3.837105 3.848168 5.129562 6.063903 6.056611 17 O 3.369883 3.346318 4.086916 4.697421 4.713871 18 H 3.432087 2.140859 2.693674 4.024929 4.836225 19 H 2.862664 2.194288 3.449523 4.620557 4.972572 6 7 8 9 10 6 C 0.000000 7 C 2.465958 0.000000 8 C 3.761335 2.851338 0.000000 9 H 3.912676 4.626555 2.675662 0.000000 10 H 3.392804 5.304240 4.597881 2.492691 0.000000 11 H 2.134763 4.595034 5.307598 4.305823 2.463883 12 H 1.090204 2.672885 4.628924 5.002652 4.306172 13 H 3.447867 1.084911 2.777137 5.000195 6.048289 14 S 3.943519 2.376038 2.360256 4.424061 5.734388 15 H 2.695016 1.085503 3.909681 5.548489 5.896048 16 O 5.112588 3.039230 3.066738 5.518435 7.054520 17 O 4.123588 3.283755 3.237937 4.552389 5.535164 18 H 4.607625 3.910528 1.086285 2.455577 4.749785 19 H 4.296670 2.793885 1.084224 3.675529 5.564152 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 H 5.561953 3.677800 0.000000 14 S 5.739869 4.438995 2.478911 0.000000 15 H 4.751566 2.457501 1.791905 2.978915 0.000000 16 O 7.043636 5.490209 2.635802 1.427676 3.532179 17 O 5.558443 4.611214 3.713213 1.422952 3.661195 18 H 5.895708 5.549272 3.817188 2.959968 4.948473 19 H 6.057227 5.013270 2.308710 2.482858 3.832065 16 17 18 19 16 O 0.000000 17 O 2.562593 0.000000 18 H 3.578544 3.590657 0.000000 19 H 2.676328 3.694342 1.787665 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 0.671076 0.744148 -0.609060 2 6 0 0.668371 -0.708778 -0.641648 3 6 0 1.824816 -1.407502 -0.081741 4 6 0 2.880397 -0.734762 0.421569 5 6 0 2.882449 0.716720 0.454567 6 6 0 1.828705 1.414339 -0.018036 7 6 0 -0.466391 1.451463 -0.919204 8 6 0 -0.472928 -1.399112 -0.984792 9 1 0 1.803870 -2.497234 -0.107588 10 1 0 3.753700 -1.251112 0.819152 11 1 0 3.756820 1.212121 0.875660 12 1 0 1.810609 2.504180 0.003493 13 1 0 -1.172288 1.191358 -1.700925 14 16 0 -1.827129 -0.014098 0.363793 15 1 0 -0.563566 2.493467 -0.630927 16 8 0 -3.089454 0.046651 -0.300363 17 8 0 -1.574654 -0.086156 1.762312 18 1 0 -0.567833 -2.453749 -0.742409 19 1 0 -1.173357 -1.116526 -1.762664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0045949 0.6902409 0.6433909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9051897347 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.012414 -0.006173 -0.001460 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.460869073089E-02 A.U. after 17 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406921 0.003463838 0.000688914 2 6 -0.000505974 -0.004325240 -0.000114996 3 6 -0.006892433 -0.002072760 -0.001808277 4 6 0.004838923 0.004729625 0.001466722 5 6 0.004658454 -0.004639579 0.001341675 6 6 -0.006187286 0.002014227 -0.001820488 7 6 0.000526246 0.000073513 0.001274879 8 6 0.002050679 -0.000385176 0.001566919 9 1 -0.000154877 -0.000013906 -0.000016435 10 1 0.000085928 0.000087167 0.000013000 11 1 0.000098123 -0.000088862 -0.000000495 12 1 -0.000109344 0.000013615 0.000052643 13 1 0.000410281 -0.001501461 0.000032654 14 16 -0.000790731 0.000511171 -0.002571623 15 1 -0.000268775 -0.000072803 -0.000377542 16 8 -0.000004874 -0.000504846 0.000614461 17 8 0.001489189 0.000097844 -0.000193729 18 1 -0.000177752 0.000184086 -0.000195993 19 1 0.000527300 0.002429547 0.000047712 ------------------------------------------------------------------- Cartesian Forces: Max 0.006892433 RMS 0.002108546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005871398 RMS 0.000996693 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06886 -0.00336 0.00562 0.00818 0.01140 Eigenvalues --- 0.01238 0.01586 0.01712 0.02095 0.02268 Eigenvalues --- 0.02354 0.02601 0.02695 0.02730 0.03011 Eigenvalues --- 0.03231 0.03876 0.04162 0.04383 0.04644 Eigenvalues --- 0.04883 0.05637 0.05809 0.07941 0.10124 Eigenvalues --- 0.10747 0.10864 0.10915 0.11070 0.11334 Eigenvalues --- 0.14711 0.15174 0.15545 0.24318 0.24492 Eigenvalues --- 0.25533 0.25907 0.26223 0.26402 0.27460 Eigenvalues --- 0.28106 0.28345 0.36041 0.36839 0.47034 Eigenvalues --- 0.48155 0.49470 0.52010 0.53559 0.53768 Eigenvalues --- 0.69940 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.59179 -0.48959 -0.22212 -0.21722 0.17790 A31 D24 A35 D10 D13 1 0.17772 0.17627 -0.15578 -0.12436 -0.11947 RFO step: Lambda0=4.044563179D-05 Lambda=-5.38080718D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.09959889 RMS(Int)= 0.01493248 Iteration 2 RMS(Cart)= 0.01556675 RMS(Int)= 0.00138931 Iteration 3 RMS(Cart)= 0.00028610 RMS(Int)= 0.00135986 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00135986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74633 0.00217 0.00000 0.04431 0.04305 2.78937 R2 2.76351 -0.00175 0.00000 -0.03597 -0.03620 2.72730 R3 2.59816 -0.00128 0.00000 0.00598 0.00462 2.60278 R4 2.76383 -0.00225 0.00000 -0.03467 -0.03466 2.72918 R5 2.60266 -0.00296 0.00000 -0.03625 -0.03577 2.56689 R6 2.54949 0.00587 0.00000 0.04702 0.04728 2.59677 R7 2.06025 0.00002 0.00000 -0.00224 -0.00224 2.05801 R8 2.74361 -0.00197 0.00000 -0.03103 -0.03079 2.71283 R9 2.05915 0.00004 0.00000 -0.00116 -0.00116 2.05798 R10 2.54966 0.00566 0.00000 0.04794 0.04792 2.59759 R11 2.05908 0.00004 0.00000 -0.00082 -0.00082 2.05825 R12 2.06019 0.00002 0.00000 -0.00197 -0.00197 2.05821 R13 2.05018 0.00004 0.00000 0.00566 0.00566 2.05584 R14 4.49006 -0.00141 0.00000 -0.09703 -0.09475 4.39531 R15 2.05130 -0.00016 0.00000 -0.00556 -0.00556 2.04574 R16 4.46024 -0.00136 0.00000 0.06762 0.06655 4.52678 R17 2.05278 -0.00022 0.00000 -0.01544 -0.01544 2.03734 R18 2.04889 0.00019 0.00000 0.01025 0.01025 2.05913 R19 2.69792 -0.00021 0.00000 -0.00509 -0.00509 2.69283 R20 2.68899 0.00031 0.00000 0.00578 0.00578 2.69477 A1 2.05862 0.00033 0.00000 0.00054 0.00178 2.06040 A2 2.10334 -0.00038 0.00000 -0.02634 -0.02934 2.07400 A3 2.10634 0.00006 0.00000 0.02382 0.02534 2.13168 A4 2.05733 0.00053 0.00000 0.00543 0.00498 2.06231 A5 2.10393 -0.00003 0.00000 -0.03279 -0.03442 2.06951 A6 2.10732 -0.00052 0.00000 0.03181 0.03350 2.14081 A7 2.12146 -0.00010 0.00000 -0.00557 -0.00572 2.11574 A8 2.04121 -0.00011 0.00000 0.01016 0.01023 2.05144 A9 2.12033 0.00021 0.00000 -0.00456 -0.00450 2.11583 A10 2.10378 -0.00033 0.00000 0.00100 0.00110 2.10488 A11 2.12574 0.00029 0.00000 -0.00931 -0.00937 2.11637 A12 2.05366 0.00005 0.00000 0.00834 0.00828 2.06194 A13 2.10349 -0.00034 0.00000 0.00292 0.00273 2.10622 A14 2.05382 0.00005 0.00000 0.00764 0.00773 2.06155 A15 2.12587 0.00030 0.00000 -0.01056 -0.01047 2.11540 A16 2.12099 -0.00008 0.00000 -0.00396 -0.00461 2.11638 A17 2.04090 -0.00005 0.00000 0.01191 0.01219 2.05308 A18 2.12108 0.00014 0.00000 -0.00767 -0.00738 2.11370 A19 2.18645 -0.00055 0.00000 -0.05247 -0.05296 2.13349 A20 1.60548 -0.00001 0.00000 -0.02272 -0.02526 1.58021 A21 2.10365 0.00017 0.00000 0.02670 0.02717 2.13081 A22 1.43899 -0.00040 0.00000 0.05410 0.05619 1.49518 A23 1.94255 0.00043 0.00000 0.02152 0.02186 1.96440 A24 1.97950 0.00010 0.00000 -0.03102 -0.03001 1.94949 A25 1.60977 0.00029 0.00000 -0.05719 -0.05998 1.54980 A26 2.09837 -0.00010 0.00000 0.05818 0.05760 2.15597 A27 2.19376 -0.00063 0.00000 -0.08288 -0.08519 2.10857 A28 1.97370 0.00003 0.00000 0.00705 0.01099 1.98469 A29 1.45688 -0.00079 0.00000 -0.04170 -0.04725 1.40963 A30 1.93551 0.00084 0.00000 0.05052 0.05089 1.98640 A31 1.29204 0.00021 0.00000 -0.02384 -0.02762 1.26442 A32 1.80177 0.00023 0.00000 0.10688 0.10673 1.90850 A33 2.04916 -0.00041 0.00000 -0.11243 -0.11180 1.93736 A34 1.84052 0.00000 0.00000 0.04517 0.04602 1.88654 A35 2.01534 -0.00044 0.00000 -0.02324 -0.02691 1.98843 A36 2.23477 0.00035 0.00000 0.00280 0.00406 2.23883 D1 -0.00076 0.00006 0.00000 0.00481 0.00588 0.00513 D2 2.95937 -0.00010 0.00000 0.03563 0.03600 2.99537 D3 -2.95907 0.00000 0.00000 0.01423 0.01597 -2.94310 D4 0.00105 -0.00015 0.00000 0.04506 0.04609 0.04715 D5 0.02900 -0.00005 0.00000 -0.00877 -0.00927 0.01973 D6 -3.13505 0.00002 0.00000 0.00523 0.00541 -3.12963 D7 2.98699 -0.00005 0.00000 -0.02372 -0.02580 2.96119 D8 -0.17706 0.00003 0.00000 -0.00972 -0.01112 -0.18818 D9 -0.67236 0.00042 0.00000 0.00751 0.00784 -0.66452 D10 0.76147 -0.00003 0.00000 0.06102 0.06133 0.82280 D11 2.83534 0.00015 0.00000 0.01728 0.01640 2.85175 D12 2.65755 0.00034 0.00000 0.01984 0.02116 2.67871 D13 -2.19181 -0.00011 0.00000 0.07335 0.07466 -2.11716 D14 -0.11794 0.00007 0.00000 0.02961 0.02973 -0.08821 D15 -0.02799 -0.00003 0.00000 0.00552 0.00458 -0.02342 D16 3.13422 -0.00006 0.00000 0.00405 0.00370 3.13793 D17 -2.98775 0.00007 0.00000 -0.01833 -0.01933 -3.00708 D18 0.17447 0.00004 0.00000 -0.01980 -0.02020 0.15426 D19 -0.76933 0.00022 0.00000 -0.08139 -0.07908 -0.84841 D20 -2.83721 0.00002 0.00000 -0.07180 -0.06975 -2.90696 D21 0.68918 -0.00052 0.00000 -0.17040 -0.16754 0.52163 D22 2.18557 0.00017 0.00000 -0.05269 -0.05093 2.13463 D23 0.11769 -0.00003 0.00000 -0.04310 -0.04161 0.07608 D24 -2.63911 -0.00057 0.00000 -0.14170 -0.13940 -2.77851 D25 0.02927 -0.00002 0.00000 -0.01216 -0.01198 0.01729 D26 -3.11709 0.00000 0.00000 -0.00713 -0.00678 -3.12388 D27 -3.13388 0.00001 0.00000 -0.01046 -0.01090 3.13841 D28 0.00294 0.00002 0.00000 -0.00543 -0.00571 -0.00276 D29 -0.00031 0.00001 0.00000 0.00814 0.00861 0.00830 D30 3.13637 0.00002 0.00000 0.00797 0.00799 -3.13883 D31 -3.13732 0.00000 0.00000 0.00336 0.00362 -3.13370 D32 -0.00064 0.00000 0.00000 0.00319 0.00300 0.00236 D33 -0.02919 0.00003 0.00000 0.00252 0.00225 -0.02695 D34 3.13589 -0.00004 0.00000 -0.01238 -0.01319 3.12269 D35 3.11751 0.00002 0.00000 0.00265 0.00284 3.12035 D36 -0.00059 -0.00005 0.00000 -0.01225 -0.01260 -0.01320 D37 -0.84444 0.00002 0.00000 -0.08068 -0.08100 -0.92544 D38 -2.63441 0.00004 0.00000 -0.09837 -0.09813 -2.73254 D39 1.08977 -0.00033 0.00000 -0.10535 -0.10362 0.98615 D40 1.34300 -0.00051 0.00000 -0.13332 -0.13395 1.20904 D41 -0.44697 -0.00050 0.00000 -0.15101 -0.15108 -0.59805 D42 -3.00598 -0.00087 0.00000 -0.15800 -0.15657 3.12063 D43 -3.02046 -0.00021 0.00000 -0.08806 -0.08897 -3.10943 D44 1.47276 -0.00019 0.00000 -0.10575 -0.10610 1.36666 D45 -1.08625 -0.00056 0.00000 -0.11274 -0.11159 -1.19784 D46 0.84381 0.00018 0.00000 0.10487 0.10711 0.95092 D47 2.58332 0.00047 0.00000 0.20225 0.20373 2.78705 D48 -1.13199 0.00050 0.00000 0.23692 0.23779 -0.89419 D49 3.01418 0.00023 0.00000 0.14245 0.14379 -3.12521 D50 -1.52949 0.00052 0.00000 0.23984 0.24041 -1.28908 D51 1.03838 0.00056 0.00000 0.27451 0.27447 1.31286 D52 -1.34970 0.00082 0.00000 0.18046 0.18006 -1.16964 D53 0.38982 0.00111 0.00000 0.27784 0.27668 0.66650 D54 2.95769 0.00114 0.00000 0.31251 0.31075 -3.01475 Item Value Threshold Converged? Maximum Force 0.005871 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.611922 0.001800 NO RMS Displacement 0.111087 0.001200 NO Predicted change in Energy=-4.218614D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.425348 1.113171 -0.358023 2 6 0 -3.422001 -0.362850 -0.369799 3 6 0 -2.216821 -1.045030 0.040002 4 6 0 -1.091632 -0.345840 0.405201 5 6 0 -1.092378 1.089721 0.408776 6 6 0 -2.220733 1.791333 0.056591 7 6 0 -4.622685 1.775913 -0.513584 8 6 0 -4.593964 -1.013469 -0.589553 9 1 0 -2.226697 -2.134000 0.030799 10 1 0 -0.177400 -0.859726 0.698642 11 1 0 -0.177677 1.602787 0.702718 12 1 0 -2.234425 2.880273 0.073657 13 1 0 -5.396319 1.424858 -1.193135 14 16 0 -5.621907 0.385751 1.060841 15 1 0 -4.739216 2.820929 -0.256096 16 8 0 -7.030244 0.363458 0.844820 17 8 0 -4.919033 0.429756 2.300813 18 1 0 -4.732318 -2.067705 -0.411284 19 1 0 -5.375019 -0.564739 -1.202676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476072 0.000000 3 C 2.505353 1.444218 0.000000 4 C 2.856126 2.455918 1.374150 0.000000 5 C 2.455866 2.853644 2.440804 1.435565 0.000000 6 C 1.443227 2.503070 2.836414 2.442111 1.374583 7 C 1.377332 2.456955 3.748648 4.220704 3.712772 8 C 2.437595 1.358342 2.459297 3.701566 4.204898 9 H 3.483112 2.173983 1.089054 2.150829 3.438302 10 H 3.944366 3.451939 2.151135 1.089039 2.172912 11 H 3.451414 3.942037 3.407085 2.172780 1.089181 12 H 2.174234 3.482074 3.925487 3.438562 2.150036 13 H 2.163166 2.787780 4.210722 4.921421 4.604600 14 S 2.714257 2.728868 3.831953 4.635568 4.630054 15 H 2.157099 3.447381 4.625558 4.875512 4.091279 16 O 3.873523 3.875854 5.079431 5.996957 5.997987 17 O 3.125310 3.162514 3.819452 4.340956 4.319565 18 H 3.439328 2.150623 2.752680 4.109266 4.887842 19 H 2.707405 2.132774 3.427703 4.580458 4.865699 6 7 8 9 10 6 C 0.000000 7 C 2.468748 0.000000 8 C 3.730501 2.790564 0.000000 9 H 3.925422 4.617849 2.691538 0.000000 10 H 3.408159 5.308168 4.603164 2.503878 0.000000 11 H 2.151071 4.611666 5.293235 4.314340 2.462516 12 H 1.089160 2.695969 4.600924 5.014462 4.313879 13 H 3.432269 1.087905 2.636953 4.920365 6.002937 14 S 3.814731 2.325900 2.395471 4.351733 5.596879 15 H 2.738722 1.082561 3.851610 5.562948 5.938763 16 O 5.078537 3.104292 3.144649 5.474851 6.962688 17 O 3.764472 3.133814 3.246965 4.355971 5.168443 18 H 4.628082 3.846541 1.078116 2.545186 4.841325 19 H 4.133564 2.553332 1.089645 3.727731 5.542317 11 12 13 14 15 11 H 0.000000 12 H 2.501580 0.000000 13 H 5.555190 3.704128 0.000000 14 S 5.590087 4.321135 2.492196 0.000000 15 H 4.817762 2.527100 1.805226 2.905781 0.000000 16 O 6.965185 5.470734 2.819493 1.424982 3.535533 17 O 5.139101 4.262907 3.664110 1.426008 3.505400 18 H 5.954684 5.563912 3.640080 2.996325 4.891102 19 H 5.944834 4.833266 1.989733 2.467365 3.572535 16 17 18 19 16 O 0.000000 17 O 2.565448 0.000000 18 H 3.573348 3.691564 0.000000 19 H 2.791694 3.670338 1.816115 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 0.623908 0.697764 -0.703641 2 6 0 0.638660 -0.776613 -0.634486 3 6 0 1.767466 -1.418052 -0.001938 4 6 0 2.815462 -0.683746 0.498848 5 6 0 2.804847 0.749840 0.424221 6 6 0 1.742568 1.414871 -0.140381 7 6 0 -0.537572 1.333293 -1.083258 8 6 0 -0.479018 -1.455472 -1.001963 9 1 0 1.766245 -2.506023 0.046614 10 1 0 3.674513 -1.167649 0.961313 11 1 0 3.657622 1.291382 0.831434 12 1 0 1.719269 2.502871 -0.184924 13 1 0 -1.190648 0.935349 -1.856996 14 16 0 -1.766041 0.013029 0.385611 15 1 0 -0.700446 2.388539 -0.904745 16 8 0 -3.121733 -0.041809 -0.049897 17 8 0 -1.270196 0.132813 1.717260 18 1 0 -0.637191 -2.500828 -0.790904 19 1 0 -1.155199 -1.051445 -1.754870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9896299 0.7208424 0.6757152 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0666205063 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999150 0.038869 -0.013405 -0.002960 Ang= 4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.649126570664E-02 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0002 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 -0.001499566 -0.007667269 0.000287201 2 6 0.011509698 0.016338052 -0.001473688 3 6 0.020646265 0.006839006 0.006114660 4 6 -0.014903260 -0.013829769 -0.005429544 5 6 -0.014833591 0.013806607 -0.004456838 6 6 0.019076798 -0.006977544 0.006410904 7 6 0.000771239 -0.001126601 -0.000544139 8 6 -0.014404608 -0.002287792 -0.001483260 9 1 0.000535687 0.000141513 0.000416300 10 1 -0.000475191 -0.000461524 -0.000017047 11 1 -0.000483544 0.000443104 -0.000071912 12 1 0.000640169 -0.000151849 -0.000150093 13 1 -0.001386882 0.001558175 0.000386251 14 16 -0.002602611 0.000293959 0.003075433 15 1 0.000833922 0.000230680 -0.000513884 16 8 -0.000259968 0.000199977 -0.000532456 17 8 -0.000716412 -0.000428982 -0.000094542 18 1 0.000101765 -0.001477417 -0.000023806 19 1 -0.002549913 -0.005442326 -0.001899541 ------------------------------------------------------------------- Cartesian Forces: Max 0.020646265 RMS 0.006732943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018566421 RMS 0.003375627 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06769 0.00235 0.00619 0.00798 0.01131 Eigenvalues --- 0.01238 0.01618 0.01719 0.02096 0.02315 Eigenvalues --- 0.02366 0.02600 0.02715 0.02732 0.03009 Eigenvalues --- 0.03306 0.03715 0.04162 0.04360 0.04720 Eigenvalues --- 0.04822 0.05606 0.05812 0.07983 0.10144 Eigenvalues --- 0.10645 0.10913 0.10957 0.11072 0.11261 Eigenvalues --- 0.14704 0.15190 0.15554 0.24315 0.24499 Eigenvalues --- 0.25507 0.25932 0.26244 0.26401 0.27529 Eigenvalues --- 0.28107 0.28632 0.35981 0.37335 0.47032 Eigenvalues --- 0.48595 0.49471 0.52015 0.53563 0.53844 Eigenvalues --- 0.70095 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 A31 1 0.59538 0.48676 0.22140 0.21807 -0.18408 D21 D24 A35 D10 D13 1 -0.18064 -0.17996 0.14323 0.12961 0.12628 RFO step: Lambda0=7.133056015D-05 Lambda=-4.65255170D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03869287 RMS(Int)= 0.00093650 Iteration 2 RMS(Cart)= 0.00098668 RMS(Int)= 0.00030419 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00030419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78937 -0.00682 0.00000 -0.03484 -0.03511 2.75427 R2 2.72730 0.00497 0.00000 0.02591 0.02588 2.75318 R3 2.60278 0.00296 0.00000 0.00541 0.00521 2.60799 R4 2.72918 0.00606 0.00000 0.02504 0.02505 2.75423 R5 2.56689 0.01795 0.00000 0.03987 0.03985 2.60674 R6 2.59677 -0.01857 0.00000 -0.04058 -0.04055 2.55622 R7 2.05801 -0.00015 0.00000 0.00121 0.00121 2.05922 R8 2.71283 0.00540 0.00000 0.02502 0.02504 2.73786 R9 2.05798 -0.00019 0.00000 0.00103 0.00103 2.05901 R10 2.59759 -0.01825 0.00000 -0.04045 -0.04046 2.55712 R11 2.05825 -0.00022 0.00000 0.00085 0.00085 2.05910 R12 2.05821 -0.00016 0.00000 0.00122 0.00122 2.05943 R13 2.05584 0.00024 0.00000 -0.00061 -0.00061 2.05523 R14 4.39531 0.00274 0.00000 0.01402 0.01445 4.40976 R15 2.04574 0.00001 0.00000 0.00068 0.00068 2.04642 R16 4.52678 0.00235 0.00000 -0.01162 -0.01175 4.51503 R17 2.03734 0.00143 0.00000 0.00811 0.00811 2.04546 R18 2.05913 0.00066 0.00000 -0.00489 -0.00489 2.05424 R19 2.69283 0.00033 0.00000 0.00003 0.00003 2.69286 R20 2.69477 -0.00045 0.00000 -0.00226 -0.00226 2.69250 A1 2.06040 -0.00133 0.00000 -0.00164 -0.00144 2.05895 A2 2.07400 0.00052 0.00000 0.00933 0.00890 2.08290 A3 2.13168 0.00081 0.00000 -0.00835 -0.00817 2.12351 A4 2.06231 -0.00137 0.00000 -0.00010 -0.00022 2.06209 A5 2.06951 -0.00104 0.00000 0.01088 0.01046 2.07997 A6 2.14081 0.00236 0.00000 -0.01418 -0.01394 2.12687 A7 2.11574 0.00005 0.00000 0.00006 0.00006 2.11580 A8 2.05144 0.00063 0.00000 -0.00620 -0.00620 2.04524 A9 2.11583 -0.00068 0.00000 0.00615 0.00615 2.12198 A10 2.10488 0.00117 0.00000 0.00057 0.00057 2.10545 A11 2.11637 -0.00123 0.00000 0.00652 0.00651 2.12288 A12 2.06194 0.00005 0.00000 -0.00709 -0.00710 2.05484 A13 2.10622 0.00118 0.00000 0.00002 -0.00003 2.10619 A14 2.06155 0.00005 0.00000 -0.00690 -0.00687 2.05468 A15 2.11540 -0.00123 0.00000 0.00688 0.00690 2.12230 A16 2.11638 0.00028 0.00000 0.00089 0.00080 2.11718 A17 2.05308 0.00043 0.00000 -0.00771 -0.00768 2.04541 A18 2.11370 -0.00072 0.00000 0.00676 0.00680 2.12049 A19 2.13349 0.00163 0.00000 0.01467 0.01491 2.14840 A20 1.58021 0.00245 0.00000 0.02840 0.02775 1.60796 A21 2.13081 -0.00166 0.00000 -0.01839 -0.01866 2.11216 A22 1.49518 -0.00125 0.00000 -0.03057 -0.03040 1.46478 A23 1.96440 -0.00030 0.00000 -0.00009 -0.00001 1.96439 A24 1.94949 -0.00002 0.00000 0.01423 0.01478 1.96427 A25 1.54980 -0.00016 0.00000 0.02870 0.02789 1.57769 A26 2.15597 0.00024 0.00000 -0.03074 -0.03101 2.12496 A27 2.10857 0.00153 0.00000 0.04960 0.04887 2.15744 A28 1.98469 0.00042 0.00000 0.00282 0.00386 1.98856 A29 1.40963 0.00171 0.00000 0.03036 0.02891 1.43854 A30 1.98640 -0.00219 0.00000 -0.03174 -0.03181 1.95459 A31 1.26442 -0.00029 0.00000 0.00861 0.00804 1.27246 A32 1.90850 0.00154 0.00000 0.00125 0.00126 1.90976 A33 1.93736 -0.00131 0.00000 -0.00955 -0.00927 1.92808 A34 1.88654 -0.00014 0.00000 -0.01115 -0.01112 1.87543 A35 1.98843 0.00024 0.00000 0.00004 0.00025 1.98868 A36 2.23883 -0.00008 0.00000 0.00961 0.00950 2.24832 D1 0.00513 0.00008 0.00000 0.00932 0.00949 0.01462 D2 2.99537 -0.00006 0.00000 -0.01617 -0.01631 2.97906 D3 -2.94310 -0.00006 0.00000 0.01397 0.01444 -2.92866 D4 0.04715 -0.00020 0.00000 -0.01152 -0.01137 0.03578 D5 0.01973 -0.00002 0.00000 -0.00272 -0.00282 0.01691 D6 -3.12963 -0.00019 0.00000 -0.01054 -0.01050 -3.14014 D7 2.96119 0.00009 0.00000 -0.00543 -0.00586 2.95533 D8 -0.18818 -0.00008 0.00000 -0.01325 -0.01354 -0.20172 D9 -0.66452 -0.00059 0.00000 -0.00942 -0.00951 -0.67403 D10 0.82280 -0.00059 0.00000 -0.02828 -0.02838 0.79442 D11 2.85175 0.00057 0.00000 0.00323 0.00280 2.85455 D12 2.67871 -0.00049 0.00000 -0.00546 -0.00525 2.67345 D13 -2.11716 -0.00050 0.00000 -0.02432 -0.02412 -2.14128 D14 -0.08821 0.00067 0.00000 0.00719 0.00706 -0.08115 D15 -0.02342 -0.00015 0.00000 -0.01217 -0.01237 -0.03579 D16 3.13793 -0.00025 0.00000 -0.01313 -0.01322 3.12470 D17 -3.00708 0.00033 0.00000 0.01206 0.01187 -2.99521 D18 0.15426 0.00023 0.00000 0.01110 0.01102 0.16529 D19 -0.84841 0.00055 0.00000 0.03396 0.03441 -0.81400 D20 -2.90696 0.00007 0.00000 0.01933 0.01991 -2.88705 D21 0.52163 0.00224 0.00000 0.08009 0.08079 0.60242 D22 2.13463 0.00004 0.00000 0.00868 0.00897 2.14360 D23 0.07608 -0.00043 0.00000 -0.00595 -0.00553 0.07056 D24 -2.77851 0.00173 0.00000 0.05481 0.05535 -2.72316 D25 0.01729 0.00019 0.00000 0.00815 0.00817 0.02547 D26 -3.12388 -0.00004 0.00000 0.00164 0.00167 -3.12221 D27 3.13841 0.00031 0.00000 0.00901 0.00892 -3.13586 D28 -0.00276 0.00007 0.00000 0.00249 0.00241 -0.00035 D29 0.00830 -0.00008 0.00000 -0.00108 -0.00101 0.00730 D30 -3.13883 -0.00009 0.00000 -0.00092 -0.00093 -3.13976 D31 -3.13370 0.00014 0.00000 0.00524 0.00525 -3.12845 D32 0.00236 0.00013 0.00000 0.00539 0.00533 0.00768 D33 -0.02695 -0.00001 0.00000 -0.00154 -0.00163 -0.02858 D34 3.12269 0.00016 0.00000 0.00662 0.00645 3.12914 D35 3.12035 0.00000 0.00000 -0.00166 -0.00166 3.11869 D36 -0.01320 0.00017 0.00000 0.00650 0.00642 -0.00677 D37 -0.92544 -0.00101 0.00000 0.03464 0.03471 -0.89073 D38 -2.73254 -0.00040 0.00000 0.04460 0.04477 -2.68776 D39 0.98615 -0.00057 0.00000 0.03912 0.03914 1.02529 D40 1.20904 0.00047 0.00000 0.04811 0.04804 1.25709 D41 -0.59805 0.00108 0.00000 0.05808 0.05810 -0.53995 D42 3.12063 0.00091 0.00000 0.05260 0.05247 -3.11008 D43 -3.10943 -0.00035 0.00000 0.03699 0.03682 -3.07262 D44 1.36666 0.00025 0.00000 0.04695 0.04688 1.41353 D45 -1.19784 0.00008 0.00000 0.04148 0.04125 -1.15660 D46 0.95092 -0.00222 0.00000 -0.04859 -0.04810 0.90281 D47 2.78705 -0.00060 0.00000 -0.04241 -0.04215 2.74491 D48 -0.89419 -0.00061 0.00000 -0.04116 -0.04075 -0.93494 D49 -3.12521 -0.00191 0.00000 -0.06734 -0.06708 3.09089 D50 -1.28908 -0.00029 0.00000 -0.06115 -0.06112 -1.35020 D51 1.31286 -0.00030 0.00000 -0.05991 -0.05972 1.25314 D52 -1.16964 -0.00360 0.00000 -0.08961 -0.08976 -1.25940 D53 0.66650 -0.00198 0.00000 -0.08342 -0.08381 0.58269 D54 -3.01475 -0.00199 0.00000 -0.08218 -0.08241 -3.09716 Item Value Threshold Converged? Maximum Force 0.018566 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.175443 0.001800 NO RMS Displacement 0.038369 0.001200 NO Predicted change in Energy=-2.498627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416123 1.112487 -0.352364 2 6 0 -3.413680 -0.344869 -0.372327 3 6 0 -2.196964 -1.036066 0.035210 4 6 0 -1.083972 -0.350480 0.383055 5 6 0 -1.081313 1.098314 0.389863 6 6 0 -2.194162 1.792294 0.056650 7 6 0 -4.612003 1.788607 -0.484167 8 6 0 -4.602869 -1.016696 -0.565457 9 1 0 -2.217756 -2.125547 0.029834 10 1 0 -0.165422 -0.860583 0.671593 11 1 0 -0.158573 1.602196 0.676131 12 1 0 -2.210461 2.881914 0.068330 13 1 0 -5.405293 1.466857 -1.154989 14 16 0 -5.674955 0.383848 1.046262 15 1 0 -4.694513 2.834236 -0.214777 16 8 0 -7.073251 0.357095 0.772997 17 8 0 -5.011874 0.427450 2.306622 18 1 0 -4.698880 -2.075185 -0.360531 19 1 0 -5.403755 -0.651283 -1.203225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457494 0.000000 3 C 2.500568 1.457476 0.000000 4 C 2.849569 2.449117 1.352692 0.000000 5 C 2.449988 2.846690 2.434345 1.448813 0.000000 6 C 1.456921 2.497741 2.828443 2.435271 1.353171 7 C 1.380087 2.449532 3.752458 4.216014 3.702189 8 C 2.446875 1.379428 2.479829 3.704883 4.217495 9 H 3.473762 2.182380 1.089693 2.135672 3.437209 10 H 3.938090 3.450639 2.136105 1.089584 2.180712 11 H 3.450978 3.935231 3.395032 2.180643 1.089631 12 H 2.182081 3.471893 3.918143 3.437499 2.135318 13 H 2.174071 2.803825 4.239643 4.933773 4.606430 14 S 2.754885 2.767091 3.890348 4.696404 4.694984 15 H 2.148867 3.431044 4.612969 4.851374 4.053915 16 O 3.900211 3.898331 5.124783 6.043525 6.049754 17 O 3.175831 3.213638 3.901911 4.442263 4.424176 18 H 3.436100 2.155429 2.737875 4.073707 4.870419 19 H 2.790257 2.178229 3.459088 4.611648 4.927731 6 7 8 9 10 6 C 0.000000 7 C 2.477590 0.000000 8 C 3.752241 2.806496 0.000000 9 H 3.918004 4.617058 2.696792 0.000000 10 H 3.395835 5.303402 4.609295 2.494807 0.000000 11 H 2.136238 4.605874 5.305837 4.307436 2.462793 12 H 1.089804 2.695919 4.617842 5.007614 4.307249 13 H 3.447512 1.087582 2.675719 4.946673 6.017444 14 S 3.883166 2.333545 2.389253 4.391175 5.660737 15 H 2.722328 1.082921 3.867952 5.549199 5.911853 16 O 5.135997 3.112464 3.127547 5.503784 7.015064 17 O 3.855473 3.130679 3.240629 4.416860 5.274509 18 H 4.626559 3.866746 1.082410 2.512150 4.805495 19 H 4.226091 2.664016 1.087058 3.720817 5.567664 11 12 13 14 15 11 H 0.000000 12 H 2.493460 0.000000 13 H 5.558722 3.702141 0.000000 14 S 5.661434 4.381713 2.468022 0.000000 15 H 4.783972 2.500588 1.805251 2.925045 0.000000 16 O 7.026552 5.524310 2.780429 1.424999 3.573559 17 O 5.252909 4.345372 3.635642 1.424810 3.500113 18 H 5.933986 5.563181 3.698141 2.996437 4.911586 19 H 6.010165 4.929246 2.118690 2.491032 3.691734 16 17 18 19 16 O 0.000000 17 O 2.570259 0.000000 18 H 3.583087 3.670811 0.000000 19 H 2.776598 3.692730 1.798465 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 0.647944 0.694273 -0.687688 2 6 0 0.657814 -0.761935 -0.627263 3 6 0 1.796452 -1.416180 0.004958 4 6 0 2.838104 -0.700107 0.486598 5 6 0 2.835384 0.746908 0.414480 6 6 0 1.787491 1.409113 -0.128176 7 6 0 -0.513842 1.348468 -1.043949 8 6 0 -0.483665 -1.456870 -0.969190 9 1 0 1.779984 -2.504554 0.055963 10 1 0 3.700711 -1.183354 0.944390 11 1 0 3.699504 1.276049 0.815230 12 1 0 1.766338 2.497534 -0.178845 13 1 0 -1.189655 0.982095 -1.813288 14 16 0 -1.802088 0.015447 0.373411 15 1 0 -0.641141 2.405994 -0.848625 16 8 0 -3.139203 -0.042096 -0.115912 17 8 0 -1.347586 0.134146 1.718558 18 1 0 -0.607868 -2.503909 -0.724459 19 1 0 -1.174246 -1.135430 -1.744733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086351 0.7067710 0.6603619 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.1731867657 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000862 0.003847 0.001294 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.431017596583E-02 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001409697 0.001846447 0.001873341 2 6 -0.004793660 -0.003133822 -0.001405049 3 6 -0.003218824 -0.001045235 -0.001843048 4 6 0.002418286 0.001849646 0.000755559 5 6 0.002274247 -0.001665649 0.000644383 6 6 -0.002756093 0.001079014 -0.001194105 7 6 0.002144005 -0.002159333 -0.000509093 8 6 0.003579567 0.003114366 0.001905810 9 1 -0.000115632 -0.000064394 0.000043611 10 1 0.000098420 0.000042231 0.000036375 11 1 0.000055929 -0.000050281 0.000114820 12 1 -0.000086823 0.000069690 -0.000030176 13 1 0.000027167 0.001363617 -0.000033252 14 16 0.002262312 -0.000311528 -0.001013675 15 1 -0.000275821 0.000260142 -0.000193832 16 8 0.000016504 0.000257885 0.000043533 17 8 -0.001174699 -0.000622618 0.000188745 18 1 0.000369725 0.000171899 0.000549174 19 1 0.000585084 -0.001002079 0.000066880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793660 RMS 0.001536812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005475012 RMS 0.000780167 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06351 -0.00081 0.00559 0.00867 0.01097 Eigenvalues --- 0.01239 0.01589 0.01705 0.02104 0.02315 Eigenvalues --- 0.02387 0.02593 0.02729 0.02741 0.03000 Eigenvalues --- 0.03377 0.03593 0.04164 0.04501 0.04778 Eigenvalues --- 0.04929 0.05626 0.05867 0.07978 0.10223 Eigenvalues --- 0.10701 0.10913 0.10982 0.11075 0.11293 Eigenvalues --- 0.14676 0.15216 0.15537 0.24331 0.24506 Eigenvalues --- 0.25523 0.25967 0.26271 0.26399 0.27583 Eigenvalues --- 0.28107 0.29153 0.36076 0.38265 0.47038 Eigenvalues --- 0.49427 0.50225 0.52014 0.53580 0.54181 Eigenvalues --- 0.70483 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 A31 1 -0.58060 -0.50856 -0.23021 -0.20537 0.18852 D21 D24 D10 A35 D13 1 0.16433 0.15700 -0.15236 -0.13603 -0.12752 RFO step: Lambda0=8.411564409D-06 Lambda=-2.31029100D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.09810970 RMS(Int)= 0.01145164 Iteration 2 RMS(Cart)= 0.01175302 RMS(Int)= 0.00169034 Iteration 3 RMS(Cart)= 0.00021503 RMS(Int)= 0.00167647 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00167647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75427 0.00116 0.00000 0.01455 0.01322 2.76749 R2 2.75318 -0.00064 0.00000 0.00343 0.00313 2.75631 R3 2.60799 -0.00236 0.00000 -0.02692 -0.02791 2.58008 R4 2.75423 -0.00102 0.00000 0.00406 0.00395 2.75818 R5 2.60674 -0.00548 0.00000 -0.04413 -0.04408 2.56266 R6 2.55622 0.00303 0.00000 0.01521 0.01552 2.57174 R7 2.05922 0.00007 0.00000 0.00137 0.00137 2.06059 R8 2.73786 -0.00053 0.00000 -0.00665 -0.00623 2.73163 R9 2.05901 0.00007 0.00000 -0.00034 -0.00034 2.05868 R10 2.55712 0.00265 0.00000 0.01325 0.01335 2.57047 R11 2.05910 0.00005 0.00000 -0.00070 -0.00070 2.05840 R12 2.05943 0.00007 0.00000 0.00117 0.00117 2.06060 R13 2.05523 -0.00040 0.00000 -0.00564 -0.00564 2.04960 R14 4.40976 -0.00004 0.00000 0.07032 0.07159 4.48135 R15 2.04642 0.00022 0.00000 0.00858 0.00858 2.05501 R16 4.51503 -0.00124 0.00000 -0.03756 -0.03770 4.47734 R17 2.04546 -0.00010 0.00000 0.00831 0.00831 2.05377 R18 2.05424 -0.00081 0.00000 -0.00842 -0.00842 2.04582 R19 2.69286 -0.00003 0.00000 0.00920 0.00920 2.70205 R20 2.69250 -0.00040 0.00000 -0.00459 -0.00459 2.68791 A1 2.05895 0.00038 0.00000 -0.00207 -0.00125 2.05771 A2 2.08290 -0.00003 0.00000 0.03866 0.03591 2.11881 A3 2.12351 -0.00029 0.00000 -0.03569 -0.03381 2.08970 A4 2.06209 -0.00003 0.00000 -0.01220 -0.01240 2.04969 A5 2.07997 0.00099 0.00000 0.05121 0.04879 2.12876 A6 2.12687 -0.00096 0.00000 -0.04397 -0.04169 2.08518 A7 2.11580 0.00016 0.00000 0.01401 0.01360 2.12940 A8 2.04524 -0.00018 0.00000 -0.00685 -0.00664 2.03860 A9 2.12198 0.00002 0.00000 -0.00714 -0.00695 2.11504 A10 2.10545 -0.00019 0.00000 -0.00436 -0.00421 2.10124 A11 2.12288 0.00019 0.00000 0.00311 0.00304 2.12592 A12 2.05484 0.00001 0.00000 0.00122 0.00115 2.05599 A13 2.10619 -0.00033 0.00000 -0.00653 -0.00662 2.09958 A14 2.05468 0.00008 0.00000 0.00193 0.00197 2.05664 A15 2.12230 0.00025 0.00000 0.00463 0.00466 2.12697 A16 2.11718 0.00002 0.00000 0.01110 0.01026 2.12745 A17 2.04541 -0.00010 0.00000 -0.00738 -0.00705 2.03835 A18 2.12049 0.00008 0.00000 -0.00398 -0.00363 2.11687 A19 2.14840 0.00019 0.00000 0.04357 0.04241 2.19082 A20 1.60796 -0.00083 0.00000 0.00428 0.00314 1.61110 A21 2.11216 0.00040 0.00000 -0.01173 -0.01108 2.10108 A22 1.46478 0.00076 0.00000 -0.05185 -0.04932 1.41546 A23 1.96439 -0.00063 0.00000 -0.02324 -0.02296 1.94143 A24 1.96427 0.00029 0.00000 0.03220 0.03175 1.99602 A25 1.57769 -0.00012 0.00000 0.02464 0.02434 1.60203 A26 2.12496 0.00007 0.00000 -0.01881 -0.01861 2.10635 A27 2.15744 -0.00004 0.00000 0.03375 0.03353 2.19096 A28 1.98856 -0.00007 0.00000 -0.01171 -0.01084 1.97772 A29 1.43854 0.00036 0.00000 -0.00647 -0.00748 1.43106 A30 1.95459 -0.00008 0.00000 -0.01469 -0.01465 1.93995 A31 1.27246 0.00007 0.00000 0.04629 0.04088 1.31334 A32 1.90976 -0.00008 0.00000 -0.10441 -0.10356 1.80619 A33 1.92808 0.00056 0.00000 0.14187 0.13587 2.06395 A34 1.87543 0.00028 0.00000 -0.10799 -0.10717 1.76826 A35 1.98868 -0.00002 0.00000 0.10170 0.09257 2.08125 A36 2.24832 -0.00050 0.00000 -0.03830 -0.03401 2.21431 D1 0.01462 -0.00008 0.00000 0.03493 0.03539 0.05001 D2 2.97906 -0.00021 0.00000 -0.00027 0.00011 2.97917 D3 -2.92866 -0.00036 0.00000 0.03422 0.03459 -2.89407 D4 0.03578 -0.00049 0.00000 -0.00098 -0.00069 0.03509 D5 0.01691 -0.00004 0.00000 -0.03332 -0.03391 -0.01699 D6 -3.14014 -0.00005 0.00000 -0.05261 -0.05269 3.09036 D7 2.95533 0.00028 0.00000 -0.02358 -0.02483 2.93049 D8 -0.20172 0.00027 0.00000 -0.04287 -0.04362 -0.24534 D9 -0.67403 -0.00010 0.00000 -0.01946 -0.01865 -0.69268 D10 0.79442 0.00025 0.00000 -0.07987 -0.07847 0.71595 D11 2.85455 0.00017 0.00000 -0.04178 -0.04163 2.81293 D12 2.67345 -0.00047 0.00000 -0.02457 -0.02347 2.64999 D13 -2.14128 -0.00012 0.00000 -0.08497 -0.08329 -2.22457 D14 -0.08115 -0.00020 0.00000 -0.04688 -0.04645 -0.12760 D15 -0.03579 0.00014 0.00000 -0.01829 -0.01865 -0.05444 D16 3.12470 0.00002 0.00000 -0.01942 -0.01929 3.10542 D17 -2.99521 0.00006 0.00000 0.00763 0.00609 -2.98912 D18 0.16529 -0.00007 0.00000 0.00650 0.00546 0.17074 D19 -0.81400 0.00010 0.00000 0.05349 0.05448 -0.75952 D20 -2.88705 0.00024 0.00000 0.05690 0.05723 -2.82982 D21 0.60242 0.00046 0.00000 0.05899 0.05937 0.66179 D22 2.14360 0.00008 0.00000 0.02077 0.02184 2.16545 D23 0.07056 0.00022 0.00000 0.02418 0.02459 0.09515 D24 -2.72316 0.00043 0.00000 0.02627 0.02673 -2.69643 D25 0.02547 -0.00008 0.00000 -0.00217 -0.00225 0.02322 D26 -3.12221 -0.00009 0.00000 -0.00681 -0.00658 -3.12879 D27 -3.13586 0.00005 0.00000 -0.00098 -0.00157 -3.13743 D28 -0.00035 0.00004 0.00000 -0.00562 -0.00590 -0.00626 D29 0.00730 -0.00005 0.00000 0.00521 0.00560 0.01290 D30 -3.13976 -0.00001 0.00000 0.01260 0.01273 -3.12703 D31 -3.12845 -0.00004 0.00000 0.00966 0.00976 -3.11869 D32 0.00768 0.00000 0.00000 0.01705 0.01689 0.02457 D33 -0.02858 0.00012 0.00000 0.01320 0.01317 -0.01540 D34 3.12914 0.00013 0.00000 0.03334 0.03282 -3.12123 D35 3.11869 0.00007 0.00000 0.00553 0.00576 3.12446 D36 -0.00677 0.00009 0.00000 0.02567 0.02540 0.01863 D37 -0.89073 0.00034 0.00000 0.09058 0.08906 -0.80167 D38 -2.68776 -0.00001 0.00000 0.16990 0.16931 -2.51845 D39 1.02529 0.00022 0.00000 0.18681 0.19062 1.21591 D40 1.25709 0.00059 0.00000 0.13526 0.13359 1.39068 D41 -0.53995 0.00025 0.00000 0.21458 0.21385 -0.32610 D42 -3.11008 0.00048 0.00000 0.23149 0.23515 -2.87493 D43 -3.07262 0.00023 0.00000 0.09077 0.08885 -2.98377 D44 1.41353 -0.00011 0.00000 0.17009 0.16910 1.58264 D45 -1.15660 0.00012 0.00000 0.18700 0.19040 -0.96619 D46 0.90281 -0.00011 0.00000 -0.09121 -0.08967 0.81314 D47 2.74491 -0.00025 0.00000 -0.16713 -0.16646 2.57844 D48 -0.93494 -0.00077 0.00000 -0.24628 -0.24915 -1.18409 D49 3.09089 -0.00012 0.00000 -0.10292 -0.10114 2.98975 D50 -1.35020 -0.00025 0.00000 -0.17885 -0.17793 -1.52813 D51 1.25314 -0.00077 0.00000 -0.25800 -0.26061 0.99252 D52 -1.25940 -0.00006 0.00000 -0.12205 -0.12040 -1.37981 D53 0.58269 -0.00019 0.00000 -0.19797 -0.19719 0.38550 D54 -3.09716 -0.00072 0.00000 -0.27713 -0.27988 2.90615 Item Value Threshold Converged? Maximum Force 0.005475 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.606074 0.001800 NO RMS Displacement 0.104979 0.001200 NO Predicted change in Energy=-1.917358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419634 1.128579 -0.345347 2 6 0 -3.429171 -0.335671 -0.370060 3 6 0 -2.204415 -1.023033 0.027238 4 6 0 -1.068847 -0.345410 0.348760 5 6 0 -1.050461 1.099906 0.333146 6 6 0 -2.173232 1.797018 0.011183 7 6 0 -4.577209 1.848794 -0.418882 8 6 0 -4.577461 -1.044008 -0.506809 9 1 0 -2.233821 -2.112995 0.038522 10 1 0 -0.153038 -0.862130 0.633539 11 1 0 -0.115583 1.599432 0.584076 12 1 0 -2.172543 2.886874 -0.023949 13 1 0 -5.426796 1.613467 -1.050688 14 16 0 -5.711336 0.355298 1.032630 15 1 0 -4.599533 2.888156 -0.099816 16 8 0 -7.041787 0.327678 0.509512 17 8 0 -5.332594 0.330776 2.403440 18 1 0 -4.614887 -2.096758 -0.239479 19 1 0 -5.413470 -0.771382 -1.138308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464490 0.000000 3 C 2.499002 1.459568 0.000000 4 C 2.860180 2.467373 1.360906 0.000000 5 C 2.464580 2.865946 2.435583 1.445518 0.000000 6 C 1.458576 2.504215 2.820269 2.433849 1.360235 7 C 1.365319 2.468251 3.751874 4.208611 3.682978 8 C 2.467137 1.356101 2.432486 3.678370 4.212080 9 H 3.472940 2.180523 1.090417 2.139572 3.436551 10 H 3.948644 3.466615 2.145143 1.089406 2.178346 11 H 3.464431 3.954095 3.398619 2.178646 1.089260 12 H 2.179480 3.476162 3.910372 3.435799 2.140055 13 H 2.182045 2.872786 4.300790 4.978692 4.618555 14 S 2.783645 2.766451 3.899885 4.744616 4.771528 15 H 2.132734 3.440325 4.588042 4.808629 3.997650 16 O 3.806865 3.776861 5.045511 6.012895 6.043462 17 O 3.442635 3.429209 4.155074 4.781054 4.818127 18 H 3.441313 2.127063 2.652243 3.998455 4.822001 19 H 2.866011 2.171979 3.423428 4.611787 4.970186 6 7 8 9 10 6 C 0.000000 7 C 2.442692 0.000000 8 C 3.757666 2.894137 0.000000 9 H 3.910578 4.625631 2.633015 0.000000 10 H 3.396995 5.294335 4.572635 2.499673 0.000000 11 H 2.145032 4.579761 5.299637 4.308907 2.462345 12 H 1.090422 2.648774 4.633423 5.000635 4.308796 13 H 3.427381 1.084599 2.842419 5.026727 6.064464 14 S 3.954755 2.371426 2.369304 4.378794 5.704041 15 H 2.662675 1.087462 3.953231 5.534188 5.862915 16 O 5.109807 3.041358 2.997889 5.412510 6.991845 17 O 4.225438 3.292490 3.306025 4.600788 5.602087 18 H 4.602825 3.949808 1.086807 2.397295 4.711110 19 H 4.291521 2.842926 1.082603 3.646235 5.551560 11 12 13 14 15 11 H 0.000000 12 H 2.501656 0.000000 13 H 5.557124 3.642241 0.000000 14 S 5.749915 4.477532 2.450340 0.000000 15 H 4.715328 2.428176 1.792583 2.988964 0.000000 16 O 7.042387 5.526627 2.587600 1.429866 3.590534 17 O 5.668930 4.734108 3.685806 1.422381 3.652925 18 H 5.880799 5.554105 3.883687 2.972043 4.986893 19 H 6.054335 5.012808 2.386495 2.463961 3.890138 16 17 18 19 16 O 0.000000 17 O 2.551140 0.000000 18 H 3.511228 3.659651 0.000000 19 H 2.564110 3.710158 1.789483 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 0.679528 0.751164 -0.612943 2 6 0 0.656110 -0.712694 -0.649042 3 6 0 1.789784 -1.418223 -0.059676 4 6 0 2.864895 -0.757351 0.449687 5 6 0 2.903469 0.687650 0.447343 6 6 0 1.858041 1.401206 -0.050810 7 6 0 -0.440990 1.487093 -0.871676 8 6 0 -0.462459 -1.404992 -0.978488 9 1 0 1.745450 -2.507738 -0.060961 10 1 0 3.714596 -1.287597 0.878234 11 1 0 3.790128 1.173457 0.852703 12 1 0 1.877995 2.491112 -0.077790 13 1 0 -1.177333 1.266148 -1.636750 14 16 0 -1.817758 0.001910 0.362180 15 1 0 -0.502886 2.525119 -0.553483 16 8 0 -3.043710 -0.005459 -0.373689 17 8 0 -1.671084 -0.034233 1.776516 18 1 0 -0.556554 -2.458420 -0.728317 19 1 0 -1.179185 -1.118218 -1.737496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9879062 0.6907100 0.6427536 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7963254245 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999268 -0.035354 0.013861 0.004623 Ang= -4.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.611471034296E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0002 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 0.006132608 -0.004879150 0.001307403 2 6 0.015510581 0.010026052 0.004099169 3 6 0.009550796 0.003273920 0.001842813 4 6 -0.007150288 -0.004631397 -0.001044984 5 6 -0.006141017 0.004212959 -0.002258727 6 6 0.007956907 -0.003200240 0.001418038 7 6 -0.005953642 0.003530672 -0.002588682 8 6 -0.013390535 -0.007972615 -0.002577484 9 1 0.000638104 0.000188882 -0.000013740 10 1 -0.000380256 -0.000384138 -0.000454958 11 1 -0.000399326 0.000383012 -0.000158935 12 1 0.000280077 -0.000234574 0.001010914 13 1 -0.000384259 -0.001475120 -0.000496048 14 16 -0.006523973 -0.000276446 0.002190630 15 1 -0.000699304 -0.000287553 -0.000666441 16 8 -0.000136242 0.000550376 -0.000000071 17 8 0.003527273 0.000023063 0.000490532 18 1 -0.000880232 -0.000477192 -0.000600092 19 1 -0.001557273 0.001629489 -0.001499338 ------------------------------------------------------------------- Cartesian Forces: Max 0.015510581 RMS 0.004423677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017911851 RMS 0.002406523 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06396 0.00244 0.00479 0.00645 0.01095 Eigenvalues --- 0.01239 0.01648 0.01703 0.02116 0.02313 Eigenvalues --- 0.02456 0.02581 0.02732 0.02739 0.02999 Eigenvalues --- 0.03393 0.03508 0.04174 0.04481 0.04690 Eigenvalues --- 0.04992 0.05597 0.05977 0.07997 0.10240 Eigenvalues --- 0.10760 0.10913 0.10945 0.11073 0.11351 Eigenvalues --- 0.14657 0.15223 0.15535 0.24344 0.24512 Eigenvalues --- 0.25544 0.26005 0.26285 0.26401 0.27595 Eigenvalues --- 0.28107 0.29426 0.36394 0.38891 0.47044 Eigenvalues --- 0.49449 0.51016 0.52040 0.53595 0.54516 Eigenvalues --- 0.70747 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 A31 1 0.58836 0.49614 0.21818 0.19910 -0.18445 D24 D21 A35 D10 D13 1 -0.17551 -0.17417 0.15558 0.14167 0.12259 RFO step: Lambda0=1.880167659D-05 Lambda=-3.08455533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05043124 RMS(Int)= 0.00176831 Iteration 2 RMS(Cart)= 0.00186813 RMS(Int)= 0.00039447 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00039446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76749 -0.00345 0.00000 -0.00973 -0.00996 2.75753 R2 2.75631 0.00162 0.00000 -0.00015 -0.00022 2.75609 R3 2.58008 0.00851 0.00000 0.01804 0.01799 2.59807 R4 2.75818 0.00238 0.00000 -0.00157 -0.00162 2.75656 R5 2.56266 0.01791 0.00000 0.03624 0.03620 2.59886 R6 2.57174 -0.00872 0.00000 -0.01209 -0.01201 2.55973 R7 2.06059 -0.00021 0.00000 -0.00071 -0.00071 2.05988 R8 2.73163 0.00111 0.00000 0.00483 0.00496 2.73659 R9 2.05868 -0.00026 0.00000 0.00019 0.00019 2.05887 R10 2.57047 -0.00762 0.00000 -0.01082 -0.01077 2.55970 R11 2.05840 -0.00020 0.00000 0.00042 0.00042 2.05882 R12 2.06060 -0.00027 0.00000 -0.00075 -0.00075 2.05985 R13 2.04960 0.00091 0.00000 0.00204 0.00204 2.05164 R14 4.48135 0.00176 0.00000 -0.01059 -0.01045 4.47090 R15 2.05501 -0.00046 0.00000 -0.00477 -0.00477 2.05024 R16 4.47734 0.00207 0.00000 0.00215 0.00213 4.47946 R17 2.05377 0.00034 0.00000 -0.00430 -0.00430 2.04946 R18 2.04582 0.00249 0.00000 0.00576 0.00576 2.05158 R19 2.70205 0.00012 0.00000 -0.00468 -0.00468 2.69737 R20 2.68791 0.00141 0.00000 0.00260 0.00260 2.69051 A1 2.05771 -0.00105 0.00000 0.00063 0.00068 2.05839 A2 2.11881 -0.00070 0.00000 -0.01935 -0.01995 2.09886 A3 2.08970 0.00177 0.00000 0.02056 0.02104 2.11074 A4 2.04969 0.00003 0.00000 0.00763 0.00758 2.05728 A5 2.12876 -0.00328 0.00000 -0.02870 -0.02945 2.09932 A6 2.08518 0.00332 0.00000 0.02486 0.02550 2.11068 A7 2.12940 -0.00032 0.00000 -0.00786 -0.00802 2.12138 A8 2.03860 0.00078 0.00000 0.00491 0.00500 2.04359 A9 2.11504 -0.00046 0.00000 0.00296 0.00304 2.11807 A10 2.10124 0.00054 0.00000 0.00265 0.00267 2.10391 A11 2.12592 -0.00085 0.00000 -0.00288 -0.00290 2.12301 A12 2.05599 0.00032 0.00000 0.00028 0.00026 2.05625 A13 2.09958 0.00083 0.00000 0.00405 0.00404 2.10362 A14 2.05664 0.00014 0.00000 -0.00029 -0.00029 2.05635 A15 2.12697 -0.00097 0.00000 -0.00376 -0.00376 2.12321 A16 2.12745 -0.00001 0.00000 -0.00598 -0.00619 2.12125 A17 2.03835 0.00057 0.00000 0.00498 0.00505 2.04341 A18 2.11687 -0.00056 0.00000 0.00136 0.00143 2.11830 A19 2.19082 0.00100 0.00000 -0.01466 -0.01485 2.17597 A20 1.61110 0.00224 0.00000 -0.00340 -0.00389 1.60721 A21 2.10108 -0.00147 0.00000 0.00480 0.00495 2.10603 A22 1.41546 -0.00129 0.00000 0.02053 0.02105 1.43652 A23 1.94143 0.00041 0.00000 0.00786 0.00792 1.94935 A24 1.99602 -0.00063 0.00000 -0.01482 -0.01480 1.98122 A25 1.60203 0.00097 0.00000 -0.00203 -0.00210 1.59993 A26 2.10635 -0.00040 0.00000 0.00323 0.00341 2.10976 A27 2.19096 0.00022 0.00000 -0.01642 -0.01664 2.17432 A28 1.97772 -0.00020 0.00000 -0.00065 -0.00057 1.97715 A29 1.43106 -0.00068 0.00000 0.00887 0.00888 1.43994 A30 1.93995 0.00014 0.00000 0.01001 0.00998 1.94993 A31 1.31334 -0.00017 0.00000 -0.02302 -0.02438 1.28896 A32 1.80619 -0.00051 0.00000 0.02942 0.03002 1.83622 A33 2.06395 -0.00056 0.00000 -0.04005 -0.04208 2.02187 A34 1.76826 -0.00052 0.00000 0.06369 0.06386 1.83212 A35 2.08125 -0.00014 0.00000 -0.05636 -0.05777 2.02348 A36 2.21431 0.00123 0.00000 0.01685 0.01772 2.23204 D1 0.05001 -0.00036 0.00000 -0.02874 -0.02872 0.02129 D2 2.97917 0.00041 0.00000 -0.00516 -0.00523 2.97394 D3 -2.89407 -0.00071 0.00000 -0.04171 -0.04157 -2.93564 D4 0.03509 0.00007 0.00000 -0.01813 -0.01808 0.01701 D5 -0.01699 0.00031 0.00000 0.02265 0.02246 0.00547 D6 3.09036 0.00047 0.00000 0.03433 0.03427 3.12463 D7 2.93049 0.00037 0.00000 0.03076 0.03059 2.96109 D8 -0.24534 0.00053 0.00000 0.04244 0.04239 -0.20294 D9 -0.69268 0.00002 0.00000 0.02427 0.02443 -0.66824 D10 0.71595 -0.00005 0.00000 0.04821 0.04847 0.76442 D11 2.81293 0.00017 0.00000 0.02957 0.02955 2.84247 D12 2.64999 -0.00002 0.00000 0.01338 0.01363 2.66362 D13 -2.22457 -0.00008 0.00000 0.03732 0.03767 -2.18690 D14 -0.12760 0.00014 0.00000 0.01869 0.01874 -0.10885 D15 -0.05444 0.00021 0.00000 0.01951 0.01950 -0.03494 D16 3.10542 0.00020 0.00000 0.01857 0.01867 3.12409 D17 -2.98912 0.00028 0.00000 0.00327 0.00282 -2.98630 D18 0.17074 0.00027 0.00000 0.00233 0.00199 0.17273 D19 -0.75952 -0.00006 0.00000 -0.02410 -0.02397 -0.78350 D20 -2.82982 -0.00034 0.00000 -0.02306 -0.02304 -2.85287 D21 0.66179 -0.00022 0.00000 -0.01340 -0.01340 0.64839 D22 2.16545 0.00032 0.00000 -0.00226 -0.00214 2.16331 D23 0.09515 0.00004 0.00000 -0.00122 -0.00121 0.09394 D24 -2.69643 0.00016 0.00000 0.00845 0.00844 -2.68799 D25 0.02322 -0.00005 0.00000 -0.00196 -0.00201 0.02121 D26 -3.12879 0.00011 0.00000 0.00276 0.00280 -3.12599 D27 -3.13743 -0.00003 0.00000 -0.00097 -0.00113 -3.13856 D28 -0.00626 0.00013 0.00000 0.00375 0.00368 -0.00258 D29 0.01290 0.00000 0.00000 -0.00597 -0.00588 0.00702 D30 -3.12703 -0.00007 0.00000 -0.00968 -0.00962 -3.13664 D31 -3.11869 -0.00014 0.00000 -0.01049 -0.01049 -3.12918 D32 0.02457 -0.00021 0.00000 -0.01419 -0.01423 0.01035 D33 -0.01540 -0.00015 0.00000 -0.00490 -0.00486 -0.02026 D34 -3.12123 -0.00034 0.00000 -0.01716 -0.01723 -3.13846 D35 3.12446 -0.00008 0.00000 -0.00104 -0.00097 3.12348 D36 0.01863 -0.00027 0.00000 -0.01330 -0.01334 0.00529 D37 -0.80167 -0.00179 0.00000 -0.05136 -0.05171 -0.85337 D38 -2.51845 -0.00132 0.00000 -0.10701 -0.10710 -2.62555 D39 1.21591 -0.00201 0.00000 -0.12481 -0.12410 1.09181 D40 1.39068 -0.00105 0.00000 -0.06695 -0.06732 1.32336 D41 -0.32610 -0.00059 0.00000 -0.12260 -0.12272 -0.44882 D42 -2.87493 -0.00127 0.00000 -0.14040 -0.13971 -3.01465 D43 -2.98377 -0.00115 0.00000 -0.04950 -0.04990 -3.03367 D44 1.58264 -0.00068 0.00000 -0.10515 -0.10530 1.47734 D45 -0.96619 -0.00137 0.00000 -0.12295 -0.12230 -1.08849 D46 0.81314 0.00073 0.00000 0.04487 0.04522 0.85836 D47 2.57844 0.00028 0.00000 0.05754 0.05743 2.63587 D48 -1.18409 0.00145 0.00000 0.10024 0.09926 -1.08483 D49 2.98975 0.00073 0.00000 0.04723 0.04777 3.03752 D50 -1.52813 0.00029 0.00000 0.05990 0.05998 -1.46815 D51 0.99252 0.00145 0.00000 0.10259 0.10181 1.09433 D52 -1.37981 0.00061 0.00000 0.06174 0.06226 -1.31754 D53 0.38550 0.00017 0.00000 0.07440 0.07447 0.45997 D54 2.90615 0.00133 0.00000 0.11710 0.11630 3.02245 Item Value Threshold Converged? Maximum Force 0.017912 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.267344 0.001800 NO RMS Displacement 0.050937 0.001200 NO Predicted change in Energy=-1.817750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.414154 1.120128 -0.343109 2 6 0 -3.417182 -0.338949 -0.363273 3 6 0 -2.192569 -1.028921 0.026723 4 6 0 -1.070186 -0.347273 0.359020 5 6 0 -1.062176 1.100843 0.361454 6 6 0 -2.179418 1.795636 0.039279 7 6 0 -4.593224 1.817022 -0.462730 8 6 0 -4.596805 -1.027858 -0.522111 9 1 0 -2.214207 -2.118742 0.023213 10 1 0 -0.150515 -0.861210 0.636679 11 1 0 -0.134119 1.603728 0.631243 12 1 0 -2.187957 2.885614 0.033871 13 1 0 -5.414992 1.533538 -1.113140 14 16 0 -5.702989 0.367715 1.042393 15 1 0 -4.649461 2.862425 -0.178011 16 8 0 -7.069342 0.373947 0.629503 17 8 0 -5.191122 0.342051 2.370708 18 1 0 -4.662818 -2.082402 -0.277604 19 1 0 -5.412582 -0.712702 -1.165400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459220 0.000000 3 C 2.499491 1.458710 0.000000 4 C 2.853145 2.455640 1.354551 0.000000 5 C 2.455317 2.853820 2.434282 1.448140 0.000000 6 C 1.458459 2.500113 2.824615 2.434068 1.354534 7 C 1.374837 2.457881 3.755276 4.215595 3.696010 8 C 2.458567 1.375258 2.466084 3.698193 4.219675 9 H 3.473377 2.182701 1.090042 2.135335 3.436177 10 H 3.941704 3.455977 2.137793 1.089505 2.180947 11 H 3.455699 3.942278 3.396100 2.180993 1.089481 12 H 2.182341 3.473691 3.914544 3.436087 2.135439 13 H 2.183394 2.838970 4.271942 4.958028 4.616130 14 S 2.779300 2.774921 3.912189 4.737200 4.747452 15 H 2.142157 3.435350 4.606604 4.837538 4.032717 16 O 3.855277 3.851246 5.110215 6.048404 6.056919 17 O 3.335839 3.329456 4.045385 4.637258 4.654144 18 H 3.437973 2.144429 2.702696 4.040169 4.848306 19 H 2.833575 2.182823 3.448135 4.616687 4.954418 6 7 8 9 10 6 C 0.000000 7 C 2.465548 0.000000 8 C 3.759127 2.845502 0.000000 9 H 3.914565 4.624511 2.676599 0.000000 10 H 3.395904 5.302763 4.597833 2.493302 0.000000 11 H 2.137872 4.596290 5.307639 4.307348 2.464998 12 H 1.090025 2.678397 4.628923 5.004437 4.307347 13 H 3.444663 1.085679 2.753088 4.987532 6.042467 14 S 3.932016 2.365897 2.370430 4.403726 5.701301 15 H 2.699327 1.084939 3.905826 5.548241 5.896583 16 O 5.126492 3.067018 3.066710 5.491214 7.028217 17 O 4.076620 3.249830 3.255497 4.519763 5.464651 18 H 4.615937 3.904437 1.084530 2.467287 4.763203 19 H 4.265719 2.750382 1.085650 3.690441 5.564072 11 12 13 14 15 11 H 0.000000 12 H 2.493659 0.000000 13 H 5.561961 3.682051 0.000000 14 S 5.719185 4.439863 2.467470 0.000000 15 H 4.756840 2.470716 1.796230 2.970334 0.000000 16 O 7.043414 5.521881 2.668020 1.427389 3.563765 17 O 5.494619 4.577065 3.688760 1.423758 3.625141 18 H 5.909540 5.559060 3.786676 2.971098 4.945848 19 H 6.037876 4.978387 2.246849 2.475073 3.786664 16 17 18 19 16 O 0.000000 17 O 2.561352 0.000000 18 H 3.556382 3.629136 0.000000 19 H 2.673450 3.696702 1.796220 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 0.668961 0.738276 -0.629330 2 6 0 0.663607 -0.720830 -0.646803 3 6 0 1.805964 -1.414054 -0.061743 4 6 0 2.862120 -0.735465 0.447041 5 6 0 2.875226 0.712615 0.447850 6 6 0 1.827819 1.410462 -0.052863 7 6 0 -0.472335 1.438966 -0.940221 8 6 0 -0.477223 -1.406029 -0.993710 9 1 0 1.780972 -2.503799 -0.066543 10 1 0 3.722507 -1.251885 0.871384 11 1 0 3.749094 1.212958 0.863757 12 1 0 1.824485 2.500446 -0.061764 13 1 0 -1.178674 1.156662 -1.714874 14 16 0 -1.817365 -0.002542 0.367607 15 1 0 -0.570018 2.485295 -0.670503 16 8 0 -3.098506 0.007384 -0.261693 17 8 0 -1.528084 -0.026540 1.761460 18 1 0 -0.586138 -2.459697 -0.761061 19 1 0 -1.176493 -1.089702 -1.761561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9984707 0.6943172 0.6481576 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1498304862 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005079 -0.006153 -0.002691 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.423309153177E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077323 -0.000100669 0.000453492 2 6 -0.000791523 -0.000527687 0.000563274 3 6 -0.000435691 0.000034246 -0.000407024 4 6 0.000017625 0.000341739 0.000252113 5 6 0.000136295 -0.000374861 -0.000106026 6 6 -0.000345480 -0.000032060 -0.000168768 7 6 0.000427418 -0.000419625 -0.000008348 8 6 0.001019644 0.001208735 0.000718898 9 1 -0.000040983 0.000006365 -0.000016999 10 1 0.000055066 0.000019922 -0.000128519 11 1 0.000030460 -0.000021019 -0.000025120 12 1 -0.000126889 -0.000007706 0.000306123 13 1 0.000269403 -0.000524726 -0.000093348 14 16 -0.001246906 -0.000099474 -0.000230317 15 1 -0.000365073 -0.000045849 -0.000268723 16 8 0.000028403 0.000053974 0.000128748 17 8 0.001310538 0.000012458 -0.000595310 18 1 -0.000223358 0.000048892 -0.000173485 19 1 0.000358374 0.000427345 -0.000200662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310538 RMS 0.000429580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479196 RMS 0.000271618 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06267 0.00368 0.00551 0.00699 0.01095 Eigenvalues --- 0.01239 0.01641 0.01716 0.02116 0.02312 Eigenvalues --- 0.02429 0.02575 0.02731 0.02739 0.03000 Eigenvalues --- 0.03436 0.03547 0.04188 0.04520 0.04702 Eigenvalues --- 0.05036 0.05617 0.05946 0.07970 0.10254 Eigenvalues --- 0.10748 0.10915 0.11027 0.11075 0.11335 Eigenvalues --- 0.14695 0.15232 0.15548 0.24342 0.24513 Eigenvalues --- 0.25552 0.26019 0.26287 0.26403 0.27600 Eigenvalues --- 0.28107 0.29649 0.36310 0.39159 0.47047 Eigenvalues --- 0.49449 0.51330 0.52064 0.53612 0.54820 Eigenvalues --- 0.70861 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 A31 1 -0.59460 -0.48481 -0.23113 -0.20199 0.18110 D21 D24 A35 D10 D13 1 0.16367 0.15930 -0.15837 -0.14745 -0.11831 RFO step: Lambda0=4.913145085D-06 Lambda=-6.69570482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05028090 RMS(Int)= 0.00162544 Iteration 2 RMS(Cart)= 0.00175676 RMS(Int)= 0.00036179 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00036179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75753 -0.00060 0.00000 0.00006 -0.00034 2.75719 R2 2.75609 -0.00031 0.00000 -0.00310 -0.00319 2.75289 R3 2.59807 -0.00052 0.00000 -0.00763 -0.00783 2.59023 R4 2.75656 -0.00048 0.00000 -0.00313 -0.00317 2.75339 R5 2.59886 -0.00148 0.00000 -0.01284 -0.01289 2.58598 R6 2.55973 0.00011 0.00000 0.00078 0.00089 2.56062 R7 2.05988 -0.00001 0.00000 -0.00036 -0.00036 2.05952 R8 2.73659 -0.00031 0.00000 -0.00048 -0.00033 2.73626 R9 2.05887 0.00000 0.00000 0.00014 0.00014 2.05901 R10 2.55970 0.00016 0.00000 0.00070 0.00075 2.56045 R11 2.05882 0.00001 0.00000 0.00022 0.00022 2.05904 R12 2.05985 -0.00001 0.00000 -0.00029 -0.00029 2.05956 R13 2.05164 -0.00001 0.00000 0.00173 0.00173 2.05337 R14 4.47090 -0.00058 0.00000 -0.00070 -0.00058 4.47032 R15 2.05024 -0.00010 0.00000 -0.00304 -0.00304 2.04720 R16 4.47946 -0.00068 0.00000 0.00758 0.00776 4.48723 R17 2.04946 -0.00007 0.00000 -0.00101 -0.00101 2.04846 R18 2.05158 -0.00003 0.00000 0.00016 0.00016 2.05174 R19 2.69737 -0.00006 0.00000 -0.00489 -0.00489 2.69249 R20 2.69051 -0.00008 0.00000 -0.00062 -0.00062 2.68989 A1 2.05839 0.00005 0.00000 0.00159 0.00159 2.05998 A2 2.09886 -0.00010 0.00000 -0.01323 -0.01397 2.08489 A3 2.11074 0.00006 0.00000 0.01174 0.01247 2.12321 A4 2.05728 0.00018 0.00000 0.00204 0.00199 2.05926 A5 2.09932 -0.00001 0.00000 -0.01086 -0.01149 2.08783 A6 2.11068 -0.00015 0.00000 0.00919 0.00988 2.12055 A7 2.12138 -0.00005 0.00000 -0.00281 -0.00303 2.11836 A8 2.04359 -0.00002 0.00000 -0.00002 0.00009 2.04368 A9 2.11807 0.00007 0.00000 0.00283 0.00293 2.12101 A10 2.10391 -0.00006 0.00000 0.00096 0.00095 2.10486 A11 2.12301 0.00006 0.00000 0.00041 0.00042 2.12343 A12 2.05625 0.00001 0.00000 -0.00137 -0.00136 2.05489 A13 2.10362 -0.00005 0.00000 0.00128 0.00121 2.10483 A14 2.05635 -0.00001 0.00000 -0.00148 -0.00145 2.05491 A15 2.12321 0.00005 0.00000 0.00020 0.00023 2.12344 A16 2.12125 -0.00007 0.00000 -0.00286 -0.00318 2.11808 A17 2.04341 0.00000 0.00000 0.00045 0.00060 2.04401 A18 2.11830 0.00007 0.00000 0.00250 0.00266 2.12096 A19 2.17597 -0.00010 0.00000 -0.01719 -0.01728 2.15869 A20 1.60721 -0.00006 0.00000 -0.01499 -0.01553 1.59168 A21 2.10603 0.00006 0.00000 0.01825 0.01835 2.12438 A22 1.43652 0.00008 0.00000 0.01914 0.01944 1.45596 A23 1.94935 0.00005 0.00000 0.00099 0.00105 1.95040 A24 1.98122 -0.00010 0.00000 -0.01459 -0.01429 1.96692 A25 1.59993 0.00018 0.00000 -0.00570 -0.00576 1.59417 A26 2.10976 -0.00015 0.00000 0.00863 0.00873 2.11850 A27 2.17432 0.00000 0.00000 -0.00578 -0.00591 2.16841 A28 1.97715 -0.00008 0.00000 -0.00768 -0.00763 1.96952 A29 1.43994 -0.00001 0.00000 0.00650 0.00652 1.44646 A30 1.94993 0.00011 0.00000 -0.00115 -0.00115 1.94879 A31 1.28896 -0.00031 0.00000 -0.01929 -0.02009 1.26887 A32 1.83622 0.00007 0.00000 0.03281 0.03306 1.86928 A33 2.02187 -0.00035 0.00000 -0.04903 -0.05067 1.97120 A34 1.83212 0.00017 0.00000 0.05302 0.05308 1.88520 A35 2.02348 -0.00041 0.00000 -0.05436 -0.05585 1.96762 A36 2.23204 0.00048 0.00000 0.02188 0.02275 2.25478 D1 0.02129 -0.00014 0.00000 -0.03621 -0.03623 -0.01494 D2 2.97394 -0.00003 0.00000 -0.03298 -0.03289 2.94105 D3 -2.93564 -0.00022 0.00000 -0.03814 -0.03820 -2.97384 D4 0.01701 -0.00012 0.00000 -0.03490 -0.03486 -0.01785 D5 0.00547 0.00013 0.00000 0.03698 0.03695 0.04242 D6 3.12463 0.00017 0.00000 0.04144 0.04145 -3.11711 D7 2.96109 0.00020 0.00000 0.03614 0.03601 2.99709 D8 -0.20294 0.00024 0.00000 0.04060 0.04050 -0.16244 D9 -0.66824 0.00018 0.00000 0.03826 0.03836 -0.62989 D10 0.76442 0.00024 0.00000 0.05219 0.05235 0.81678 D11 2.84247 0.00011 0.00000 0.03068 0.03054 2.87302 D12 2.66362 0.00009 0.00000 0.03748 0.03761 2.70123 D13 -2.18690 0.00015 0.00000 0.05140 0.05161 -2.13529 D14 -0.10885 0.00002 0.00000 0.02989 0.02980 -0.07905 D15 -0.03494 0.00007 0.00000 0.01290 0.01284 -0.02210 D16 3.12409 0.00008 0.00000 0.01310 0.01308 3.13717 D17 -2.98630 -0.00005 0.00000 0.01193 0.01188 -2.97442 D18 0.17273 -0.00004 0.00000 0.01213 0.01211 0.18485 D19 -0.78350 -0.00012 0.00000 -0.00716 -0.00719 -0.79069 D20 -2.85287 -0.00010 0.00000 0.00307 0.00306 -2.84980 D21 0.64839 -0.00001 0.00000 -0.00282 -0.00284 0.64556 D22 2.16331 0.00002 0.00000 -0.00470 -0.00470 2.15860 D23 0.09394 0.00005 0.00000 0.00553 0.00555 0.09949 D24 -2.68799 0.00013 0.00000 -0.00036 -0.00035 -2.68834 D25 0.02121 0.00000 0.00000 0.01197 0.01198 0.03319 D26 -3.12599 0.00006 0.00000 0.01276 0.01278 -3.11321 D27 -3.13856 -0.00001 0.00000 0.01173 0.01170 -3.12686 D28 -0.00258 0.00005 0.00000 0.01251 0.01250 0.00992 D29 0.00702 -0.00002 0.00000 -0.01254 -0.01251 -0.00549 D30 -3.13664 -0.00002 0.00000 -0.01483 -0.01483 3.13171 D31 -3.12918 -0.00007 0.00000 -0.01330 -0.01328 3.14073 D32 0.01035 -0.00007 0.00000 -0.01559 -0.01560 -0.00526 D33 -0.02026 -0.00005 0.00000 -0.01270 -0.01272 -0.03298 D34 -3.13846 -0.00009 0.00000 -0.01733 -0.01738 3.12734 D35 3.12348 -0.00005 0.00000 -0.01032 -0.01030 3.11318 D36 0.00529 -0.00009 0.00000 -0.01494 -0.01497 -0.00968 D37 -0.85337 -0.00005 0.00000 -0.04026 -0.04049 -0.89387 D38 -2.62555 -0.00014 0.00000 -0.08456 -0.08463 -2.71018 D39 1.09181 -0.00059 0.00000 -0.10293 -0.10205 0.98975 D40 1.32336 -0.00014 0.00000 -0.05648 -0.05687 1.26649 D41 -0.44882 -0.00023 0.00000 -0.10079 -0.10101 -0.54983 D42 -3.01465 -0.00068 0.00000 -0.11916 -0.11843 -3.13307 D43 -3.03367 -0.00005 0.00000 -0.04773 -0.04817 -3.08183 D44 1.47734 -0.00015 0.00000 -0.09203 -0.09230 1.38503 D45 -1.08849 -0.00060 0.00000 -0.11040 -0.10972 -1.19821 D46 0.85836 0.00019 0.00000 0.02940 0.02973 0.88809 D47 2.63587 0.00016 0.00000 0.04745 0.04749 2.68336 D48 -1.08483 0.00066 0.00000 0.08556 0.08467 -1.00016 D49 3.03752 0.00010 0.00000 0.03355 0.03403 3.07155 D50 -1.46815 0.00007 0.00000 0.05160 0.05179 -1.41636 D51 1.09433 0.00057 0.00000 0.08972 0.08898 1.18331 D52 -1.31754 0.00022 0.00000 0.03481 0.03527 -1.28228 D53 0.45997 0.00018 0.00000 0.05286 0.05303 0.51300 D54 3.02245 0.00069 0.00000 0.09097 0.09021 3.11267 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.282911 0.001800 NO RMS Displacement 0.050728 0.001200 NO Predicted change in Energy=-3.806061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.417568 1.116438 -0.348023 2 6 0 -3.419188 -0.342429 -0.370601 3 6 0 -2.196153 -1.033597 0.015932 4 6 0 -1.078721 -0.349787 0.362093 5 6 0 -1.081535 1.097760 0.396850 6 6 0 -2.199765 1.793125 0.077682 7 6 0 -4.597621 1.794391 -0.511266 8 6 0 -4.599742 -1.015110 -0.533141 9 1 0 -2.214833 -2.123137 -0.002089 10 1 0 -0.153945 -0.861587 0.626731 11 1 0 -0.160194 1.599763 0.690688 12 1 0 -2.222569 2.882235 0.111438 13 1 0 -5.395097 1.465600 -1.172036 14 16 0 -5.680341 0.385760 1.050620 15 1 0 -4.690429 2.844478 -0.261644 16 8 0 -7.071107 0.408832 0.741917 17 8 0 -5.041411 0.373174 2.322532 18 1 0 -4.687089 -2.068353 -0.292102 19 1 0 -5.408510 -0.682965 -1.176873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459042 0.000000 3 C 2.499393 1.457030 0.000000 4 C 2.850313 2.452485 1.355020 0.000000 5 C 2.451985 2.850920 2.435191 1.447967 0.000000 6 C 1.456769 2.499708 2.827399 2.435098 1.354931 7 C 1.370692 2.444277 3.747334 4.212234 3.697679 8 C 2.444442 1.368439 2.465576 3.693466 4.207954 9 H 3.472907 2.181100 1.089849 2.137324 3.437688 10 H 3.938776 3.453405 2.138522 1.089579 2.179979 11 H 3.452971 3.939478 3.396323 2.180002 1.089595 12 H 2.181093 3.473142 3.917086 3.437612 2.137234 13 H 2.170607 2.795619 4.229717 4.927503 4.604729 14 S 2.758665 2.768202 3.901887 4.710627 4.699295 15 H 2.147967 3.432827 4.619300 4.861771 4.063097 16 O 3.877760 3.890836 5.135449 6.052145 6.038929 17 O 3.212658 3.224386 3.923635 4.479834 4.462499 18 H 3.428951 2.143023 2.714842 4.049909 4.847571 19 H 2.808681 2.173347 3.444556 4.607222 4.936628 6 7 8 9 10 6 C 0.000000 7 C 2.469125 0.000000 8 C 3.744219 2.809587 0.000000 9 H 3.917104 4.613455 2.682822 0.000000 10 H 3.396222 5.300520 4.597171 2.496835 0.000000 11 H 2.138460 4.601449 5.295744 4.308302 2.462188 12 H 1.089871 2.685524 4.610394 5.006665 4.308240 13 H 3.446624 1.086595 2.682293 4.935777 6.010078 14 S 3.878362 2.365589 2.374537 4.405963 5.681250 15 H 2.724683 1.083332 3.870188 5.556361 5.924847 16 O 5.107588 3.099738 3.124264 5.527008 7.033801 17 O 3.889803 3.201128 3.205818 4.430009 5.318619 18 H 4.608095 3.869991 1.083998 2.489811 4.780161 19 H 4.242756 2.690328 1.085733 3.695103 5.558358 11 12 13 14 15 11 H 0.000000 12 H 2.496729 0.000000 13 H 5.558053 3.703930 0.000000 14 S 5.663512 4.366994 2.487493 0.000000 15 H 4.793671 2.496188 1.796295 2.957576 0.000000 16 O 7.012964 5.479375 2.754812 1.424802 3.550653 17 O 5.290909 4.373808 3.678382 1.423428 3.592839 18 H 5.908784 5.544820 3.710038 2.968522 4.912927 19 H 6.020253 4.951829 2.148612 2.485517 3.714315 16 17 18 19 16 O 0.000000 17 O 2.572796 0.000000 18 H 3.590151 3.594845 0.000000 19 H 2.763694 3.673694 1.795151 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 0.646739 0.716891 -0.663806 2 6 0 0.657432 -0.741984 -0.644463 3 6 0 1.807027 -1.409472 -0.047951 4 6 0 2.850651 -0.704784 0.452392 5 6 0 2.833700 0.743063 0.444684 6 6 0 1.776765 1.417688 -0.068744 7 6 0 -0.496049 1.377736 -1.032745 8 6 0 -0.477924 -1.431179 -0.974013 9 1 0 1.797954 -2.499233 -0.037437 10 1 0 3.724249 -1.199440 0.875858 11 1 0 3.693206 1.262538 0.867310 12 1 0 1.742376 2.507016 -0.070341 13 1 0 -1.175651 1.022645 -1.802641 14 16 0 -1.806153 0.001159 0.376041 15 1 0 -0.633822 2.433237 -0.831390 16 8 0 -3.129786 0.001214 -0.151271 17 8 0 -1.378734 0.030098 1.733473 18 1 0 -0.596414 -2.478282 -0.719875 19 1 0 -1.175329 -1.125269 -1.747874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056313 0.7049899 0.6592435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0910417158 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.014416 -0.006097 -0.003060 Ang= 1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412418584273E-02 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002104925 0.000379134 0.000346465 2 6 0.004047649 0.000932684 0.001241552 3 6 0.001174706 -0.000160738 0.000229104 4 6 -0.000199221 -0.000616512 -0.000196626 5 6 -0.000092957 0.000509057 -0.000121465 6 6 0.000850461 0.000291033 -0.000224608 7 6 -0.002355227 0.002509446 -0.001182177 8 6 -0.004516121 -0.004139780 -0.001266361 9 1 0.000168453 0.000002800 -0.000030484 10 1 -0.000112084 -0.000060558 0.000140152 11 1 -0.000113062 0.000054324 0.000144875 12 1 0.000145637 0.000003004 -0.000089102 13 1 -0.000431080 0.000351654 0.000168260 14 16 -0.000108506 0.000162847 0.000143888 15 1 0.000306188 0.000219464 0.000151946 16 8 -0.000102613 -0.000193927 0.000235244 17 8 -0.000557155 -0.000010639 0.000514336 18 1 0.000180791 -0.000347927 -0.000318872 19 1 -0.000390784 0.000114635 0.000113874 ------------------------------------------------------------------- Cartesian Forces: Max 0.004516121 RMS 0.001190101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005803857 RMS 0.000760559 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04968 0.00429 0.00643 0.00686 0.01087 Eigenvalues --- 0.01240 0.01446 0.01803 0.01907 0.02187 Eigenvalues --- 0.02309 0.02656 0.02730 0.02803 0.03006 Eigenvalues --- 0.03370 0.03575 0.04214 0.04459 0.04647 Eigenvalues --- 0.04940 0.05577 0.05981 0.07851 0.10250 Eigenvalues --- 0.10717 0.10914 0.11073 0.11263 0.11347 Eigenvalues --- 0.14708 0.15236 0.15542 0.24352 0.24522 Eigenvalues --- 0.25599 0.26046 0.26306 0.26402 0.27605 Eigenvalues --- 0.28107 0.30128 0.36374 0.39428 0.47048 Eigenvalues --- 0.49466 0.51622 0.52107 0.53622 0.55254 Eigenvalues --- 0.71018 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.56174 -0.52678 -0.25209 -0.21211 0.20283 D24 A31 D10 A35 D19 1 0.17890 0.16379 -0.13408 -0.12019 0.10937 RFO step: Lambda0=1.056073232D-05 Lambda=-2.61217268D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01712890 RMS(Int)= 0.00015326 Iteration 2 RMS(Cart)= 0.00017114 RMS(Int)= 0.00003998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75719 0.00219 0.00000 0.00210 0.00205 2.75924 R2 2.75289 0.00071 0.00000 0.00076 0.00075 2.75364 R3 2.59023 0.00343 0.00000 0.00846 0.00843 2.59867 R4 2.75339 0.00100 0.00000 0.00070 0.00069 2.75408 R5 2.58598 0.00580 0.00000 0.01247 0.01247 2.59845 R6 2.56062 -0.00032 0.00000 0.00006 0.00007 2.56069 R7 2.05952 -0.00001 0.00000 0.00009 0.00009 2.05960 R8 2.73626 0.00060 0.00000 -0.00024 -0.00022 2.73604 R9 2.05901 -0.00003 0.00000 -0.00011 -0.00011 2.05890 R10 2.56045 -0.00013 0.00000 0.00037 0.00038 2.56083 R11 2.05904 -0.00003 0.00000 -0.00014 -0.00014 2.05889 R12 2.05956 0.00000 0.00000 0.00004 0.00004 2.05960 R13 2.05337 0.00011 0.00000 -0.00102 -0.00102 2.05234 R14 4.47032 0.00143 0.00000 0.00319 0.00321 4.47353 R15 2.04720 0.00022 0.00000 0.00088 0.00088 2.04808 R16 4.48723 0.00130 0.00000 -0.00745 -0.00744 4.47979 R17 2.04846 0.00025 0.00000 0.00003 0.00003 2.04849 R18 2.05174 0.00026 0.00000 -0.00004 -0.00004 2.05170 R19 2.69249 0.00005 0.00000 0.00168 0.00168 2.69417 R20 2.68989 0.00021 0.00000 0.00063 0.00063 2.69052 A1 2.05998 -0.00030 0.00000 -0.00086 -0.00084 2.05914 A2 2.08489 0.00017 0.00000 0.00685 0.00674 2.09163 A3 2.12321 0.00013 0.00000 -0.00595 -0.00586 2.11736 A4 2.05926 -0.00030 0.00000 -0.00059 -0.00059 2.05867 A5 2.08783 -0.00029 0.00000 0.00495 0.00486 2.09269 A6 2.12055 0.00060 0.00000 -0.00368 -0.00360 2.11695 A7 2.11836 0.00003 0.00000 0.00107 0.00105 2.11940 A8 2.04368 0.00014 0.00000 0.00061 0.00062 2.04430 A9 2.12101 -0.00017 0.00000 -0.00166 -0.00165 2.11936 A10 2.10486 0.00025 0.00000 -0.00019 -0.00019 2.10467 A11 2.12343 -0.00021 0.00000 -0.00061 -0.00061 2.12282 A12 2.05489 -0.00004 0.00000 0.00080 0.00080 2.05569 A13 2.10483 0.00028 0.00000 -0.00019 -0.00019 2.10464 A14 2.05491 -0.00005 0.00000 0.00082 0.00083 2.05573 A15 2.12344 -0.00022 0.00000 -0.00064 -0.00063 2.12281 A16 2.11808 0.00006 0.00000 0.00117 0.00114 2.11921 A17 2.04401 0.00009 0.00000 0.00035 0.00037 2.04438 A18 2.12096 -0.00014 0.00000 -0.00152 -0.00150 2.11945 A19 2.15869 0.00031 0.00000 0.00357 0.00354 2.16223 A20 1.59168 -0.00020 0.00000 0.00313 0.00304 1.59472 A21 2.12438 -0.00024 0.00000 -0.00708 -0.00706 2.11733 A22 1.45596 -0.00033 0.00000 -0.00963 -0.00957 1.44638 A23 1.95040 -0.00004 0.00000 0.00328 0.00330 1.95370 A24 1.96692 0.00052 0.00000 0.00829 0.00834 1.97526 A25 1.59417 -0.00061 0.00000 0.00112 0.00110 1.59527 A26 2.11850 0.00014 0.00000 -0.00352 -0.00352 2.11498 A27 2.16841 -0.00008 0.00000 -0.00233 -0.00235 2.16607 A28 1.96952 0.00071 0.00000 0.00864 0.00867 1.97819 A29 1.44646 -0.00014 0.00000 -0.00561 -0.00562 1.44084 A30 1.94879 -0.00003 0.00000 0.00443 0.00444 1.95323 A31 1.26887 0.00135 0.00000 0.01146 0.01138 1.28025 A32 1.86928 -0.00006 0.00000 -0.00651 -0.00644 1.86284 A33 1.97120 -0.00009 0.00000 0.01350 0.01334 1.98454 A34 1.88520 -0.00025 0.00000 -0.01528 -0.01527 1.86993 A35 1.96762 -0.00002 0.00000 0.01426 0.01410 1.98173 A36 2.25478 -0.00021 0.00000 -0.00817 -0.00813 2.24665 D1 -0.01494 0.00004 0.00000 0.00730 0.00731 -0.00763 D2 2.94105 0.00017 0.00000 0.01087 0.01090 2.95195 D3 -2.97384 0.00007 0.00000 0.00770 0.00770 -2.96613 D4 -0.01785 0.00020 0.00000 0.01126 0.01129 -0.00656 D5 0.04242 -0.00013 0.00000 -0.01070 -0.01071 0.03171 D6 -3.11711 -0.00006 0.00000 -0.01054 -0.01053 -3.12764 D7 2.99709 -0.00015 0.00000 -0.00969 -0.00971 2.98738 D8 -0.16244 -0.00008 0.00000 -0.00952 -0.00954 -0.17197 D9 -0.62989 -0.00008 0.00000 -0.01099 -0.01097 -0.64086 D10 0.81678 -0.00063 0.00000 -0.02071 -0.02069 0.79608 D11 2.87302 -0.00021 0.00000 -0.01079 -0.01082 2.86220 D12 2.70123 -0.00002 0.00000 -0.01119 -0.01116 2.69006 D13 -2.13529 -0.00056 0.00000 -0.02091 -0.02088 -2.15618 D14 -0.07905 -0.00014 0.00000 -0.01100 -0.01101 -0.09006 D15 -0.02210 0.00007 0.00000 0.00076 0.00075 -0.02135 D16 3.13717 0.00002 0.00000 -0.00026 -0.00027 3.13690 D17 -2.97442 0.00004 0.00000 -0.00385 -0.00385 -2.97827 D18 0.18485 -0.00001 0.00000 -0.00487 -0.00487 0.17998 D19 -0.79069 0.00037 0.00000 0.00414 0.00416 -0.78653 D20 -2.84980 -0.00012 0.00000 -0.00598 -0.00597 -2.85577 D21 0.64556 -0.00021 0.00000 -0.00173 -0.00172 0.64383 D22 2.15860 0.00040 0.00000 0.00822 0.00824 2.16684 D23 0.09949 -0.00008 0.00000 -0.00190 -0.00189 0.09760 D24 -2.68834 -0.00018 0.00000 0.00235 0.00236 -2.68598 D25 0.03319 -0.00009 0.00000 -0.00589 -0.00589 0.02730 D26 -3.11321 -0.00014 0.00000 -0.00571 -0.00570 -3.11891 D27 -3.12686 -0.00004 0.00000 -0.00480 -0.00480 -3.13166 D28 0.00992 -0.00009 0.00000 -0.00461 -0.00461 0.00531 D29 -0.00549 0.00001 0.00000 0.00264 0.00264 -0.00285 D30 3.13171 -0.00006 0.00000 0.00243 0.00243 3.13413 D31 3.14073 0.00006 0.00000 0.00246 0.00247 -3.13999 D32 -0.00526 0.00000 0.00000 0.00225 0.00225 -0.00301 D33 -0.03298 0.00009 0.00000 0.00585 0.00584 -0.02714 D34 3.12734 0.00001 0.00000 0.00565 0.00564 3.13298 D35 3.11318 0.00016 0.00000 0.00606 0.00606 3.11925 D36 -0.00968 0.00008 0.00000 0.00586 0.00586 -0.00382 D37 -0.89387 -0.00022 0.00000 0.01537 0.01535 -0.87852 D38 -2.71018 -0.00029 0.00000 0.02745 0.02746 -2.68272 D39 0.98975 0.00024 0.00000 0.03247 0.03255 1.02230 D40 1.26649 0.00014 0.00000 0.01908 0.01904 1.28553 D41 -0.54983 0.00007 0.00000 0.03116 0.03116 -0.51867 D42 -3.13307 0.00060 0.00000 0.03617 0.03624 -3.09683 D43 -3.08183 -0.00002 0.00000 0.01905 0.01900 -3.06283 D44 1.38503 -0.00009 0.00000 0.03113 0.03112 1.41615 D45 -1.19821 0.00044 0.00000 0.03615 0.03620 -1.16201 D46 0.88809 -0.00011 0.00000 -0.01204 -0.01200 0.87609 D47 2.68336 0.00025 0.00000 -0.01232 -0.01235 2.67101 D48 -1.00016 -0.00047 0.00000 -0.02807 -0.02815 -1.02831 D49 3.07155 -0.00005 0.00000 -0.01262 -0.01255 3.05900 D50 -1.41636 0.00031 0.00000 -0.01290 -0.01290 -1.42926 D51 1.18331 -0.00041 0.00000 -0.02865 -0.02870 1.15460 D52 -1.28228 -0.00012 0.00000 -0.00986 -0.00981 -1.29208 D53 0.51300 0.00024 0.00000 -0.01014 -0.01015 0.50284 D54 3.11267 -0.00048 0.00000 -0.02589 -0.02596 3.08671 Item Value Threshold Converged? Maximum Force 0.005804 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.092398 0.001800 NO RMS Displacement 0.017137 0.001200 NO Predicted change in Energy=-1.271618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415942 1.117981 -0.345449 2 6 0 -3.418455 -0.342019 -0.364677 3 6 0 -2.193597 -1.032390 0.018883 4 6 0 -1.074376 -0.348912 0.360029 5 6 0 -1.074136 1.098715 0.385438 6 6 0 -2.192266 1.794176 0.065285 7 6 0 -4.596812 1.806343 -0.496296 8 6 0 -4.601883 -1.023413 -0.525705 9 1 0 -2.211769 -2.122034 0.004096 10 1 0 -0.150912 -0.861674 0.627135 11 1 0 -0.151360 1.601471 0.673137 12 1 0 -2.209860 2.883703 0.087478 13 1 0 -5.401981 1.490806 -1.153298 14 16 0 -5.690954 0.380034 1.044011 15 1 0 -4.674529 2.855432 -0.235546 16 8 0 -7.075624 0.394625 0.704783 17 8 0 -5.090307 0.363139 2.334762 18 1 0 -4.679606 -2.077659 -0.285693 19 1 0 -5.411449 -0.693732 -1.169666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460128 0.000000 3 C 2.500192 1.457397 0.000000 4 C 2.851737 2.453559 1.355056 0.000000 5 C 2.453288 2.852055 2.434987 1.447850 0.000000 6 C 1.457163 2.500346 2.826947 2.435032 1.355131 7 C 1.375155 2.453835 3.754897 4.217342 3.699654 8 C 2.454488 1.375038 2.469109 3.699024 4.216468 9 H 3.474178 2.181866 1.089896 2.136425 3.436983 10 H 3.940225 3.454065 2.138148 1.089521 2.180340 11 H 3.453806 3.940573 3.396469 2.180365 1.089518 12 H 2.181704 3.474251 3.916727 3.437064 2.136547 13 H 2.176228 2.813458 4.246676 4.939928 4.609955 14 S 2.766016 2.769479 3.908623 4.723557 4.718605 15 H 2.148221 3.437744 4.618973 4.856298 4.053949 16 O 3.875500 3.880886 5.132350 6.056953 6.051081 17 O 3.249125 3.252585 3.962540 4.531477 4.524441 18 H 3.436936 2.146903 2.713963 4.050087 4.851720 19 H 2.818454 2.178012 3.447014 4.611840 4.944037 6 7 8 9 10 6 C 0.000000 7 C 2.469283 0.000000 8 C 3.754241 2.829913 0.000000 9 H 3.916737 4.622874 2.683338 0.000000 10 H 3.396519 5.305321 4.600689 2.494758 0.000000 11 H 2.138204 4.601259 5.304186 4.307829 2.463575 12 H 1.089895 2.683101 4.622047 5.006432 4.307940 13 H 3.446628 1.086054 2.712071 4.956776 6.023108 14 S 3.898528 2.367288 2.370600 4.409818 5.692775 15 H 2.716319 1.083798 3.890360 5.558577 5.918125 16 O 5.120047 3.095165 3.105531 5.521016 7.038178 17 O 3.949307 3.215784 3.216109 4.460277 5.367846 18 H 4.615317 3.890589 1.084012 2.485190 4.777127 19 H 4.251814 2.714302 1.085713 3.695364 5.561470 11 12 13 14 15 11 H 0.000000 12 H 2.494902 0.000000 13 H 5.560318 3.697205 0.000000 14 S 5.684766 4.393328 2.479009 0.000000 15 H 4.780918 2.485907 1.798238 2.966139 0.000000 16 O 7.028720 5.500203 2.730414 1.425692 3.564414 17 O 5.356086 4.438525 3.679041 1.423764 3.604286 18 H 5.912729 5.554639 3.742794 2.971732 4.933349 19 H 6.027638 4.962723 2.184620 2.476178 3.743287 16 17 18 19 16 O 0.000000 17 O 2.568912 0.000000 18 H 3.582476 3.604575 0.000000 19 H 2.732683 3.674388 1.797848 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 0.654782 0.725363 -0.650315 2 6 0 0.658848 -0.734740 -0.642737 3 6 0 1.808299 -1.411656 -0.055750 4 6 0 2.856982 -0.716279 0.447133 5 6 0 2.849715 0.731552 0.445520 6 6 0 1.795473 1.415255 -0.061929 7 6 0 -0.488434 1.404657 -1.000553 8 6 0 -0.482009 -1.425160 -0.978142 9 1 0 1.795316 -2.501472 -0.053129 10 1 0 3.727104 -1.219291 0.867754 11 1 0 3.713451 1.244245 0.867606 12 1 0 1.771967 2.504896 -0.062953 13 1 0 -1.177498 1.073183 -1.771805 14 16 0 -1.811290 0.000286 0.371250 15 1 0 -0.609320 2.457805 -0.774983 16 8 0 -3.123976 0.001484 -0.185033 17 8 0 -1.424613 0.009613 1.741469 18 1 0 -0.594584 -2.475353 -0.734204 19 1 0 -1.179032 -1.111319 -1.749137 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038885 0.7009348 0.6544126 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6780568880 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005365 0.001769 0.001129 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401099927194E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000938117 0.000339191 0.000240482 2 6 -0.000699751 -0.000313349 0.000236375 3 6 0.000138421 0.000094995 0.000052560 4 6 -0.000149468 -0.000139681 -0.000108670 5 6 -0.000197556 0.000184736 -0.000098833 6 6 0.000329649 -0.000108953 -0.000153971 7 6 0.000809498 -0.000992774 -0.000076532 8 6 0.000744498 0.000805452 0.000053408 9 1 0.000019900 0.000002639 -0.000026149 10 1 -0.000022964 -0.000015236 0.000050377 11 1 -0.000019068 0.000013904 0.000032239 12 1 0.000025536 0.000001718 -0.000009033 13 1 -0.000101140 0.000270812 -0.000021257 14 16 0.000055817 0.000078439 -0.000034188 15 1 0.000056137 -0.000071229 -0.000026021 16 8 0.000014904 -0.000090462 0.000141704 17 8 -0.000068804 0.000010521 0.000018020 18 1 0.000015773 0.000065754 -0.000149717 19 1 -0.000013264 -0.000136476 -0.000120793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992774 RMS 0.000298099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984692 RMS 0.000152946 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04797 0.00374 0.00546 0.00800 0.01061 Eigenvalues --- 0.01228 0.01306 0.01808 0.01906 0.02177 Eigenvalues --- 0.02303 0.02651 0.02729 0.02781 0.03009 Eigenvalues --- 0.03413 0.03519 0.04223 0.04451 0.04680 Eigenvalues --- 0.05002 0.05580 0.05968 0.07823 0.10231 Eigenvalues --- 0.10727 0.10915 0.11073 0.11293 0.11378 Eigenvalues --- 0.14715 0.15242 0.15552 0.24356 0.24536 Eigenvalues --- 0.25604 0.26075 0.26310 0.26404 0.27606 Eigenvalues --- 0.28107 0.30162 0.36545 0.39718 0.47049 Eigenvalues --- 0.49466 0.51773 0.52163 0.53629 0.55602 Eigenvalues --- 0.71059 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.56426 -0.51575 -0.26050 -0.20940 0.20236 D24 A31 D10 A35 D53 1 0.17208 0.16085 -0.13697 -0.12612 0.11455 RFO step: Lambda0=2.998782090D-07 Lambda=-2.82179199D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00925299 RMS(Int)= 0.00003447 Iteration 2 RMS(Cart)= 0.00005011 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75924 -0.00027 0.00000 -0.00168 -0.00169 2.75755 R2 2.75364 0.00007 0.00000 0.00072 0.00072 2.75436 R3 2.59867 -0.00098 0.00000 -0.00322 -0.00322 2.59544 R4 2.75408 -0.00002 0.00000 0.00047 0.00047 2.75455 R5 2.59845 -0.00091 0.00000 -0.00360 -0.00360 2.59484 R6 2.56069 -0.00021 0.00000 -0.00096 -0.00096 2.55973 R7 2.05960 0.00000 0.00000 0.00004 0.00004 2.05965 R8 2.73604 0.00005 0.00000 0.00071 0.00072 2.73676 R9 2.05890 0.00000 0.00000 0.00004 0.00004 2.05893 R10 2.56083 -0.00027 0.00000 -0.00111 -0.00111 2.55972 R11 2.05889 0.00000 0.00000 0.00005 0.00005 2.05894 R12 2.05960 0.00000 0.00000 0.00007 0.00007 2.05967 R13 2.05234 0.00001 0.00000 -0.00004 -0.00004 2.05231 R14 4.47353 -0.00005 0.00000 -0.00443 -0.00443 4.46910 R15 2.04808 -0.00008 0.00000 0.00075 0.00075 2.04884 R16 4.47979 -0.00004 0.00000 -0.00061 -0.00061 4.47918 R17 2.04849 -0.00010 0.00000 0.00009 0.00009 2.04857 R18 2.05170 0.00004 0.00000 0.00062 0.00062 2.05232 R19 2.69417 -0.00005 0.00000 0.00058 0.00058 2.69475 R20 2.69052 -0.00001 0.00000 0.00039 0.00039 2.69092 A1 2.05914 -0.00001 0.00000 -0.00003 -0.00006 2.05909 A2 2.09163 0.00001 0.00000 -0.00090 -0.00092 2.09071 A3 2.11736 0.00002 0.00000 0.00141 0.00144 2.11880 A4 2.05867 0.00002 0.00000 0.00041 0.00040 2.05906 A5 2.09269 -0.00001 0.00000 -0.00205 -0.00207 2.09063 A6 2.11695 0.00001 0.00000 0.00196 0.00199 2.11894 A7 2.11940 0.00000 0.00000 -0.00019 -0.00021 2.11919 A8 2.04430 0.00001 0.00000 -0.00003 -0.00003 2.04428 A9 2.11936 -0.00001 0.00000 0.00021 0.00022 2.11958 A10 2.10467 0.00000 0.00000 -0.00001 -0.00002 2.10465 A11 2.12282 -0.00001 0.00000 0.00005 0.00005 2.12287 A12 2.05569 0.00002 0.00000 -0.00004 -0.00004 2.05565 A13 2.10464 -0.00001 0.00000 0.00003 0.00002 2.10466 A14 2.05573 0.00002 0.00000 -0.00010 -0.00009 2.05564 A15 2.12281 -0.00001 0.00000 0.00006 0.00007 2.12287 A16 2.11921 0.00001 0.00000 0.00009 0.00006 2.11928 A17 2.04438 0.00002 0.00000 -0.00012 -0.00010 2.04427 A18 2.11945 -0.00003 0.00000 0.00003 0.00005 2.11950 A19 2.16223 0.00017 0.00000 0.00665 0.00664 2.16888 A20 1.59472 0.00007 0.00000 0.00338 0.00337 1.59809 A21 2.11733 -0.00010 0.00000 -0.00418 -0.00418 2.11314 A22 1.44638 0.00009 0.00000 0.00042 0.00040 1.44679 A23 1.95370 -0.00009 0.00000 -0.00359 -0.00359 1.95011 A24 1.97526 -0.00005 0.00000 0.00120 0.00122 1.97648 A25 1.59527 0.00004 0.00000 -0.00108 -0.00110 1.59417 A26 2.11498 -0.00007 0.00000 -0.00050 -0.00049 2.11448 A27 2.16607 0.00009 0.00000 0.00398 0.00398 2.17004 A28 1.97819 -0.00003 0.00000 0.00049 0.00050 1.97869 A29 1.44084 0.00015 0.00000 0.00573 0.00574 1.44658 A30 1.95323 -0.00007 0.00000 -0.00479 -0.00479 1.94843 A31 1.28025 -0.00032 0.00000 -0.00245 -0.00245 1.27779 A32 1.86284 0.00014 0.00000 -0.00227 -0.00228 1.86056 A33 1.98454 0.00010 0.00000 0.00771 0.00770 1.99224 A34 1.86993 0.00010 0.00000 -0.00481 -0.00481 1.86512 A35 1.98173 0.00008 0.00000 0.00980 0.00978 1.99151 A36 2.24665 -0.00015 0.00000 -0.00614 -0.00612 2.24053 D1 -0.00763 0.00006 0.00000 0.01416 0.01416 0.00653 D2 2.95195 0.00016 0.00000 0.01630 0.01630 2.96825 D3 -2.96613 -0.00005 0.00000 0.01115 0.01115 -2.95499 D4 -0.00656 0.00005 0.00000 0.01329 0.01328 0.00673 D5 0.03171 -0.00008 0.00000 -0.01400 -0.01400 0.01771 D6 -3.12764 -0.00005 0.00000 -0.01351 -0.01351 -3.14115 D7 2.98738 0.00003 0.00000 -0.01120 -0.01120 2.97618 D8 -0.17197 0.00006 0.00000 -0.01071 -0.01071 -0.18269 D9 -0.64086 0.00000 0.00000 -0.00856 -0.00857 -0.64943 D10 0.79608 0.00014 0.00000 -0.00622 -0.00622 0.78986 D11 2.86220 0.00009 0.00000 -0.00386 -0.00387 2.85833 D12 2.69006 -0.00011 0.00000 -0.01151 -0.01151 2.67855 D13 -2.15618 0.00003 0.00000 -0.00917 -0.00917 -2.16535 D14 -0.09006 -0.00002 0.00000 -0.00681 -0.00681 -0.09687 D15 -0.02135 0.00000 0.00000 -0.00517 -0.00517 -0.02652 D16 3.13690 0.00002 0.00000 -0.00392 -0.00392 3.13298 D17 -2.97827 -0.00010 0.00000 -0.00690 -0.00690 -2.98516 D18 0.17998 -0.00008 0.00000 -0.00565 -0.00565 0.17433 D19 -0.78653 -0.00020 0.00000 -0.00933 -0.00933 -0.79585 D20 -2.85577 -0.00016 0.00000 -0.00899 -0.00899 -2.86476 D21 0.64383 0.00001 0.00000 -0.00340 -0.00340 0.64043 D22 2.16684 -0.00009 0.00000 -0.00730 -0.00730 2.15954 D23 0.09760 -0.00006 0.00000 -0.00696 -0.00696 0.09064 D24 -2.68598 0.00012 0.00000 -0.00137 -0.00138 -2.68736 D25 0.02730 -0.00004 0.00000 -0.00478 -0.00478 0.02252 D26 -3.11891 -0.00003 0.00000 -0.00518 -0.00519 -3.12410 D27 -3.13166 -0.00006 0.00000 -0.00609 -0.00609 -3.13775 D28 0.00531 -0.00005 0.00000 -0.00649 -0.00649 -0.00119 D29 -0.00285 0.00002 0.00000 0.00542 0.00541 0.00257 D30 3.13413 0.00001 0.00000 0.00516 0.00516 3.13929 D31 -3.13999 0.00001 0.00000 0.00581 0.00580 -3.13418 D32 -0.00301 0.00000 0.00000 0.00555 0.00555 0.00254 D33 -0.02714 0.00005 0.00000 0.00428 0.00428 -0.02286 D34 3.13298 0.00001 0.00000 0.00377 0.00377 3.13676 D35 3.11925 0.00005 0.00000 0.00455 0.00455 3.12380 D36 -0.00382 0.00002 0.00000 0.00404 0.00404 0.00022 D37 -0.87852 -0.00005 0.00000 0.00055 0.00056 -0.87797 D38 -2.68272 -0.00005 0.00000 0.00575 0.00574 -2.67698 D39 1.02230 -0.00010 0.00000 0.00921 0.00922 1.03152 D40 1.28553 0.00011 0.00000 0.00679 0.00679 1.29232 D41 -0.51867 0.00011 0.00000 0.01198 0.01198 -0.50669 D42 -3.09683 0.00006 0.00000 0.01545 0.01546 -3.08137 D43 -3.06283 0.00004 0.00000 0.00309 0.00309 -3.05975 D44 1.41615 0.00005 0.00000 0.00828 0.00827 1.42442 D45 -1.16201 0.00000 0.00000 0.01175 0.01175 -1.15026 D46 0.87609 0.00006 0.00000 0.00411 0.00411 0.88020 D47 2.67101 0.00010 0.00000 0.00221 0.00222 2.67323 D48 -1.02831 0.00008 0.00000 -0.00190 -0.00191 -1.03021 D49 3.05900 -0.00001 0.00000 0.00312 0.00312 3.06211 D50 -1.42926 0.00004 0.00000 0.00122 0.00122 -1.42804 D51 1.15460 0.00001 0.00000 -0.00289 -0.00290 1.15170 D52 -1.29208 -0.00002 0.00000 0.00028 0.00028 -1.29180 D53 0.50284 0.00002 0.00000 -0.00162 -0.00162 0.50123 D54 3.08671 0.00000 0.00000 -0.00573 -0.00574 3.08097 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.045066 0.001800 NO RMS Displacement 0.009262 0.001200 NO Predicted change in Energy=-1.401317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416166 1.118346 -0.344707 2 6 0 -3.418483 -0.340764 -0.363371 3 6 0 -2.195402 -1.031521 0.026054 4 6 0 -1.076321 -0.348355 0.366276 5 6 0 -1.072322 1.099814 0.379213 6 6 0 -2.188437 1.795107 0.054178 7 6 0 -4.597305 1.804453 -0.487982 8 6 0 -4.600526 -1.018866 -0.532020 9 1 0 -2.215027 -2.121207 0.015082 10 1 0 -0.155529 -0.861202 0.642370 11 1 0 -0.148007 1.602561 0.662041 12 1 0 -2.202219 2.884909 0.063630 13 1 0 -5.407162 1.497538 -1.143275 14 16 0 -5.689289 0.374230 1.046619 15 1 0 -4.671093 2.853071 -0.222579 16 8 0 -7.072964 0.387182 0.702015 17 8 0 -5.101441 0.353641 2.343424 18 1 0 -4.679247 -2.074888 -0.300066 19 1 0 -5.408877 -0.689456 -1.178193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459231 0.000000 3 C 2.499931 1.457644 0.000000 4 C 2.851593 2.453195 1.354551 0.000000 5 C 2.453163 2.851521 2.434875 1.448232 0.000000 6 C 1.457543 2.499861 2.826776 2.434879 1.354546 7 C 1.373449 2.450940 3.751816 4.214460 3.697844 8 C 2.450606 1.373131 2.469054 3.698181 4.215136 9 H 3.473742 2.182089 1.089918 2.136117 3.437054 10 H 3.940138 3.453873 2.137740 1.089540 2.180675 11 H 3.453819 3.940050 3.396276 2.180669 1.089543 12 H 2.182006 3.473700 3.916616 3.437039 2.136077 13 H 2.178431 2.818235 4.251926 4.943910 4.611615 14 S 2.767053 2.766921 3.901915 4.718525 4.721047 15 H 2.144534 3.433575 4.613125 4.849563 4.048113 16 O 3.873293 3.875588 5.124476 6.050906 6.051425 17 O 3.263583 3.262099 3.966603 4.539108 4.544084 18 H 3.434255 2.144929 2.713754 4.050433 4.852841 19 H 2.816690 2.178804 3.448716 4.612242 4.942946 6 7 8 9 10 6 C 0.000000 7 C 2.469144 0.000000 8 C 3.752365 2.823664 0.000000 9 H 3.916600 4.619430 2.684228 0.000000 10 H 3.396272 5.302150 4.600222 2.494521 0.000000 11 H 2.137738 4.599953 5.303073 4.307851 2.463853 12 H 1.089930 2.684790 4.620187 5.006368 4.307810 13 H 3.447119 1.086035 2.712303 4.962543 6.027589 14 S 3.906379 2.364945 2.370280 4.400202 5.684383 15 H 2.712832 1.084197 3.884923 5.552674 5.910522 16 O 5.124504 3.090895 3.100446 5.510303 7.029433 17 O 3.975433 3.221160 3.225349 4.458412 5.369495 18 H 4.615895 3.884754 1.084059 2.484722 4.777577 19 H 4.250062 2.711941 1.086040 3.697904 5.562519 11 12 13 14 15 11 H 0.000000 12 H 2.494453 0.000000 13 H 5.561376 3.695006 0.000000 14 S 5.688805 4.407883 2.477307 0.000000 15 H 4.775419 2.485611 1.796371 2.965170 0.000000 16 O 7.030915 5.510928 2.722661 1.426000 3.564333 17 O 5.378044 4.473283 3.682260 1.423972 3.607869 18 H 5.914509 5.555855 3.742071 2.971856 4.928575 19 H 6.026322 4.959926 2.187274 2.481904 3.742596 16 17 18 19 16 O 0.000000 17 O 2.565590 0.000000 18 H 3.577127 3.614422 0.000000 19 H 2.731943 3.685696 1.795241 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 0.657452 0.731278 -0.643749 2 6 0 0.657909 -0.727948 -0.647600 3 6 0 1.802237 -1.412921 -0.059341 4 6 0 2.852087 -0.724695 0.449549 5 6 0 2.854210 0.723534 0.448131 6 6 0 1.805089 1.413854 -0.059410 7 6 0 -0.485102 1.414159 -0.982282 8 6 0 -0.481697 -1.409463 -0.997350 9 1 0 1.784439 -2.502690 -0.062170 10 1 0 3.716341 -1.233362 0.875484 11 1 0 3.721039 1.230482 0.870878 12 1 0 1.790161 2.503674 -0.063460 13 1 0 -1.178979 1.099427 -1.756201 14 16 0 -1.810111 -0.002042 0.371118 15 1 0 -0.600459 2.465303 -0.742967 16 8 0 -3.120275 0.005379 -0.191813 17 8 0 -1.438664 -0.008622 1.745774 18 1 0 -0.596916 -2.463195 -0.770289 19 1 0 -1.175442 -1.087809 -1.768543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029293 0.7003504 0.6544198 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6628116975 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004413 0.000618 0.000792 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.401584385031E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000941098 -0.000088647 0.000157238 2 6 0.000763581 0.000104321 0.000021623 3 6 -0.000273651 -0.000183369 -0.000194464 4 6 0.000235422 0.000235435 0.000123745 5 6 0.000265235 -0.000260331 0.000129682 6 6 -0.000334100 0.000215324 0.000011661 7 6 -0.000634456 0.000929683 -0.000131451 8 6 -0.000812945 -0.000972102 -0.000087379 9 1 -0.000027957 -0.000001947 0.000067340 10 1 0.000028660 0.000012059 -0.000064532 11 1 0.000028268 -0.000011393 -0.000056794 12 1 -0.000030551 -0.000002746 0.000065986 13 1 0.000028799 -0.000103698 0.000051605 14 16 -0.000414133 0.000001725 0.000035668 15 1 -0.000108202 0.000081514 -0.000072298 16 8 -0.000052750 -0.000061570 -0.000055115 17 8 0.000336383 -0.000007374 -0.000191699 18 1 -0.000062403 -0.000083803 0.000095851 19 1 0.000123703 0.000196917 0.000093334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000972102 RMS 0.000309748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049254 RMS 0.000180876 Search for a saddle point. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04765 0.00137 0.00579 0.00759 0.01040 Eigenvalues --- 0.01229 0.01375 0.01806 0.01950 0.02183 Eigenvalues --- 0.02298 0.02699 0.02729 0.02808 0.03011 Eigenvalues --- 0.03449 0.03479 0.04216 0.04428 0.04606 Eigenvalues --- 0.04967 0.05595 0.05939 0.07853 0.10227 Eigenvalues --- 0.10724 0.10915 0.11073 0.11303 0.11450 Eigenvalues --- 0.14719 0.15247 0.15558 0.24367 0.24546 Eigenvalues --- 0.25603 0.26107 0.26323 0.26405 0.27607 Eigenvalues --- 0.28107 0.30362 0.36861 0.40002 0.47050 Eigenvalues --- 0.49465 0.51838 0.52195 0.53640 0.55838 Eigenvalues --- 0.71189 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.56873 -0.50551 -0.26745 -0.21205 0.19983 D24 A31 D10 A35 D53 1 0.16767 0.15766 -0.14398 -0.12569 0.11815 RFO step: Lambda0=3.807311334D-07 Lambda=-2.60370095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00621100 RMS(Int)= 0.00002334 Iteration 2 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75755 0.00055 0.00000 0.00110 0.00109 2.75864 R2 2.75436 -0.00002 0.00000 -0.00048 -0.00048 2.75388 R3 2.59544 0.00105 0.00000 0.00132 0.00132 2.59676 R4 2.75455 -0.00004 0.00000 -0.00041 -0.00041 2.75413 R5 2.59484 0.00099 0.00000 0.00168 0.00168 2.59652 R6 2.55973 0.00033 0.00000 0.00054 0.00054 2.56027 R7 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R8 2.73676 -0.00006 0.00000 -0.00040 -0.00040 2.73636 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R10 2.55972 0.00036 0.00000 0.00058 0.00058 2.56031 R11 2.05894 0.00000 0.00000 -0.00002 -0.00002 2.05892 R12 2.05967 0.00000 0.00000 -0.00004 -0.00004 2.05962 R13 2.05231 -0.00002 0.00000 -0.00012 -0.00012 2.05219 R14 4.46910 0.00018 0.00000 0.00305 0.00305 4.47215 R15 2.04884 0.00007 0.00000 -0.00038 -0.00038 2.04846 R16 4.47918 0.00003 0.00000 0.00029 0.00029 4.47947 R17 2.04857 0.00011 0.00000 -0.00012 -0.00012 2.04845 R18 2.05232 -0.00009 0.00000 -0.00037 -0.00037 2.05195 R19 2.69475 0.00006 0.00000 -0.00058 -0.00058 2.69417 R20 2.69092 -0.00004 0.00000 -0.00021 -0.00021 2.69070 A1 2.05909 -0.00001 0.00000 0.00005 0.00004 2.05913 A2 2.09071 0.00001 0.00000 0.00013 0.00012 2.09084 A3 2.11880 -0.00001 0.00000 -0.00034 -0.00033 2.11847 A4 2.05906 -0.00003 0.00000 -0.00013 -0.00013 2.05893 A5 2.09063 0.00009 0.00000 0.00071 0.00070 2.09133 A6 2.11894 -0.00007 0.00000 -0.00063 -0.00062 2.11832 A7 2.11919 0.00000 0.00000 0.00000 0.00000 2.11919 A8 2.04428 -0.00001 0.00000 0.00010 0.00010 2.04438 A9 2.11958 0.00001 0.00000 -0.00009 -0.00009 2.11949 A10 2.10465 0.00004 0.00000 0.00007 0.00007 2.10472 A11 2.12287 0.00000 0.00000 -0.00009 -0.00009 2.12278 A12 2.05565 -0.00003 0.00000 0.00002 0.00002 2.05567 A13 2.10466 0.00003 0.00000 0.00005 0.00005 2.10471 A14 2.05564 -0.00003 0.00000 0.00005 0.00005 2.05569 A15 2.12287 0.00000 0.00000 -0.00010 -0.00010 2.12278 A16 2.11928 -0.00003 0.00000 -0.00011 -0.00012 2.11916 A17 2.04427 0.00000 0.00000 0.00015 0.00016 2.04443 A18 2.11950 0.00002 0.00000 -0.00004 -0.00003 2.11947 A19 2.16888 -0.00005 0.00000 -0.00304 -0.00304 2.16583 A20 1.59809 -0.00020 0.00000 -0.00283 -0.00284 1.59525 A21 2.11314 0.00009 0.00000 0.00233 0.00233 2.11548 A22 1.44679 -0.00004 0.00000 0.00095 0.00094 1.44773 A23 1.95011 -0.00001 0.00000 0.00146 0.00146 1.95157 A24 1.97648 0.00016 0.00000 -0.00098 -0.00097 1.97550 A25 1.59417 -0.00016 0.00000 -0.00022 -0.00022 1.59395 A26 2.11448 0.00006 0.00000 0.00085 0.00085 2.11534 A27 2.17004 -0.00009 0.00000 -0.00270 -0.00270 2.16734 A28 1.97869 0.00011 0.00000 -0.00009 -0.00009 1.97860 A29 1.44658 -0.00011 0.00000 -0.00284 -0.00284 1.44375 A30 1.94843 0.00008 0.00000 0.00265 0.00265 1.95109 A31 1.27779 0.00046 0.00000 0.00068 0.00068 1.27847 A32 1.86056 -0.00001 0.00000 0.00586 0.00586 1.86642 A33 1.99224 -0.00029 0.00000 -0.00864 -0.00866 1.98358 A34 1.86512 -0.00008 0.00000 0.00442 0.00441 1.86954 A35 1.99151 -0.00027 0.00000 -0.00831 -0.00833 1.98318 A36 2.24053 0.00026 0.00000 0.00438 0.00440 2.24493 D1 0.00653 -0.00005 0.00000 -0.00810 -0.00810 -0.00157 D2 2.96825 -0.00012 0.00000 -0.00847 -0.00847 2.95977 D3 -2.95499 -0.00001 0.00000 -0.00705 -0.00706 -2.96204 D4 0.00673 -0.00008 0.00000 -0.00743 -0.00743 -0.00070 D5 0.01771 0.00008 0.00000 0.00808 0.00808 0.02580 D6 -3.14115 0.00006 0.00000 0.00815 0.00815 -3.13300 D7 2.97618 0.00004 0.00000 0.00707 0.00707 2.98325 D8 -0.18269 0.00001 0.00000 0.00714 0.00714 -0.17555 D9 -0.64943 0.00003 0.00000 0.00546 0.00546 -0.64397 D10 0.78986 -0.00015 0.00000 0.00486 0.00486 0.79472 D11 2.85833 -0.00006 0.00000 0.00252 0.00252 2.86085 D12 2.67855 0.00008 0.00000 0.00650 0.00650 2.68505 D13 -2.16535 -0.00010 0.00000 0.00590 0.00590 -2.15944 D14 -0.09687 -0.00002 0.00000 0.00356 0.00356 -0.09332 D15 -0.02652 -0.00001 0.00000 0.00284 0.00284 -0.02368 D16 3.13298 -0.00003 0.00000 0.00213 0.00213 3.13510 D17 -2.98516 0.00004 0.00000 0.00307 0.00307 -2.98209 D18 0.17433 0.00003 0.00000 0.00236 0.00236 0.17669 D19 -0.79585 0.00021 0.00000 0.00370 0.00369 -0.79216 D20 -2.86476 0.00016 0.00000 0.00365 0.00365 -2.86110 D21 0.64043 -0.00002 0.00000 0.00029 0.00029 0.64072 D22 2.15954 0.00014 0.00000 0.00337 0.00337 2.16291 D23 0.09064 0.00009 0.00000 0.00333 0.00333 0.09396 D24 -2.68736 -0.00009 0.00000 -0.00003 -0.00003 -2.68740 D25 0.02252 0.00005 0.00000 0.00291 0.00291 0.02543 D26 -3.12410 0.00005 0.00000 0.00323 0.00323 -3.12088 D27 -3.13775 0.00007 0.00000 0.00365 0.00365 -3.13410 D28 -0.00119 0.00006 0.00000 0.00397 0.00397 0.00278 D29 0.00257 -0.00002 0.00000 -0.00319 -0.00319 -0.00063 D30 3.13929 0.00000 0.00000 -0.00293 -0.00293 3.13636 D31 -3.13418 -0.00002 0.00000 -0.00350 -0.00350 -3.13768 D32 0.00254 0.00000 0.00000 -0.00324 -0.00324 -0.00070 D33 -0.02286 -0.00005 0.00000 -0.00248 -0.00248 -0.02533 D34 3.13676 -0.00002 0.00000 -0.00255 -0.00255 3.13421 D35 3.12380 -0.00007 0.00000 -0.00275 -0.00275 3.12105 D36 0.00022 -0.00004 0.00000 -0.00282 -0.00282 -0.00260 D37 -0.87797 0.00002 0.00000 -0.00202 -0.00202 -0.87999 D38 -2.67698 -0.00001 0.00000 -0.00551 -0.00552 -2.68250 D39 1.03152 -0.00006 0.00000 -0.00958 -0.00957 1.02195 D40 1.29232 0.00000 0.00000 -0.00477 -0.00477 1.28755 D41 -0.50669 -0.00003 0.00000 -0.00825 -0.00826 -0.51495 D42 -3.08137 -0.00009 0.00000 -0.01233 -0.01231 -3.09369 D43 -3.05975 -0.00003 0.00000 -0.00282 -0.00282 -3.06257 D44 1.42442 -0.00006 0.00000 -0.00630 -0.00631 1.41811 D45 -1.15026 -0.00011 0.00000 -0.01037 -0.01036 -1.16062 D46 0.88020 -0.00006 0.00000 -0.00059 -0.00059 0.87960 D47 2.67323 0.00005 0.00000 0.00479 0.00480 2.67803 D48 -1.03021 0.00004 0.00000 0.00737 0.00736 -1.02285 D49 3.06211 -0.00004 0.00000 0.00023 0.00023 3.06234 D50 -1.42804 0.00008 0.00000 0.00561 0.00562 -1.42242 D51 1.15170 0.00007 0.00000 0.00819 0.00818 1.15989 D52 -1.29180 0.00000 0.00000 0.00194 0.00194 -1.28986 D53 0.50123 0.00012 0.00000 0.00733 0.00733 0.50856 D54 3.08097 0.00011 0.00000 0.00991 0.00990 3.09087 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.027867 0.001800 NO RMS Displacement 0.006214 0.001200 NO Predicted change in Energy=-1.285491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416330 1.118193 -0.345228 2 6 0 -3.418836 -0.341494 -0.364006 3 6 0 -2.195126 -1.032134 0.022822 4 6 0 -1.076100 -0.348776 0.363971 5 6 0 -1.074151 1.099104 0.383904 6 6 0 -2.191136 1.794612 0.061032 7 6 0 -4.597123 1.805034 -0.494424 8 6 0 -4.601643 -1.020746 -0.529891 9 1 0 -2.214021 -2.121792 0.009919 10 1 0 -0.153902 -0.861633 0.635290 11 1 0 -0.150789 1.601820 0.669848 12 1 0 -2.207056 2.884269 0.078030 13 1 0 -5.403957 1.493200 -1.151015 14 16 0 -5.689297 0.377590 1.045110 15 1 0 -4.673705 2.854051 -0.232224 16 8 0 -7.075075 0.388144 0.710282 17 8 0 -5.086695 0.360781 2.335057 18 1 0 -4.680942 -2.075968 -0.294816 19 1 0 -5.409934 -0.689662 -1.174953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459810 0.000000 3 C 2.500141 1.457425 0.000000 4 C 2.851603 2.453246 1.354836 0.000000 5 C 2.453120 2.851709 2.434983 1.448019 0.000000 6 C 1.457289 2.500171 2.827007 2.434993 1.354855 7 C 1.374148 2.452132 3.753219 4.215844 3.698801 8 C 2.452372 1.374021 2.469199 3.698646 4.215684 9 H 3.474072 2.181940 1.089898 2.136306 3.437054 10 H 3.940122 3.453828 2.137939 1.089534 2.180491 11 H 3.453698 3.940235 3.396420 2.180501 1.089534 12 H 2.181861 3.474098 3.916811 3.437064 2.136316 13 H 2.177288 2.815349 4.248741 4.941498 4.610695 14 S 2.765486 2.767252 3.904052 4.719444 4.717770 15 H 2.146384 3.435632 4.616366 4.853485 4.051696 16 O 3.877304 3.880019 5.128713 6.053981 6.051700 17 O 3.247725 3.249597 3.955731 4.524768 4.522458 18 H 3.435760 2.146182 2.714730 4.051182 4.852905 19 H 2.816246 2.177918 3.447744 4.611573 4.942543 6 7 8 9 10 6 C 0.000000 7 C 2.469295 0.000000 8 C 3.753129 2.826006 0.000000 9 H 3.916805 4.620985 2.684108 0.000000 10 H 3.396429 5.303732 4.600582 2.494630 0.000000 11 H 2.137952 4.600729 5.303520 4.307867 2.463697 12 H 1.089906 2.684190 4.620905 5.006530 4.307872 13 H 3.447046 1.085971 2.710983 4.958994 6.024881 14 S 3.900448 2.366560 2.370436 4.404098 5.687198 15 H 2.715062 1.083997 3.886882 5.555870 5.915023 16 O 5.123723 3.098248 3.104975 5.515446 7.033505 17 O 3.951117 3.214267 3.217425 4.452156 5.358726 18 H 4.615967 3.887035 1.083993 2.486094 4.778472 19 H 4.249699 2.710588 1.085843 3.697131 5.561692 11 12 13 14 15 11 H 0.000000 12 H 2.494626 0.000000 13 H 5.560855 3.696728 0.000000 14 S 5.684596 4.398260 2.479712 0.000000 15 H 4.778973 2.486268 1.797042 2.965783 0.000000 16 O 7.029963 5.507085 2.734632 1.425693 3.568696 17 O 5.355022 4.444602 3.679093 1.423859 3.602484 18 H 5.914303 5.555455 3.740961 2.971890 4.930421 19 H 6.026009 4.959978 2.183002 2.479063 3.740143 16 17 18 19 16 O 0.000000 17 O 2.567937 0.000000 18 H 3.579657 3.608131 0.000000 19 H 2.736508 3.678054 1.796639 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 0.655203 0.727535 -0.648584 2 6 0 0.657236 -0.732269 -0.644885 3 6 0 1.803945 -1.412688 -0.056519 4 6 0 2.853221 -0.720334 0.448700 5 6 0 2.850465 0.727681 0.446234 6 6 0 1.798861 1.414309 -0.062001 7 6 0 -0.487181 1.407904 -0.995482 8 6 0 -0.483059 -1.418087 -0.987393 9 1 0 1.788481 -2.502476 -0.055382 10 1 0 3.720615 -1.225795 0.872044 11 1 0 3.715622 1.237895 0.868452 12 1 0 1.779303 2.504036 -0.064668 13 1 0 -1.178173 1.083344 -1.767831 14 16 0 -1.810265 0.000124 0.371343 15 1 0 -0.605830 2.460497 -0.765218 16 8 0 -3.124577 0.000761 -0.181093 17 8 0 -1.421927 0.004957 1.741213 18 1 0 -0.597883 -2.469899 -0.751707 19 1 0 -1.177996 -1.099638 -1.758566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040376 0.7012756 0.6549489 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7192557879 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002901 -0.000711 -0.000377 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400255718711E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036092 0.000047826 0.000145582 2 6 0.000041278 -0.000100232 0.000075242 3 6 0.000001663 -0.000043857 -0.000035779 4 6 0.000025422 -0.000003764 -0.000012310 5 6 0.000028194 0.000002962 -0.000007897 6 6 0.000039951 0.000057449 -0.000039828 7 6 -0.000000552 0.000121741 -0.000114148 8 6 -0.000029675 -0.000090340 -0.000064984 9 1 -0.000002733 -0.000001052 0.000012717 10 1 -0.000001971 0.000000537 0.000009961 11 1 0.000001251 -0.000000956 0.000001338 12 1 -0.000000984 0.000000607 0.000009381 13 1 -0.000051435 0.000045005 0.000029992 14 16 -0.000087569 0.000014990 0.000041061 15 1 -0.000002139 0.000011788 -0.000044398 16 8 -0.000012699 -0.000041053 0.000038429 17 8 0.000006502 -0.000000998 0.000004037 18 1 -0.000000296 -0.000002252 -0.000018884 19 1 0.000009699 -0.000018400 -0.000029514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145582 RMS 0.000045375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149266 RMS 0.000031438 Search for a saddle point. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04829 0.00305 0.00565 0.00602 0.01004 Eigenvalues --- 0.01206 0.01297 0.01778 0.01907 0.02192 Eigenvalues --- 0.02293 0.02705 0.02728 0.02812 0.03010 Eigenvalues --- 0.03388 0.03492 0.04210 0.04410 0.04560 Eigenvalues --- 0.04983 0.05597 0.05927 0.07832 0.10218 Eigenvalues --- 0.10719 0.10915 0.11074 0.11301 0.11533 Eigenvalues --- 0.14720 0.15249 0.15556 0.24369 0.24561 Eigenvalues --- 0.25601 0.26125 0.26328 0.26406 0.27606 Eigenvalues --- 0.28107 0.30353 0.36985 0.40177 0.47051 Eigenvalues --- 0.49464 0.51881 0.52236 0.53648 0.56092 Eigenvalues --- 0.71206 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.56823 -0.50040 -0.27469 -0.21663 0.20552 D24 A31 D10 A35 D11 1 0.16941 0.15800 -0.14657 -0.12075 -0.11340 RFO step: Lambda0=1.612702333D-07 Lambda=-1.73617079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302972 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75864 0.00015 0.00000 0.00024 0.00024 2.75888 R2 2.75388 0.00006 0.00000 -0.00003 -0.00003 2.75384 R3 2.59676 0.00014 0.00000 0.00060 0.00060 2.59736 R4 2.75413 0.00002 0.00000 -0.00015 -0.00015 2.75398 R5 2.59652 0.00008 0.00000 0.00021 0.00021 2.59673 R6 2.56027 0.00003 0.00000 0.00016 0.00016 2.56043 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73636 0.00003 0.00000 -0.00009 -0.00009 2.73627 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56031 0.00004 0.00000 0.00017 0.00017 2.56047 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05961 R13 2.05219 0.00001 0.00000 -0.00019 -0.00019 2.05200 R14 4.47215 0.00012 0.00000 0.00282 0.00282 4.47497 R15 2.04846 0.00000 0.00000 0.00001 0.00001 2.04846 R16 4.47947 0.00009 0.00000 -0.00195 -0.00195 4.47752 R17 2.04845 0.00000 0.00000 -0.00001 -0.00001 2.04844 R18 2.05195 0.00000 0.00000 -0.00003 -0.00003 2.05191 R19 2.69417 0.00000 0.00000 -0.00004 -0.00004 2.69413 R20 2.69070 0.00001 0.00000 0.00007 0.00007 2.69077 A1 2.05913 -0.00001 0.00000 -0.00002 -0.00002 2.05911 A2 2.09084 0.00000 0.00000 0.00042 0.00042 2.09126 A3 2.11847 0.00001 0.00000 -0.00022 -0.00022 2.11825 A4 2.05893 -0.00001 0.00000 0.00005 0.00005 2.05898 A5 2.09133 0.00002 0.00000 0.00009 0.00009 2.09142 A6 2.11832 -0.00001 0.00000 -0.00009 -0.00008 2.11823 A7 2.11919 0.00000 0.00000 -0.00005 -0.00005 2.11914 A8 2.04438 0.00000 0.00000 0.00004 0.00004 2.04442 A9 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A10 2.10472 0.00002 0.00000 0.00004 0.00004 2.10476 A11 2.12278 -0.00001 0.00000 -0.00001 -0.00001 2.12278 A12 2.05567 -0.00001 0.00000 -0.00003 -0.00003 2.05564 A13 2.10471 0.00001 0.00000 0.00003 0.00003 2.10474 A14 2.05569 -0.00001 0.00000 -0.00003 -0.00003 2.05566 A15 2.12278 -0.00001 0.00000 0.00001 0.00001 2.12279 A16 2.11916 -0.00001 0.00000 -0.00002 -0.00002 2.11913 A17 2.04443 0.00001 0.00000 0.00001 0.00001 2.04444 A18 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A19 2.16583 0.00003 0.00000 0.00026 0.00026 2.16609 A20 1.59525 -0.00004 0.00000 -0.00049 -0.00049 1.59475 A21 2.11548 0.00000 0.00000 -0.00007 -0.00007 2.11541 A22 1.44773 -0.00001 0.00000 -0.00136 -0.00136 1.44637 A23 1.95157 -0.00003 0.00000 0.00002 0.00002 1.95158 A24 1.97550 0.00005 0.00000 0.00136 0.00136 1.97687 A25 1.59395 -0.00003 0.00000 -0.00042 -0.00042 1.59353 A26 2.11534 -0.00001 0.00000 0.00042 0.00042 2.11575 A27 2.16734 0.00001 0.00000 -0.00062 -0.00062 2.16672 A28 1.97860 0.00003 0.00000 -0.00065 -0.00065 1.97795 A29 1.44375 0.00002 0.00000 0.00147 0.00147 1.44522 A30 1.95109 -0.00001 0.00000 0.00003 0.00003 1.95112 A31 1.27847 0.00005 0.00000 0.00036 0.00036 1.27883 A32 1.86642 0.00003 0.00000 0.00343 0.00343 1.86985 A33 1.98358 -0.00002 0.00000 -0.00172 -0.00173 1.98185 A34 1.86954 0.00001 0.00000 0.00008 0.00008 1.86962 A35 1.98318 -0.00003 0.00000 -0.00201 -0.00201 1.98117 A36 2.24493 -0.00001 0.00000 0.00009 0.00009 2.24502 D1 -0.00157 0.00001 0.00000 0.00400 0.00400 0.00243 D2 2.95977 0.00003 0.00000 0.00435 0.00435 2.96413 D3 -2.96204 -0.00002 0.00000 0.00292 0.00292 -2.95912 D4 -0.00070 0.00000 0.00000 0.00327 0.00327 0.00257 D5 0.02580 -0.00001 0.00000 -0.00328 -0.00328 0.02252 D6 -3.13300 -0.00001 0.00000 -0.00338 -0.00338 -3.13638 D7 2.98325 0.00002 0.00000 -0.00211 -0.00211 2.98114 D8 -0.17555 0.00002 0.00000 -0.00221 -0.00221 -0.17776 D9 -0.64397 0.00003 0.00000 -0.00059 -0.00059 -0.64456 D10 0.79472 -0.00002 0.00000 -0.00259 -0.00259 0.79213 D11 2.86085 0.00002 0.00000 -0.00130 -0.00130 2.85955 D12 2.68505 0.00000 0.00000 -0.00174 -0.00173 2.68332 D13 -2.15944 -0.00004 0.00000 -0.00373 -0.00373 -2.16318 D14 -0.09332 0.00000 0.00000 -0.00244 -0.00244 -0.09576 D15 -0.02368 -0.00001 0.00000 -0.00214 -0.00215 -0.02583 D16 3.13510 -0.00001 0.00000 -0.00222 -0.00222 3.13288 D17 -2.98209 -0.00003 0.00000 -0.00252 -0.00252 -2.98462 D18 0.17669 -0.00003 0.00000 -0.00260 -0.00260 0.17410 D19 -0.79216 0.00000 0.00000 -0.00257 -0.00257 -0.79473 D20 -2.86110 -0.00001 0.00000 -0.00163 -0.00163 -2.86274 D21 0.64072 0.00001 0.00000 -0.00103 -0.00103 0.63969 D22 2.16291 0.00002 0.00000 -0.00219 -0.00219 2.16072 D23 0.09396 0.00001 0.00000 -0.00125 -0.00125 0.09271 D24 -2.68740 0.00003 0.00000 -0.00065 -0.00065 -2.68805 D25 0.02543 0.00000 0.00000 -0.00064 -0.00064 0.02479 D26 -3.12088 0.00000 0.00000 -0.00070 -0.00070 -3.12158 D27 -3.13410 0.00000 0.00000 -0.00056 -0.00056 -3.13466 D28 0.00278 0.00000 0.00000 -0.00062 -0.00062 0.00216 D29 -0.00063 0.00001 0.00000 0.00151 0.00151 0.00089 D30 3.13636 0.00000 0.00000 0.00200 0.00200 3.13836 D31 -3.13768 0.00001 0.00000 0.00157 0.00157 -3.13611 D32 -0.00070 0.00000 0.00000 0.00206 0.00206 0.00136 D33 -0.02533 0.00000 0.00000 0.00053 0.00053 -0.02481 D34 3.13421 0.00000 0.00000 0.00063 0.00063 3.13484 D35 3.12105 0.00000 0.00000 0.00001 0.00001 3.12106 D36 -0.00260 0.00000 0.00000 0.00012 0.00012 -0.00248 D37 -0.87999 0.00000 0.00000 0.00066 0.00066 -0.87933 D38 -2.68250 -0.00001 0.00000 0.00130 0.00130 -2.68119 D39 1.02195 -0.00001 0.00000 -0.00114 -0.00114 1.02082 D40 1.28755 0.00004 0.00000 0.00107 0.00107 1.28862 D41 -0.51495 0.00002 0.00000 0.00170 0.00170 -0.51325 D42 -3.09369 0.00003 0.00000 -0.00073 -0.00073 -3.09442 D43 -3.06257 0.00000 0.00000 0.00056 0.00056 -3.06200 D44 1.41811 -0.00001 0.00000 0.00120 0.00120 1.41931 D45 -1.16062 -0.00001 0.00000 -0.00124 -0.00124 -1.16186 D46 0.87960 0.00001 0.00000 0.00060 0.00060 0.88021 D47 2.67803 0.00005 0.00000 0.00435 0.00435 2.68238 D48 -1.02285 0.00001 0.00000 0.00204 0.00204 -1.02081 D49 3.06234 -0.00001 0.00000 0.00063 0.00063 3.06297 D50 -1.42242 0.00003 0.00000 0.00438 0.00438 -1.41804 D51 1.15989 -0.00001 0.00000 0.00207 0.00207 1.16196 D52 -1.28986 -0.00001 0.00000 0.00126 0.00126 -1.28860 D53 0.50856 0.00003 0.00000 0.00501 0.00501 0.51357 D54 3.09087 -0.00001 0.00000 0.00270 0.00270 3.09357 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.011550 0.001800 NO RMS Displacement 0.003030 0.001200 NO Predicted change in Energy=-7.875959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416275 1.119028 -0.345035 2 6 0 -3.419188 -0.340787 -0.363433 3 6 0 -2.196471 -1.031719 0.025705 4 6 0 -1.077033 -0.348590 0.366301 5 6 0 -1.073555 1.099287 0.382499 6 6 0 -2.190008 1.795209 0.058311 7 6 0 -4.597041 1.806804 -0.493037 8 6 0 -4.601881 -1.019889 -0.531648 9 1 0 -2.216338 -2.121383 0.015104 10 1 0 -0.155674 -0.861702 0.639992 11 1 0 -0.149387 1.601740 0.666289 12 1 0 -2.204592 2.884922 0.071950 13 1 0 -5.404709 1.495924 -1.148888 14 16 0 -5.689698 0.375186 1.044576 15 1 0 -4.672844 2.855626 -0.229819 16 8 0 -7.076160 0.382032 0.712580 17 8 0 -5.084303 0.356070 2.333224 18 1 0 -4.681936 -2.075364 -0.297990 19 1 0 -5.408726 -0.687803 -1.177971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459934 0.000000 3 C 2.500216 1.457344 0.000000 4 C 2.851658 2.453215 1.354921 0.000000 5 C 2.453167 2.851705 2.435041 1.447971 0.000000 6 C 1.457272 2.500247 2.827123 2.435046 1.354944 7 C 1.374463 2.452811 3.753537 4.215998 3.698932 8 C 2.452642 1.374131 2.469165 3.698852 4.216118 9 H 3.474163 2.181893 1.089897 2.136387 3.437098 10 H 3.940189 3.453800 2.138014 1.089538 2.180433 11 H 3.453744 3.940221 3.396470 2.180437 1.089534 12 H 2.181842 3.474191 3.916923 3.437097 2.136394 13 H 2.177636 2.816512 4.249874 4.942348 4.611004 14 S 2.766365 2.765922 3.901296 4.718113 4.719263 15 H 2.146628 3.436068 4.616185 4.853063 4.051486 16 O 3.880267 3.879912 5.126583 6.053366 6.054310 17 O 3.246151 3.245023 3.948439 4.519242 4.521482 18 H 3.436314 2.146525 2.715052 4.051957 4.854058 19 H 2.815721 2.177649 3.447564 4.611227 4.941909 6 7 8 9 10 6 C 0.000000 7 C 2.469398 0.000000 8 C 3.753660 2.826961 0.000000 9 H 3.916919 4.621321 2.683848 0.000000 10 H 3.396475 5.303812 4.600708 2.494717 0.000000 11 H 2.138037 4.600839 5.304026 4.307897 2.463591 12 H 1.089896 2.684280 4.621566 5.006642 4.307892 13 H 3.446912 1.085870 2.711979 4.960392 6.025849 14 S 3.903462 2.368054 2.369401 4.399648 5.684980 15 H 2.715139 1.084001 3.887899 5.555630 5.914383 16 O 5.128316 3.103146 3.104117 5.511028 7.031733 17 O 3.952632 3.214001 3.214574 4.442598 5.351765 18 H 4.617142 3.887992 1.083989 2.485823 4.779103 19 H 4.248988 2.711279 1.085825 3.697286 5.561456 11 12 13 14 15 11 H 0.000000 12 H 2.494728 0.000000 13 H 5.560978 3.696013 0.000000 14 S 5.687054 4.403492 2.479628 0.000000 15 H 4.778797 2.486803 1.796971 2.968275 0.000000 16 O 7.033493 5.514258 2.738534 1.425674 3.575292 17 O 5.355723 4.449853 3.677911 1.423897 3.603647 18 H 5.915651 5.556845 3.741728 2.970398 4.931470 19 H 6.025277 4.959148 2.183924 2.479639 3.741177 16 17 18 19 16 O 0.000000 17 O 2.568006 0.000000 18 H 3.576641 3.605143 0.000000 19 H 2.738442 3.677419 1.796641 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 0.656222 0.731106 -0.645449 2 6 0 0.655674 -0.728827 -0.647596 3 6 0 1.800124 -1.413652 -0.060142 4 6 0 2.850966 -0.725192 0.447369 5 6 0 2.852417 0.722779 0.447569 6 6 0 1.802478 1.413471 -0.058835 7 6 0 -0.485385 1.415537 -0.988140 8 6 0 -0.485176 -1.411415 -0.995117 9 1 0 1.781750 -2.503393 -0.061484 10 1 0 3.716475 -1.233923 0.870664 11 1 0 3.719512 1.229666 0.869819 12 1 0 1.786358 2.503247 -0.060006 13 1 0 -1.177892 1.096202 -1.761169 14 16 0 -1.810498 -0.000272 0.370993 15 1 0 -0.601869 2.467138 -0.752290 16 8 0 -3.126012 0.000924 -0.178524 17 8 0 -1.419006 -0.004099 1.740007 18 1 0 -0.602014 -2.464315 -0.765371 19 1 0 -1.178125 -1.087717 -1.765868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043487 0.7013554 0.6549094 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7189408583 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002292 -0.000115 0.000454 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400237754019E-02 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223739 0.000158382 0.000064607 2 6 -0.000064131 -0.000036106 0.000003281 3 6 0.000093525 0.000005134 -0.000024136 4 6 -0.000043920 -0.000056596 -0.000010257 5 6 -0.000036483 0.000063757 -0.000058924 6 6 0.000084513 -0.000009370 0.000047517 7 6 0.000256804 -0.000147496 -0.000090860 8 6 0.000031627 0.000024534 -0.000040193 9 1 0.000002480 0.000000166 0.000015068 10 1 -0.000002510 -0.000004452 -0.000007587 11 1 -0.000007623 0.000004215 0.000009571 12 1 -0.000004378 -0.000001840 0.000032174 13 1 -0.000053028 0.000021073 0.000038438 14 16 -0.000029737 -0.000020411 0.000066568 15 1 0.000021588 -0.000012324 -0.000051177 16 8 0.000018009 0.000008050 0.000016109 17 8 -0.000037740 0.000013524 0.000022139 18 1 0.000013445 0.000017566 0.000006492 19 1 -0.000018700 -0.000027808 -0.000038829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256804 RMS 0.000064621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226644 RMS 0.000031084 Search for a saddle point. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04875 0.00471 0.00606 0.00690 0.00877 Eigenvalues --- 0.01135 0.01260 0.01730 0.01876 0.02196 Eigenvalues --- 0.02291 0.02706 0.02727 0.02804 0.03011 Eigenvalues --- 0.03269 0.03452 0.04206 0.04429 0.04564 Eigenvalues --- 0.04976 0.05605 0.05939 0.07803 0.10213 Eigenvalues --- 0.10718 0.10915 0.11073 0.11302 0.11567 Eigenvalues --- 0.14722 0.15252 0.15558 0.24374 0.24577 Eigenvalues --- 0.25601 0.26142 0.26337 0.26407 0.27607 Eigenvalues --- 0.28107 0.30428 0.37290 0.40419 0.47053 Eigenvalues --- 0.49463 0.51890 0.52228 0.53662 0.56209 Eigenvalues --- 0.71274 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D12 D21 1 -0.54831 -0.52546 -0.28306 -0.21681 0.21491 D24 A31 D10 D51 A22 1 0.17451 0.15455 -0.12736 -0.10998 0.10947 RFO step: Lambda0=2.942972092D-07 Lambda=-1.14105448D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162930 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75888 0.00002 0.00000 -0.00012 -0.00012 2.75876 R2 2.75384 0.00005 0.00000 0.00005 0.00005 2.75390 R3 2.59736 -0.00023 0.00000 -0.00045 -0.00045 2.59691 R4 2.75398 0.00004 0.00000 0.00003 0.00003 2.75401 R5 2.59673 -0.00003 0.00000 0.00010 0.00010 2.59683 R6 2.56043 -0.00005 0.00000 -0.00007 -0.00007 2.56036 R7 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R8 2.73627 0.00004 0.00000 0.00004 0.00004 2.73631 R9 2.05893 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56047 -0.00006 0.00000 -0.00009 -0.00009 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05961 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05200 0.00001 0.00000 0.00005 0.00005 2.05204 R14 4.47497 0.00005 0.00000 -0.00126 -0.00126 4.47372 R15 2.04846 -0.00003 0.00000 0.00002 0.00002 2.04848 R16 4.47752 0.00006 0.00000 -0.00116 -0.00116 4.47636 R17 2.04844 -0.00002 0.00000 0.00005 0.00005 2.04849 R18 2.05191 0.00003 0.00000 0.00007 0.00007 2.05198 R19 2.69413 -0.00002 0.00000 0.00002 0.00002 2.69415 R20 2.69077 0.00000 0.00000 0.00003 0.00003 2.69080 A1 2.05911 -0.00001 0.00000 -0.00001 -0.00001 2.05910 A2 2.09126 0.00000 0.00000 -0.00014 -0.00014 2.09112 A3 2.11825 0.00001 0.00000 0.00018 0.00018 2.11843 A4 2.05898 -0.00001 0.00000 0.00003 0.00003 2.05902 A5 2.09142 -0.00002 0.00000 -0.00007 -0.00007 2.09135 A6 2.11823 0.00003 0.00000 0.00011 0.00011 2.11835 A7 2.11914 0.00000 0.00000 -0.00002 -0.00002 2.11911 A8 2.04442 0.00001 0.00000 0.00005 0.00005 2.04446 A9 2.11950 -0.00001 0.00000 -0.00002 -0.00002 2.11948 A10 2.10476 0.00001 0.00000 0.00000 0.00000 2.10475 A11 2.12278 -0.00001 0.00000 -0.00002 -0.00002 2.12275 A12 2.05564 0.00000 0.00000 0.00003 0.00003 2.05567 A13 2.10474 0.00001 0.00000 0.00001 0.00001 2.10475 A14 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 A15 2.12279 -0.00001 0.00000 -0.00003 -0.00003 2.12276 A16 2.11913 0.00000 0.00000 -0.00003 -0.00003 2.11911 A17 2.04444 0.00001 0.00000 0.00003 0.00003 2.04447 A18 2.11948 -0.00001 0.00000 0.00000 0.00000 2.11947 A19 2.16609 0.00004 0.00000 0.00048 0.00048 2.16657 A20 1.59475 0.00003 0.00000 0.00004 0.00004 1.59479 A21 2.11541 -0.00003 0.00000 -0.00024 -0.00024 2.11517 A22 1.44637 -0.00002 0.00000 0.00041 0.00041 1.44678 A23 1.95158 -0.00001 0.00000 -0.00033 -0.00033 1.95125 A24 1.97687 0.00000 0.00000 -0.00003 -0.00003 1.97684 A25 1.59353 0.00000 0.00000 0.00052 0.00052 1.59405 A26 2.11575 0.00000 0.00000 -0.00068 -0.00068 2.11507 A27 2.16672 0.00001 0.00000 0.00042 0.00042 2.16714 A28 1.97795 -0.00001 0.00000 0.00037 0.00037 1.97832 A29 1.44522 0.00002 0.00000 0.00007 0.00007 1.44529 A30 1.95112 -0.00001 0.00000 -0.00002 -0.00002 1.95110 A31 1.27883 -0.00006 0.00000 0.00019 0.00019 1.27901 A32 1.86985 0.00002 0.00000 -0.00060 -0.00060 1.86925 A33 1.98185 0.00002 0.00000 0.00046 0.00046 1.98231 A34 1.86962 0.00000 0.00000 0.00022 0.00022 1.86984 A35 1.98117 0.00004 0.00000 0.00043 0.00043 1.98159 A36 2.24502 -0.00003 0.00000 -0.00040 -0.00040 2.24461 D1 0.00243 -0.00001 0.00000 -0.00237 -0.00237 0.00006 D2 2.96413 0.00001 0.00000 -0.00189 -0.00189 2.96224 D3 -2.95912 -0.00004 0.00000 -0.00253 -0.00253 -2.96166 D4 0.00257 -0.00002 0.00000 -0.00205 -0.00205 0.00052 D5 0.02252 0.00002 0.00000 0.00222 0.00222 0.02474 D6 -3.13638 0.00001 0.00000 0.00232 0.00232 -3.13406 D7 2.98114 0.00004 0.00000 0.00236 0.00236 2.98350 D8 -0.17776 0.00004 0.00000 0.00245 0.00245 -0.17531 D9 -0.64456 0.00004 0.00000 0.00051 0.00051 -0.64405 D10 0.79213 0.00004 0.00000 0.00099 0.00099 0.79313 D11 2.85955 0.00005 0.00000 0.00090 0.00090 2.86045 D12 2.68332 0.00002 0.00000 0.00036 0.00036 2.68368 D13 -2.16318 0.00002 0.00000 0.00084 0.00085 -2.16233 D14 -0.09576 0.00003 0.00000 0.00075 0.00075 -0.09501 D15 -0.02583 0.00000 0.00000 0.00102 0.00102 -0.02481 D16 3.13288 0.00000 0.00000 0.00091 0.00091 3.13380 D17 -2.98462 -0.00001 0.00000 0.00055 0.00055 -2.98407 D18 0.17410 -0.00002 0.00000 0.00044 0.00044 0.17454 D19 -0.79473 -0.00002 0.00000 0.00157 0.00157 -0.79316 D20 -2.86274 -0.00001 0.00000 0.00100 0.00100 -2.86174 D21 0.63969 0.00001 0.00000 0.00198 0.00198 0.64167 D22 2.16072 0.00000 0.00000 0.00206 0.00206 2.16278 D23 0.09271 0.00001 0.00000 0.00149 0.00149 0.09420 D24 -2.68805 0.00003 0.00000 0.00247 0.00247 -2.68558 D25 0.02479 0.00000 0.00000 0.00061 0.00061 0.02540 D26 -3.12158 0.00000 0.00000 0.00065 0.00065 -3.12093 D27 -3.13466 0.00001 0.00000 0.00072 0.00072 -3.13394 D28 0.00216 0.00000 0.00000 0.00076 0.00076 0.00292 D29 0.00089 0.00000 0.00000 -0.00084 -0.00084 0.00005 D30 3.13836 -0.00001 0.00000 -0.00124 -0.00124 3.13712 D31 -3.13611 0.00000 0.00000 -0.00087 -0.00087 -3.13699 D32 0.00136 -0.00001 0.00000 -0.00127 -0.00127 0.00009 D33 -0.02481 -0.00001 0.00000 -0.00063 -0.00063 -0.02544 D34 3.13484 -0.00001 0.00000 -0.00073 -0.00073 3.13411 D35 3.12106 0.00000 0.00000 -0.00021 -0.00021 3.12085 D36 -0.00248 0.00000 0.00000 -0.00031 -0.00031 -0.00279 D37 -0.87933 -0.00003 0.00000 -0.00022 -0.00022 -0.87954 D38 -2.68119 -0.00002 0.00000 -0.00064 -0.00064 -2.68183 D39 1.02082 -0.00001 0.00000 0.00024 0.00024 1.02106 D40 1.28862 0.00001 0.00000 0.00024 0.00024 1.28886 D41 -0.51325 0.00002 0.00000 -0.00018 -0.00018 -0.51343 D42 -3.09442 0.00003 0.00000 0.00070 0.00070 -3.09372 D43 -3.06200 -0.00001 0.00000 0.00005 0.00005 -3.06196 D44 1.41931 0.00000 0.00000 -0.00038 -0.00038 1.41894 D45 -1.16186 0.00001 0.00000 0.00051 0.00051 -1.16135 D46 0.88021 -0.00001 0.00000 -0.00058 -0.00058 0.87962 D47 2.68238 -0.00001 0.00000 -0.00124 -0.00124 2.68114 D48 -1.02081 0.00000 0.00000 -0.00109 -0.00109 -1.02189 D49 3.06297 -0.00002 0.00000 -0.00096 -0.00096 3.06202 D50 -1.41804 -0.00001 0.00000 -0.00161 -0.00161 -1.41965 D51 1.16196 -0.00001 0.00000 -0.00146 -0.00146 1.16050 D52 -1.28860 -0.00001 0.00000 -0.00094 -0.00094 -1.28954 D53 0.51357 -0.00001 0.00000 -0.00159 -0.00159 0.51198 D54 3.09357 -0.00001 0.00000 -0.00144 -0.00144 3.09213 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.001629 0.001200 NO Predicted change in Energy=-4.233877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416337 1.118759 -0.344443 2 6 0 -3.419161 -0.340994 -0.362873 3 6 0 -2.195843 -1.031888 0.024500 4 6 0 -1.076348 -0.348696 0.364634 5 6 0 -1.073571 1.099178 0.382834 6 6 0 -2.190454 1.794991 0.060083 7 6 0 -4.596866 1.806191 -0.493727 8 6 0 -4.602055 -1.020122 -0.529999 9 1 0 -2.215356 -2.121550 0.013062 10 1 0 -0.154398 -0.861750 0.636423 11 1 0 -0.149651 1.601705 0.667304 12 1 0 -2.205745 2.884665 0.075888 13 1 0 -5.404228 1.495326 -1.150001 14 16 0 -5.690114 0.376241 1.043994 15 1 0 -4.672690 2.855217 -0.231293 16 8 0 -7.076344 0.383946 0.711002 17 8 0 -5.086166 0.358083 2.333352 18 1 0 -4.681418 -2.075428 -0.295226 19 1 0 -5.409073 -0.689283 -1.176806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459872 0.000000 3 C 2.500202 1.457361 0.000000 4 C 2.851624 2.453181 1.354884 0.000000 5 C 2.453134 2.851660 2.435024 1.447991 0.000000 6 C 1.457299 2.500208 2.827108 2.435030 1.354898 7 C 1.374226 2.452451 3.753421 4.215965 3.698896 8 C 2.452585 1.374186 2.469305 3.698890 4.216029 9 H 3.474157 2.181938 1.089896 2.136341 3.437076 10 H 3.940148 3.453760 2.137965 1.089535 2.180465 11 H 3.453709 3.940182 3.396455 2.180468 1.089534 12 H 2.181888 3.474156 3.916902 3.437082 2.136351 13 H 2.177714 2.816404 4.249706 4.942173 4.610977 14 S 2.765710 2.766031 3.902836 4.719523 4.719347 15 H 2.146279 3.435755 4.616253 4.853232 4.051479 16 O 3.879377 3.879914 5.127881 6.054476 6.054134 17 O 3.246158 3.246111 3.951808 4.522612 4.522683 18 H 3.435940 2.146190 2.714643 4.051364 4.853293 19 H 2.816530 2.177968 3.447516 4.611349 4.942433 6 7 8 9 10 6 C 0.000000 7 C 2.469342 0.000000 8 C 3.753516 2.826551 0.000000 9 H 3.916902 4.621209 2.684100 0.000000 10 H 3.396463 5.303836 4.600791 2.494639 0.000000 11 H 2.137979 4.600818 5.303906 4.307876 2.463653 12 H 1.089896 2.684218 4.621338 5.006618 4.307882 13 H 3.447093 1.085894 2.712078 4.960183 6.025598 14 S 3.902378 2.367390 2.368788 4.401786 5.687081 15 H 2.714863 1.084010 3.887477 5.555755 5.914706 16 O 5.127053 3.101929 3.103803 5.513060 7.033538 17 O 3.951912 3.213846 3.214435 4.446782 5.356295 18 H 4.616415 3.887611 1.084014 2.485685 4.778587 19 H 4.249826 2.711765 1.085860 3.696891 5.561399 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.560980 3.696398 0.000000 14 S 5.686861 4.401164 2.479455 0.000000 15 H 4.778771 2.486171 1.796796 2.967631 0.000000 16 O 7.033059 5.511778 2.737603 1.425685 3.573885 17 O 5.356444 4.447087 3.678075 1.423912 3.603338 18 H 5.914785 5.556006 3.742109 2.970128 4.931068 19 H 6.025852 4.960207 2.184779 2.479169 3.741622 16 17 18 19 16 O 0.000000 17 O 2.567780 0.000000 18 H 3.577245 3.604888 0.000000 19 H 2.737778 3.677288 1.796681 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 0.655794 0.729720 -0.645981 2 6 0 0.656116 -0.730151 -0.645679 3 6 0 1.801846 -1.413359 -0.058798 4 6 0 2.852487 -0.723427 0.447026 5 6 0 2.852157 0.724564 0.446645 6 6 0 1.801162 1.413749 -0.059500 7 6 0 -0.485760 1.412606 -0.990969 8 6 0 -0.484769 -1.413945 -0.990923 9 1 0 1.784534 -2.503118 -0.059066 10 1 0 3.719185 -1.230947 0.869336 11 1 0 3.718659 1.232706 0.868607 12 1 0 1.783419 2.503500 -0.060485 13 1 0 -1.177783 1.091607 -1.763777 14 16 0 -1.810626 0.000059 0.370639 15 1 0 -0.602682 2.464735 -0.757668 16 8 0 -3.125791 0.000475 -0.179742 17 8 0 -1.420578 -0.000283 1.740086 18 1 0 -0.600527 -2.466332 -0.758181 19 1 0 -1.178037 -1.093171 -1.762659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050670 0.7012538 0.6547701 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7201180038 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000923 0.000050 -0.000163 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400190314360E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051063 -0.000035365 0.000061547 2 6 0.000038992 0.000001227 -0.000007170 3 6 -0.000007518 -0.000010064 -0.000003183 4 6 0.000011728 0.000000863 -0.000013249 5 6 0.000010192 0.000004346 -0.000019659 6 6 0.000015106 0.000012732 0.000004396 7 6 -0.000038167 0.000040670 -0.000035248 8 6 -0.000022871 -0.000013392 -0.000009758 9 1 -0.000000195 0.000000587 0.000003460 10 1 -0.000001771 -0.000000560 0.000005203 11 1 -0.000002302 0.000000311 0.000004962 12 1 -0.000001516 0.000000209 0.000011412 13 1 -0.000025511 0.000009778 0.000011420 14 16 0.000010398 -0.000019426 0.000019713 15 1 -0.000002697 0.000011064 -0.000034552 16 8 -0.000006518 -0.000003634 0.000010033 17 8 -0.000020350 0.000010274 0.000017334 18 1 -0.000017957 0.000004312 -0.000006096 19 1 0.000009893 -0.000013931 -0.000020566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061547 RMS 0.000019249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081951 RMS 0.000012691 Search for a saddle point. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04473 0.00390 0.00529 0.00648 0.00906 Eigenvalues --- 0.00970 0.01252 0.01580 0.01846 0.02203 Eigenvalues --- 0.02225 0.02711 0.02718 0.02744 0.03011 Eigenvalues --- 0.03183 0.03454 0.04218 0.04407 0.04496 Eigenvalues --- 0.04975 0.05623 0.05949 0.07678 0.10218 Eigenvalues --- 0.10718 0.10915 0.11074 0.11303 0.11626 Eigenvalues --- 0.14726 0.15258 0.15559 0.24377 0.24584 Eigenvalues --- 0.25602 0.26157 0.26343 0.26408 0.27608 Eigenvalues --- 0.28107 0.30498 0.37493 0.40624 0.47054 Eigenvalues --- 0.49463 0.51907 0.52231 0.53678 0.56357 Eigenvalues --- 0.71343 Eigenvectors required to have negative eigenvalues: R14 R16 D9 D12 D21 1 -0.55435 -0.52480 -0.30253 -0.22445 0.20488 D24 A31 A22 D10 D19 1 0.15395 0.14902 0.12622 -0.12133 0.09992 RFO step: Lambda0=3.072372622D-08 Lambda=-5.45191494D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136470 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00001 0.00000 -0.00009 -0.00009 2.75867 R2 2.75390 0.00002 0.00000 -0.00018 -0.00018 2.75372 R3 2.59691 0.00008 0.00000 0.00078 0.00078 2.59769 R4 2.75401 0.00000 0.00000 -0.00019 -0.00019 2.75382 R5 2.59683 0.00004 0.00000 0.00050 0.00050 2.59733 R6 2.56036 0.00001 0.00000 0.00020 0.00020 2.56056 R7 2.05961 0.00000 0.00000 -0.00003 -0.00003 2.05958 R8 2.73631 0.00001 0.00000 -0.00007 -0.00007 2.73624 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00000 0.00000 0.00018 0.00018 2.56057 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00002 -0.00002 2.05958 R13 2.05204 0.00001 0.00000 0.00010 0.00010 2.05214 R14 4.47372 0.00003 0.00000 -0.00121 -0.00121 4.47251 R15 2.04848 0.00000 0.00000 -0.00004 -0.00004 2.04844 R16 4.47636 0.00003 0.00000 -0.00059 -0.00059 4.47577 R17 2.04849 0.00000 0.00000 0.00001 0.00001 2.04850 R18 2.05198 0.00000 0.00000 0.00003 0.00003 2.05200 R19 2.69415 0.00000 0.00000 0.00010 0.00010 2.69426 R20 2.69080 0.00001 0.00000 0.00013 0.00013 2.69094 A1 2.05910 0.00000 0.00000 0.00015 0.00015 2.05924 A2 2.09112 -0.00001 0.00000 -0.00032 -0.00032 2.09080 A3 2.11843 0.00001 0.00000 0.00042 0.00042 2.11884 A4 2.05902 0.00000 0.00000 0.00010 0.00010 2.05912 A5 2.09135 0.00000 0.00000 -0.00036 -0.00036 2.09099 A6 2.11835 0.00001 0.00000 0.00039 0.00039 2.11873 A7 2.11911 0.00000 0.00000 -0.00019 -0.00019 2.11893 A8 2.04446 0.00000 0.00000 0.00015 0.00015 2.04461 A9 2.11948 0.00000 0.00000 0.00003 0.00003 2.11951 A10 2.10475 0.00000 0.00000 0.00005 0.00005 2.10481 A11 2.12275 0.00000 0.00000 -0.00006 -0.00006 2.12269 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10475 0.00000 0.00000 0.00005 0.00005 2.10479 A14 2.05568 0.00000 0.00000 0.00001 0.00001 2.05569 A15 2.12276 0.00000 0.00000 -0.00006 -0.00006 2.12269 A16 2.11911 0.00000 0.00000 -0.00021 -0.00021 2.11890 A17 2.04447 0.00000 0.00000 0.00017 0.00017 2.04464 A18 2.11947 0.00000 0.00000 0.00004 0.00004 2.11952 A19 2.16657 0.00001 0.00000 -0.00028 -0.00028 2.16630 A20 1.59479 0.00000 0.00000 -0.00049 -0.00049 1.59430 A21 2.11517 0.00000 0.00000 0.00039 0.00039 2.11556 A22 1.44678 -0.00001 0.00000 0.00071 0.00071 1.44748 A23 1.95125 -0.00001 0.00000 -0.00045 -0.00045 1.95080 A24 1.97684 0.00002 0.00000 0.00076 0.00076 1.97759 A25 1.59405 0.00001 0.00000 0.00001 0.00001 1.59406 A26 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A27 2.16714 0.00000 0.00000 0.00039 0.00039 2.16752 A28 1.97832 -0.00001 0.00000 0.00048 0.00048 1.97880 A29 1.44529 0.00001 0.00000 0.00107 0.00107 1.44636 A30 1.95110 -0.00001 0.00000 -0.00087 -0.00087 1.95024 A31 1.27901 0.00000 0.00000 0.00003 0.00003 1.27904 A32 1.86925 0.00000 0.00000 -0.00017 -0.00017 1.86908 A33 1.98231 0.00002 0.00000 0.00018 0.00018 1.98249 A34 1.86984 0.00000 0.00000 0.00013 0.00013 1.86997 A35 1.98159 0.00002 0.00000 0.00142 0.00142 1.98301 A36 2.24461 -0.00002 0.00000 -0.00104 -0.00104 2.24357 D1 0.00006 0.00000 0.00000 -0.00096 -0.00096 -0.00090 D2 2.96224 0.00001 0.00000 -0.00011 -0.00011 2.96212 D3 -2.96166 -0.00001 0.00000 -0.00254 -0.00254 -2.96420 D4 0.00052 -0.00001 0.00000 -0.00170 -0.00170 -0.00117 D5 0.02474 0.00000 0.00000 0.00151 0.00151 0.02625 D6 -3.13406 0.00000 0.00000 0.00178 0.00178 -3.13228 D7 2.98350 0.00001 0.00000 0.00304 0.00304 2.98654 D8 -0.17531 0.00001 0.00000 0.00331 0.00331 -0.17200 D9 -0.64405 0.00002 0.00000 0.00097 0.00097 -0.64309 D10 0.79313 0.00001 0.00000 0.00150 0.00150 0.79463 D11 2.86045 0.00002 0.00000 0.00222 0.00222 2.86267 D12 2.68368 0.00000 0.00000 -0.00064 -0.00064 2.68304 D13 -2.16233 -0.00001 0.00000 -0.00010 -0.00010 -2.16243 D14 -0.09501 0.00001 0.00000 0.00062 0.00062 -0.09439 D15 -0.02481 -0.00001 0.00000 -0.00025 -0.00025 -0.02506 D16 3.13380 0.00000 0.00000 -0.00018 -0.00018 3.13362 D17 -2.98407 -0.00001 0.00000 -0.00103 -0.00103 -2.98510 D18 0.17454 -0.00001 0.00000 -0.00096 -0.00096 0.17358 D19 -0.79316 0.00000 0.00000 0.00074 0.00074 -0.79242 D20 -2.86174 0.00000 0.00000 0.00014 0.00014 -2.86160 D21 0.64167 0.00002 0.00000 0.00201 0.00201 0.64369 D22 2.16278 0.00000 0.00000 0.00158 0.00158 2.16436 D23 0.09420 0.00000 0.00000 0.00098 0.00098 0.09518 D24 -2.68558 0.00002 0.00000 0.00286 0.00286 -2.68272 D25 0.02540 0.00000 0.00000 0.00098 0.00098 0.02638 D26 -3.12093 0.00000 0.00000 0.00053 0.00053 -3.12040 D27 -3.13394 0.00000 0.00000 0.00091 0.00091 -3.13303 D28 0.00292 0.00000 0.00000 0.00046 0.00046 0.00337 D29 0.00005 0.00000 0.00000 -0.00045 -0.00045 -0.00040 D30 3.13712 -0.00001 0.00000 -0.00100 -0.00100 3.13613 D31 -3.13699 0.00001 0.00000 -0.00001 -0.00001 -3.13700 D32 0.00009 0.00000 0.00000 -0.00056 -0.00056 -0.00047 D33 -0.02544 0.00000 0.00000 -0.00083 -0.00083 -0.02627 D34 3.13411 -0.00001 0.00000 -0.00111 -0.00111 3.13299 D35 3.12085 0.00000 0.00000 -0.00026 -0.00026 3.12059 D36 -0.00279 0.00000 0.00000 -0.00054 -0.00054 -0.00333 D37 -0.87954 -0.00001 0.00000 -0.00093 -0.00093 -0.88047 D38 -2.68183 0.00000 0.00000 -0.00112 -0.00112 -2.68296 D39 1.02106 0.00001 0.00000 0.00062 0.00062 1.02168 D40 1.28886 0.00000 0.00000 -0.00118 -0.00118 1.28768 D41 -0.51343 0.00001 0.00000 -0.00137 -0.00137 -0.51480 D42 -3.09372 0.00002 0.00000 0.00036 0.00036 -3.09336 D43 -3.06196 -0.00001 0.00000 -0.00136 -0.00136 -3.06332 D44 1.41894 -0.00001 0.00000 -0.00155 -0.00155 1.41738 D45 -1.16135 0.00000 0.00000 0.00018 0.00018 -1.16117 D46 0.87962 0.00001 0.00000 0.00048 0.00048 0.88010 D47 2.68114 0.00001 0.00000 0.00027 0.00027 2.68141 D48 -1.02189 0.00000 0.00000 0.00050 0.00050 -1.02139 D49 3.06202 0.00002 0.00000 0.00064 0.00064 3.06265 D50 -1.41965 0.00001 0.00000 0.00043 0.00043 -1.41922 D51 1.16050 0.00000 0.00000 0.00067 0.00067 1.16117 D52 -1.28954 0.00001 0.00000 0.00015 0.00015 -1.28939 D53 0.51198 0.00000 0.00000 -0.00006 -0.00006 0.51192 D54 3.09213 0.00000 0.00000 0.00018 0.00018 3.09231 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007115 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-2.571984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416296 1.118530 -0.342958 2 6 0 -3.418981 -0.341170 -0.361879 3 6 0 -2.195397 -1.032152 0.024117 4 6 0 -1.075552 -0.348811 0.363213 5 6 0 -1.073197 1.099010 0.382755 6 6 0 -2.190681 1.794888 0.061826 7 6 0 -4.597196 1.805755 -0.494039 8 6 0 -4.602289 -1.020053 -0.529241 9 1 0 -2.214809 -2.121798 0.012507 10 1 0 -0.153157 -0.861840 0.633530 11 1 0 -0.149286 1.601556 0.667217 12 1 0 -2.206576 2.884511 0.079654 13 1 0 -5.403580 1.494055 -1.151206 14 16 0 -5.690228 0.376887 1.043854 15 1 0 -4.673722 2.855171 -0.233467 16 8 0 -7.076490 0.384816 0.710767 17 8 0 -5.087667 0.360648 2.333965 18 1 0 -4.681949 -2.075404 -0.294749 19 1 0 -5.408762 -0.690009 -1.177157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459826 0.000000 3 C 2.500154 1.457260 0.000000 4 C 2.851464 2.453055 1.354988 0.000000 5 C 2.452989 2.851545 2.435119 1.447954 0.000000 6 C 1.457204 2.500199 2.827295 2.435116 1.354996 7 C 1.374637 2.452538 3.753776 4.216516 3.699571 8 C 2.452513 1.374449 2.469713 3.699313 4.216238 9 H 3.474140 2.181933 1.089881 2.136442 3.437145 10 H 3.939984 3.453628 2.138021 1.089533 2.180434 11 H 3.453566 3.940067 3.396552 2.180440 1.089533 12 H 2.181905 3.474176 3.917073 3.437149 2.136454 13 H 2.177976 2.815976 4.249181 4.941806 4.611000 14 S 2.764787 2.765909 3.903728 4.720714 4.719692 15 H 2.146865 3.436199 4.617328 4.854724 4.053099 16 O 3.878878 3.880077 5.128777 6.055598 6.054519 17 O 3.245579 3.247251 3.954809 4.525955 4.524199 18 H 3.435901 2.146430 2.715325 4.052177 4.853762 19 H 2.817201 2.178438 3.447584 4.611493 4.942777 6 7 8 9 10 6 C 0.000000 7 C 2.469902 0.000000 8 C 3.753546 2.826032 0.000000 9 H 3.917071 4.621474 2.684659 0.000000 10 H 3.396550 5.304428 4.601287 2.494709 0.000000 11 H 2.138029 4.601533 5.304110 4.307945 2.463629 12 H 1.089885 2.684753 4.621235 5.006766 4.307952 13 H 3.447415 1.085947 2.711023 4.959524 6.025153 14 S 3.901529 2.366748 2.368476 4.402912 5.688757 15 H 2.716043 1.083987 3.887152 5.556705 5.916364 16 O 5.126457 3.101214 3.103699 5.514220 7.035102 17 O 3.951226 3.213487 3.215568 4.450283 5.360536 18 H 4.616570 3.887196 1.084019 2.486632 4.779581 19 H 4.250393 2.711849 1.085874 3.696844 5.561430 11 12 13 14 15 11 H 0.000000 12 H 2.494724 0.000000 13 H 5.561099 3.697191 0.000000 14 S 5.687152 4.399282 2.479620 0.000000 15 H 4.780512 2.487109 1.796546 2.967612 0.000000 16 O 7.033385 5.510249 2.737879 1.425740 3.573168 17 O 5.357752 4.444377 3.678427 1.423983 3.603568 18 H 5.915272 5.555934 3.741030 2.970221 4.930963 19 H 6.026199 4.960923 2.184224 2.479996 3.741542 16 17 18 19 16 O 0.000000 17 O 2.567250 0.000000 18 H 3.577369 3.606812 0.000000 19 H 2.738763 3.678989 1.796168 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 0.655433 0.728290 -0.645969 2 6 0 0.656559 -0.731533 -0.643459 3 6 0 1.803035 -1.413310 -0.056619 4 6 0 2.853899 -0.721895 0.446992 5 6 0 2.852354 0.726057 0.445218 6 6 0 1.800206 1.413981 -0.060508 7 6 0 -0.486468 1.409847 -0.994061 8 6 0 -0.484413 -1.416177 -0.987777 9 1 0 1.786290 -2.503061 -0.055047 10 1 0 3.721466 -1.228286 0.868866 11 1 0 3.718633 1.235340 0.866257 12 1 0 1.781104 2.503698 -0.061588 13 1 0 -1.177236 1.086310 -1.767007 14 16 0 -1.810608 0.000346 0.370291 15 1 0 -0.604214 2.462716 -0.764643 16 8 0 -3.125778 -0.000554 -0.180219 17 8 0 -1.422080 0.004594 1.740238 18 1 0 -0.600000 -2.468233 -0.753435 19 1 0 -1.177078 -1.097905 -1.761108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055371 0.7011010 0.6546096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7094760691 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000996 0.000038 -0.000130 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400206917647E-02 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161509 0.000057495 -0.000106004 2 6 -0.000072572 0.000051372 -0.000031881 3 6 -0.000001828 0.000042533 0.000030204 4 6 -0.000036332 -0.000001736 -0.000010856 5 6 -0.000036949 0.000000531 -0.000004327 6 6 -0.000003901 -0.000039523 0.000023811 7 6 0.000151545 -0.000166075 0.000091670 8 6 0.000033042 0.000024225 0.000075896 9 1 0.000002888 0.000001823 -0.000006653 10 1 -0.000002911 -0.000001051 0.000001715 11 1 -0.000001238 0.000001179 -0.000003823 12 1 0.000004249 -0.000002020 -0.000013253 13 1 0.000005095 0.000009486 0.000011865 14 16 0.000038409 0.000000814 -0.000105284 15 1 0.000028556 -0.000020885 0.000028084 16 8 -0.000004815 -0.000014448 -0.000014385 17 8 0.000015827 -0.000007611 -0.000021316 18 1 0.000013955 0.000006281 0.000029242 19 1 0.000028490 0.000057610 0.000025295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166075 RMS 0.000050582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237588 RMS 0.000033069 Search for a saddle point. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05034 0.00198 0.00539 0.00654 0.00781 Eigenvalues --- 0.01071 0.01248 0.01786 0.01854 0.02209 Eigenvalues --- 0.02261 0.02670 0.02731 0.02821 0.03011 Eigenvalues --- 0.03170 0.03439 0.04233 0.04459 0.04484 Eigenvalues --- 0.04964 0.05636 0.05984 0.07816 0.10220 Eigenvalues --- 0.10719 0.10915 0.11074 0.11305 0.11671 Eigenvalues --- 0.14731 0.15262 0.15561 0.24382 0.24590 Eigenvalues --- 0.25605 0.26170 0.26351 0.26410 0.27609 Eigenvalues --- 0.28107 0.30572 0.37740 0.40876 0.47056 Eigenvalues --- 0.49463 0.51956 0.52311 0.53707 0.56727 Eigenvalues --- 0.71522 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D21 D12 1 -0.55730 -0.52924 -0.26206 0.23067 -0.21565 D24 A31 A22 D19 D53 1 0.20333 0.14149 0.11973 0.10594 0.10150 RFO step: Lambda0=1.777706126D-07 Lambda=-8.84274898D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099137 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75867 -0.00008 0.00000 0.00002 0.00002 2.75869 R2 2.75372 -0.00004 0.00000 0.00026 0.00026 2.75398 R3 2.59769 -0.00024 0.00000 -0.00108 -0.00108 2.59661 R4 2.75382 -0.00004 0.00000 0.00014 0.00014 2.75396 R5 2.59733 -0.00011 0.00000 -0.00040 -0.00040 2.59693 R6 2.56056 -0.00005 0.00000 -0.00025 -0.00025 2.56031 R7 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R8 2.73624 -0.00003 0.00000 0.00012 0.00012 2.73636 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56057 -0.00005 0.00000 -0.00027 -0.00027 2.56030 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05958 0.00000 0.00000 0.00001 0.00001 2.05960 R13 2.05214 -0.00001 0.00000 -0.00015 -0.00015 2.05199 R14 4.47251 -0.00008 0.00000 0.00348 0.00348 4.47599 R15 2.04844 -0.00002 0.00000 0.00003 0.00003 2.04847 R16 4.47577 -0.00012 0.00000 -0.00143 -0.00143 4.47434 R17 2.04850 0.00000 0.00000 -0.00004 -0.00004 2.04846 R18 2.05200 -0.00002 0.00000 0.00003 0.00003 2.05204 R19 2.69426 0.00001 0.00000 -0.00009 -0.00009 2.69417 R20 2.69094 -0.00001 0.00000 -0.00009 -0.00009 2.69085 A1 2.05924 0.00000 0.00000 -0.00016 -0.00016 2.05908 A2 2.09080 0.00002 0.00000 0.00038 0.00038 2.09118 A3 2.11884 -0.00002 0.00000 -0.00029 -0.00029 2.11856 A4 2.05912 0.00000 0.00000 -0.00004 -0.00004 2.05908 A5 2.09099 0.00001 0.00000 0.00020 0.00020 2.09120 A6 2.11873 -0.00001 0.00000 -0.00016 -0.00016 2.11857 A7 2.11893 0.00000 0.00000 0.00011 0.00011 2.11904 A8 2.04461 0.00000 0.00000 -0.00008 -0.00008 2.04454 A9 2.11951 0.00000 0.00000 -0.00003 -0.00003 2.11948 A10 2.10481 -0.00001 0.00000 -0.00003 -0.00003 2.10478 A11 2.12269 0.00000 0.00000 0.00003 0.00003 2.12272 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10479 -0.00001 0.00000 -0.00003 -0.00003 2.10477 A14 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 A15 2.12269 0.00000 0.00000 0.00004 0.00004 2.12273 A16 2.11890 0.00000 0.00000 0.00014 0.00014 2.11903 A17 2.04464 0.00000 0.00000 -0.00011 -0.00011 2.04453 A18 2.11952 0.00000 0.00000 -0.00002 -0.00002 2.11949 A19 2.16630 0.00001 0.00000 0.00083 0.00083 2.16712 A20 1.59430 0.00003 0.00000 -0.00012 -0.00012 1.59418 A21 2.11556 -0.00002 0.00000 -0.00042 -0.00042 2.11514 A22 1.44748 -0.00002 0.00000 -0.00164 -0.00164 1.44584 A23 1.95080 0.00001 0.00000 0.00019 0.00019 1.95098 A24 1.97759 -0.00001 0.00000 0.00022 0.00022 1.97782 A25 1.59406 0.00001 0.00000 0.00062 0.00062 1.59468 A26 2.11507 0.00002 0.00000 0.00009 0.00009 2.11516 A27 2.16752 -0.00004 0.00000 -0.00076 -0.00076 2.16676 A28 1.97880 -0.00002 0.00000 -0.00086 -0.00086 1.97795 A29 1.44636 -0.00002 0.00000 -0.00047 -0.00047 1.44588 A30 1.95024 0.00003 0.00000 0.00082 0.00082 1.95105 A31 1.27904 -0.00002 0.00000 -0.00018 -0.00018 1.27886 A32 1.86908 0.00002 0.00000 0.00133 0.00133 1.87041 A33 1.98249 -0.00002 0.00000 -0.00044 -0.00044 1.98205 A34 1.86997 0.00001 0.00000 -0.00019 -0.00019 1.86979 A35 1.98301 -0.00002 0.00000 -0.00171 -0.00171 1.98131 A36 2.24357 0.00001 0.00000 0.00075 0.00074 2.24431 D1 -0.00090 0.00000 0.00000 -0.00015 -0.00015 -0.00105 D2 2.96212 -0.00001 0.00000 -0.00016 -0.00016 2.96196 D3 -2.96420 0.00002 0.00000 0.00033 0.00033 -2.96387 D4 -0.00117 0.00001 0.00000 0.00032 0.00032 -0.00086 D5 0.02625 0.00000 0.00000 0.00038 0.00038 0.02663 D6 -3.13228 0.00000 0.00000 0.00029 0.00029 -3.13199 D7 2.98654 -0.00001 0.00000 -0.00004 -0.00004 2.98650 D8 -0.17200 -0.00002 0.00000 -0.00013 -0.00013 -0.17213 D9 -0.64309 -0.00002 0.00000 0.00110 0.00110 -0.64199 D10 0.79463 -0.00002 0.00000 -0.00103 -0.00103 0.79360 D11 2.86267 -0.00002 0.00000 -0.00099 -0.00099 2.86168 D12 2.68304 0.00000 0.00000 0.00158 0.00158 2.68462 D13 -2.16243 0.00000 0.00000 -0.00055 -0.00055 -2.16298 D14 -0.09439 0.00000 0.00000 -0.00051 -0.00051 -0.09490 D15 -0.02506 0.00000 0.00000 -0.00014 -0.00014 -0.02520 D16 3.13362 0.00000 0.00000 -0.00015 -0.00015 3.13347 D17 -2.98510 0.00001 0.00000 -0.00017 -0.00017 -2.98527 D18 0.17358 0.00001 0.00000 -0.00017 -0.00017 0.17341 D19 -0.79242 0.00000 0.00000 -0.00050 -0.00050 -0.79292 D20 -2.86160 0.00001 0.00000 0.00008 0.00008 -2.86152 D21 0.64369 -0.00002 0.00000 -0.00060 -0.00060 0.64309 D22 2.16436 -0.00001 0.00000 -0.00050 -0.00050 2.16386 D23 0.09518 0.00000 0.00000 0.00008 0.00008 0.09526 D24 -2.68272 -0.00002 0.00000 -0.00060 -0.00060 -2.68332 D25 0.02638 0.00000 0.00000 0.00022 0.00022 0.02660 D26 -3.12040 0.00000 0.00000 0.00026 0.00026 -3.12014 D27 -3.13303 0.00000 0.00000 0.00023 0.00023 -3.13281 D28 0.00337 0.00000 0.00000 0.00026 0.00026 0.00363 D29 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00039 D30 3.13613 0.00000 0.00000 0.00000 0.00000 3.13612 D31 -3.13700 0.00000 0.00000 -0.00002 -0.00002 -3.13702 D32 -0.00047 0.00000 0.00000 -0.00004 -0.00004 -0.00051 D33 -0.02627 0.00000 0.00000 -0.00032 -0.00032 -0.02658 D34 3.13299 0.00000 0.00000 -0.00022 -0.00022 3.13278 D35 3.12059 0.00000 0.00000 -0.00030 -0.00030 3.12029 D36 -0.00333 0.00000 0.00000 -0.00020 -0.00020 -0.00354 D37 -0.88047 0.00002 0.00000 0.00061 0.00061 -0.87986 D38 -2.68296 0.00001 0.00000 0.00117 0.00117 -2.68179 D39 1.02168 -0.00001 0.00000 -0.00126 -0.00126 1.02042 D40 1.28768 0.00002 0.00000 0.00156 0.00156 1.28923 D41 -0.51480 0.00002 0.00000 0.00211 0.00211 -0.51269 D42 -3.09336 -0.00001 0.00000 -0.00032 -0.00032 -3.09367 D43 -3.06332 0.00002 0.00000 0.00109 0.00109 -3.06223 D44 1.41738 0.00002 0.00000 0.00164 0.00164 1.41903 D45 -1.16117 0.00000 0.00000 -0.00079 -0.00079 -1.16196 D46 0.88010 -0.00004 0.00000 -0.00058 -0.00058 0.87952 D47 2.68141 -0.00002 0.00000 0.00085 0.00085 2.68225 D48 -1.02139 -0.00002 0.00000 -0.00032 -0.00032 -1.02171 D49 3.06265 -0.00002 0.00000 -0.00042 -0.00042 3.06223 D50 -1.41922 -0.00001 0.00000 0.00101 0.00101 -1.41821 D51 1.16117 0.00000 0.00000 -0.00016 -0.00016 1.16101 D52 -1.28939 0.00000 0.00000 0.00025 0.00025 -1.28914 D53 0.51192 0.00002 0.00000 0.00167 0.00167 0.51360 D54 3.09231 0.00002 0.00000 0.00051 0.00051 3.09282 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004856 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-3.532582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416273 1.118872 -0.343558 2 6 0 -3.419248 -0.340846 -0.361781 3 6 0 -2.195754 -1.031873 0.024704 4 6 0 -1.075823 -0.348744 0.363414 5 6 0 -1.073145 1.099147 0.382374 6 6 0 -2.190403 1.795035 0.061284 7 6 0 -4.596324 1.806417 -0.494597 8 6 0 -4.602357 -1.019711 -0.528883 9 1 0 -2.215465 -2.121531 0.013738 10 1 0 -0.153510 -0.861868 0.633841 11 1 0 -0.149101 1.601597 0.666570 12 1 0 -2.206119 2.884671 0.078868 13 1 0 -5.403855 1.495115 -1.150411 14 16 0 -5.691046 0.376084 1.043567 15 1 0 -4.671997 2.855776 -0.233470 16 8 0 -7.077312 0.382246 0.710649 17 8 0 -5.087382 0.358160 2.333088 18 1 0 -4.682149 -2.074906 -0.293830 19 1 0 -5.408555 -0.689051 -1.176857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459835 0.000000 3 C 2.500197 1.457335 0.000000 4 C 2.851563 2.453081 1.354856 0.000000 5 C 2.453082 2.851586 2.435041 1.448018 0.000000 6 C 1.457343 2.500206 2.827149 2.435027 1.354851 7 C 1.374064 2.452323 3.753439 4.216021 3.698932 8 C 2.452485 1.374238 2.469483 3.699032 4.216075 9 H 3.474163 2.181959 1.089891 2.136312 3.437084 10 H 3.940084 3.453660 2.137922 1.089536 2.180492 11 H 3.453664 3.940108 3.396461 2.180493 1.089533 12 H 2.181962 3.474163 3.916932 3.437078 2.136315 13 H 2.177856 2.816267 4.249526 4.941998 4.610994 14 S 2.765944 2.765874 3.903523 4.721046 4.720700 15 H 2.146112 3.435729 4.616519 4.853626 4.051757 16 O 3.880358 3.880000 5.128339 6.055806 6.055718 17 O 3.245877 3.245550 3.952510 4.524592 4.524206 18 H 3.435861 2.146276 2.715059 4.051814 4.853532 19 H 2.816410 2.177829 3.447225 4.610944 4.942128 6 7 8 9 10 6 C 0.000000 7 C 2.469330 0.000000 8 C 3.753480 2.826343 0.000000 9 H 3.916934 4.621220 2.684343 0.000000 10 H 3.396452 5.303934 4.600987 2.494582 0.000000 11 H 2.137920 4.600875 5.303947 4.307868 2.463687 12 H 1.089891 2.684133 4.621203 5.006633 4.307871 13 H 3.447381 1.085867 2.711650 4.959960 6.025367 14 S 3.902922 2.368590 2.367718 4.402078 5.688999 15 H 2.714840 1.084005 3.887354 5.556009 5.915220 16 O 5.128306 3.104220 3.102793 5.512906 7.035108 17 O 3.951984 3.214714 3.213200 4.447039 5.359011 18 H 4.616421 3.887460 1.083999 2.486223 4.779185 19 H 4.249726 2.711560 1.085892 3.696666 5.560934 11 12 13 14 15 11 H 0.000000 12 H 2.494593 0.000000 13 H 5.561043 3.696959 0.000000 14 S 5.688336 4.400951 2.479566 0.000000 15 H 4.779082 2.485747 1.796607 2.969538 0.000000 16 O 7.034832 5.512694 2.739066 1.425694 3.577045 17 O 5.358174 4.445946 3.677987 1.423937 3.605252 18 H 5.915030 5.555810 3.741609 2.968814 4.931062 19 H 6.025541 4.960234 2.184331 2.478829 3.741429 16 17 18 19 16 O 0.000000 17 O 2.567627 0.000000 18 H 3.575385 3.603432 0.000000 19 H 2.737719 3.676889 1.796663 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 0.656113 0.729971 -0.644880 2 6 0 0.655922 -0.729864 -0.644778 3 6 0 1.801833 -1.413627 -0.058961 4 6 0 2.853306 -0.724144 0.445672 5 6 0 2.853083 0.723873 0.446400 6 6 0 1.801591 1.413522 -0.057950 7 6 0 -0.484548 1.413296 -0.991310 8 6 0 -0.485346 -1.413047 -0.990174 9 1 0 1.784004 -2.503372 -0.059077 10 1 0 3.720479 -1.232055 0.866535 11 1 0 3.719881 1.231631 0.868215 12 1 0 1.783390 2.503261 -0.056964 13 1 0 -1.176910 1.092223 -1.763745 14 16 0 -1.811213 0.000315 0.370183 15 1 0 -0.600865 2.465707 -0.759001 16 8 0 -3.126443 -0.000371 -0.180065 17 8 0 -1.421423 -0.000236 1.739730 18 1 0 -0.601802 -2.465355 -0.757495 19 1 0 -1.177571 -1.092108 -1.762821 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058581 0.7010369 0.6545081 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117753745 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001120 0.000000 0.000204 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400192671572E-02 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118380 -0.000055955 -0.000001719 2 6 0.000052907 -0.000038873 -0.000015197 3 6 -0.000047710 -0.000023843 0.000014660 4 6 0.000043065 0.000022176 0.000006974 5 6 0.000038192 -0.000023025 0.000017120 6 6 -0.000028266 0.000025925 -0.000001652 7 6 -0.000135240 0.000123872 -0.000003390 8 6 -0.000005598 -0.000023437 -0.000047234 9 1 -0.000001513 -0.000001803 -0.000011704 10 1 0.000000699 0.000002936 0.000008859 11 1 0.000002736 -0.000002969 0.000003351 12 1 0.000002755 0.000002606 -0.000018328 13 1 -0.000002946 -0.000002804 -0.000002628 14 16 0.000005966 -0.000025463 0.000070104 15 1 -0.000012944 0.000014466 -0.000010926 16 8 0.000003557 0.000012689 -0.000012748 17 8 -0.000015805 0.000012648 0.000010763 18 1 -0.000007154 -0.000005299 -0.000004712 19 1 -0.000011082 -0.000013845 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135240 RMS 0.000036362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168234 RMS 0.000021412 Search for a saddle point. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04819 0.00376 0.00522 0.00712 0.00755 Eigenvalues --- 0.01023 0.01249 0.01762 0.01857 0.02221 Eigenvalues --- 0.02271 0.02646 0.02732 0.02861 0.03011 Eigenvalues --- 0.03366 0.03564 0.04264 0.04456 0.04481 Eigenvalues --- 0.04857 0.05652 0.05938 0.07757 0.10224 Eigenvalues --- 0.10732 0.10915 0.11075 0.11316 0.11719 Eigenvalues --- 0.14733 0.15266 0.15561 0.24387 0.24595 Eigenvalues --- 0.25625 0.26182 0.26358 0.26413 0.27609 Eigenvalues --- 0.28107 0.30626 0.38252 0.41186 0.47057 Eigenvalues --- 0.49463 0.51989 0.52375 0.53769 0.56993 Eigenvalues --- 0.71745 Eigenvectors required to have negative eigenvalues: R14 R16 D9 D12 D21 1 -0.58563 -0.50296 -0.28437 -0.22812 0.22112 D24 A31 A22 D19 D41 1 0.18403 0.14461 0.12973 0.11606 -0.09902 RFO step: Lambda0=3.121686088D-08 Lambda=-3.85708349D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066606 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75869 0.00005 0.00000 0.00001 0.00001 2.75870 R2 2.75398 0.00001 0.00000 -0.00008 -0.00008 2.75390 R3 2.59661 0.00017 0.00000 0.00038 0.00038 2.59698 R4 2.75396 0.00000 0.00000 -0.00001 -0.00001 2.75396 R5 2.59693 0.00004 0.00000 0.00004 0.00004 2.59697 R6 2.56031 0.00005 0.00000 0.00008 0.00008 2.56039 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73636 0.00000 0.00000 -0.00005 -0.00005 2.73631 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56030 0.00005 0.00000 0.00009 0.00009 2.56039 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05199 0.00000 0.00000 0.00007 0.00007 2.05206 R14 4.47599 0.00003 0.00000 -0.00187 -0.00187 4.47412 R15 2.04847 0.00001 0.00000 0.00001 0.00001 2.04848 R16 4.47434 0.00005 0.00000 0.00134 0.00134 4.47568 R17 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R18 2.05204 0.00000 0.00000 -0.00004 -0.00004 2.05200 R19 2.69417 0.00000 0.00000 0.00005 0.00005 2.69422 R20 2.69085 0.00000 0.00000 -0.00001 -0.00001 2.69085 A1 2.05908 0.00000 0.00000 0.00004 0.00004 2.05912 A2 2.09118 -0.00001 0.00000 -0.00007 -0.00007 2.09111 A3 2.11856 0.00001 0.00000 -0.00002 -0.00002 2.11853 A4 2.05908 0.00000 0.00000 -0.00003 -0.00003 2.05906 A5 2.09120 0.00000 0.00000 0.00007 0.00007 2.09127 A6 2.11857 0.00000 0.00000 -0.00012 -0.00012 2.11845 A7 2.11904 0.00000 0.00000 0.00002 0.00002 2.11906 A8 2.04454 -0.00001 0.00000 -0.00002 -0.00002 2.04452 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A10 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 A13 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00001 0.00001 2.12274 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16712 -0.00001 0.00000 -0.00029 -0.00029 2.16683 A20 1.59418 -0.00003 0.00000 0.00042 0.00042 1.59459 A21 2.11514 0.00002 0.00000 0.00004 0.00004 2.11517 A22 1.44584 0.00001 0.00000 0.00060 0.00060 1.44644 A23 1.95098 -0.00001 0.00000 -0.00003 -0.00003 1.95095 A24 1.97782 0.00001 0.00000 -0.00026 -0.00026 1.97756 A25 1.59468 0.00000 0.00000 -0.00041 -0.00041 1.59427 A26 2.11516 0.00000 0.00000 -0.00001 -0.00001 2.11514 A27 2.16676 0.00001 0.00000 0.00031 0.00031 2.16707 A28 1.97795 0.00000 0.00000 0.00030 0.00030 1.97825 A29 1.44588 0.00001 0.00000 -0.00020 -0.00020 1.44569 A30 1.95105 -0.00001 0.00000 -0.00015 -0.00015 1.95090 A31 1.27886 0.00002 0.00000 0.00015 0.00015 1.27901 A32 1.87041 -0.00003 0.00000 -0.00107 -0.00107 1.86934 A33 1.98205 0.00001 0.00000 0.00049 0.00049 1.98254 A34 1.86979 -0.00001 0.00000 -0.00033 -0.00033 1.86946 A35 1.98131 0.00001 0.00000 0.00103 0.00103 1.98233 A36 2.24431 0.00000 0.00000 -0.00016 -0.00016 2.24416 D1 -0.00105 0.00001 0.00000 0.00089 0.00089 -0.00017 D2 2.96196 0.00000 0.00000 0.00041 0.00041 2.96237 D3 -2.96387 0.00001 0.00000 0.00123 0.00123 -2.96264 D4 -0.00086 0.00001 0.00000 0.00075 0.00075 -0.00011 D5 0.02663 -0.00001 0.00000 -0.00116 -0.00116 0.02547 D6 -3.13199 -0.00001 0.00000 -0.00129 -0.00129 -3.13328 D7 2.98650 -0.00002 0.00000 -0.00151 -0.00151 2.98499 D8 -0.17213 -0.00002 0.00000 -0.00164 -0.00164 -0.17376 D9 -0.64199 0.00000 0.00000 -0.00122 -0.00122 -0.64321 D10 0.79360 0.00000 0.00000 -0.00019 -0.00019 0.79341 D11 2.86168 0.00000 0.00000 -0.00020 -0.00020 2.86148 D12 2.68462 0.00001 0.00000 -0.00087 -0.00087 2.68374 D13 -2.16298 0.00000 0.00000 0.00015 0.00015 -2.16282 D14 -0.09490 0.00000 0.00000 0.00014 0.00014 -0.09476 D15 -0.02520 0.00000 0.00000 -0.00004 -0.00004 -0.02524 D16 3.13347 0.00000 0.00000 0.00002 0.00002 3.13349 D17 -2.98527 0.00000 0.00000 0.00042 0.00042 -2.98484 D18 0.17341 0.00001 0.00000 0.00048 0.00048 0.17388 D19 -0.79292 0.00000 0.00000 0.00000 0.00000 -0.79292 D20 -2.86152 0.00000 0.00000 -0.00007 -0.00007 -2.86159 D21 0.64309 0.00000 0.00000 -0.00053 -0.00053 0.64255 D22 2.16386 -0.00001 0.00000 -0.00047 -0.00047 2.16338 D23 0.09526 0.00000 0.00000 -0.00055 -0.00055 0.09471 D24 -2.68332 0.00000 0.00000 -0.00101 -0.00101 -2.68433 D25 0.02660 0.00000 0.00000 -0.00059 -0.00059 0.02601 D26 -3.12014 0.00000 0.00000 -0.00052 -0.00052 -3.12066 D27 -3.13281 -0.00001 0.00000 -0.00065 -0.00065 -3.13346 D28 0.00363 -0.00001 0.00000 -0.00058 -0.00058 0.00306 D29 -0.00039 0.00000 0.00000 0.00034 0.00034 -0.00005 D30 3.13612 0.00000 0.00000 0.00054 0.00054 3.13667 D31 -3.13702 0.00000 0.00000 0.00027 0.00027 -3.13676 D32 -0.00051 0.00000 0.00000 0.00047 0.00047 -0.00004 D33 -0.02658 0.00000 0.00000 0.00056 0.00056 -0.02602 D34 3.13278 0.00000 0.00000 0.00069 0.00069 3.13347 D35 3.12029 0.00000 0.00000 0.00035 0.00035 3.12064 D36 -0.00354 0.00000 0.00000 0.00048 0.00048 -0.00306 D37 -0.87986 0.00000 0.00000 0.00017 0.00017 -0.87969 D38 -2.68179 0.00000 0.00000 0.00024 0.00024 -2.68155 D39 1.02042 0.00002 0.00000 0.00128 0.00128 1.02169 D40 1.28923 -0.00001 0.00000 -0.00021 -0.00021 1.28902 D41 -0.51269 -0.00001 0.00000 -0.00015 -0.00015 -0.51284 D42 -3.09367 0.00001 0.00000 0.00089 0.00089 -3.09278 D43 -3.06223 -0.00001 0.00000 -0.00001 -0.00001 -3.06224 D44 1.41903 -0.00001 0.00000 0.00006 0.00006 1.41908 D45 -1.16196 0.00001 0.00000 0.00109 0.00109 -1.16086 D46 0.87952 0.00003 0.00000 0.00007 0.00007 0.87959 D47 2.68225 0.00000 0.00000 -0.00096 -0.00096 2.68130 D48 -1.02171 0.00001 0.00000 -0.00035 -0.00035 -1.02206 D49 3.06223 0.00002 0.00000 -0.00007 -0.00007 3.06216 D50 -1.41821 0.00000 0.00000 -0.00110 -0.00110 -1.41931 D51 1.16101 0.00000 0.00000 -0.00049 -0.00049 1.16052 D52 -1.28914 0.00001 0.00000 -0.00030 -0.00030 -1.28944 D53 0.51360 -0.00001 0.00000 -0.00133 -0.00133 0.51226 D54 3.09282 -0.00001 0.00000 -0.00073 -0.00073 3.09209 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002968 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-1.772470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416291 1.118759 -0.343758 2 6 0 -3.419119 -0.340960 -0.362301 3 6 0 -2.195717 -1.031921 0.024578 4 6 0 -1.075959 -0.348730 0.363902 5 6 0 -1.073225 1.099140 0.382419 6 6 0 -2.190373 1.794995 0.060671 7 6 0 -4.596757 1.806222 -0.493751 8 6 0 -4.602132 -1.020006 -0.529512 9 1 0 -2.215308 -2.121579 0.013350 10 1 0 -0.153847 -0.861813 0.635088 11 1 0 -0.149211 1.601640 0.666628 12 1 0 -2.205866 2.884650 0.077297 13 1 0 -5.404159 1.495225 -1.149926 14 16 0 -5.690512 0.376193 1.043860 15 1 0 -4.672506 2.855469 -0.232177 16 8 0 -7.076620 0.383306 0.710194 17 8 0 -5.087754 0.358662 2.333807 18 1 0 -4.681702 -2.075284 -0.294730 19 1 0 -5.408761 -0.689378 -1.176929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500180 1.457332 0.000000 4 C 2.851572 2.453127 1.354898 0.000000 5 C 2.453095 2.851616 2.435048 1.447991 0.000000 6 C 1.457303 2.500205 2.827151 2.435041 1.354901 7 C 1.374264 2.452448 3.753494 4.216089 3.699043 8 C 2.452557 1.374257 2.469411 3.699013 4.216110 9 H 3.474144 2.181943 1.089891 2.136351 3.437091 10 H 3.940095 3.453704 2.137964 1.089535 2.180466 11 H 3.453674 3.940138 3.396477 2.180470 1.089533 12 H 2.181923 3.474161 3.916939 3.437089 2.136357 13 H 2.177901 2.816436 4.249709 4.942182 4.611069 14 S 2.765677 2.766013 3.903245 4.720377 4.720117 15 H 2.146320 3.435851 4.616515 4.853592 4.051820 16 O 3.879396 3.879706 5.127977 6.055058 6.054800 17 O 3.246674 3.246970 3.953497 4.524979 4.524673 18 H 3.435925 2.146290 2.714901 4.051687 4.853515 19 H 2.816642 2.178001 3.447407 4.611223 4.942392 6 7 8 9 10 6 C 0.000000 7 C 2.469452 0.000000 8 C 3.753548 2.826459 0.000000 9 H 3.916939 4.621263 2.684230 0.000000 10 H 3.396472 5.303974 4.600930 2.494632 0.000000 11 H 2.137970 4.600978 5.303987 4.307886 2.463659 12 H 1.089892 2.684299 4.621325 5.006646 4.307888 13 H 3.447292 1.085902 2.711926 4.960166 6.025585 14 S 3.902644 2.367600 2.368427 4.402029 5.688095 15 H 2.715022 1.084010 3.887501 5.555998 5.915117 16 O 5.127392 3.102240 3.103102 5.512929 7.034255 17 O 3.952849 3.214280 3.214833 4.448265 5.358978 18 H 4.616502 3.887533 1.084005 2.485992 4.778969 19 H 4.249916 2.711845 1.085870 3.696770 5.561229 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561085 3.696709 0.000000 14 S 5.687710 4.401064 2.479300 0.000000 15 H 4.779135 2.486149 1.796620 2.968403 0.000000 16 O 7.033863 5.511944 2.737432 1.425720 3.574831 17 O 5.358516 4.447216 3.678082 1.423934 3.604269 18 H 5.915020 5.555998 3.741903 2.969724 4.931158 19 H 6.025806 4.960373 2.184775 2.479260 3.741734 16 17 18 19 16 O 0.000000 17 O 2.567551 0.000000 18 H 3.576334 3.605299 0.000000 19 H 2.737450 3.677867 1.796559 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 0.655932 0.729536 -0.645474 2 6 0 0.656210 -0.730304 -0.644888 3 6 0 1.802060 -1.413470 -0.058264 4 6 0 2.853106 -0.723454 0.446639 5 6 0 2.852740 0.724537 0.446169 6 6 0 1.801362 1.413681 -0.059243 7 6 0 -0.485411 1.412394 -0.991368 8 6 0 -0.484797 -1.414065 -0.990077 9 1 0 1.784594 -2.503222 -0.058042 10 1 0 3.720028 -1.230929 0.868540 11 1 0 3.719386 1.232730 0.867771 12 1 0 1.783333 2.503424 -0.059747 13 1 0 -1.177483 1.091082 -1.764011 14 16 0 -1.810851 0.000191 0.370404 15 1 0 -0.602085 2.464802 -0.759196 16 8 0 -3.125773 -0.000092 -0.180648 17 8 0 -1.422104 0.000838 1.740245 18 1 0 -0.600810 -2.466356 -0.757075 19 1 0 -1.177553 -1.093692 -1.762454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053555 0.7010905 0.6545996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7103290971 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000277 0.000021 -0.000063 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175523617E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023339 -0.000016322 -0.000000581 2 6 0.000014546 -0.000009492 -0.000001365 3 6 -0.000010532 -0.000002823 0.000000697 4 6 0.000008339 0.000005236 0.000001964 5 6 0.000008575 -0.000006197 0.000000604 6 6 -0.000007360 0.000005084 0.000002164 7 6 -0.000022523 0.000028899 -0.000007951 8 6 -0.000003834 0.000002072 0.000000218 9 1 -0.000000498 -0.000000380 -0.000001069 10 1 0.000000218 0.000000395 0.000000799 11 1 0.000000317 -0.000000347 0.000000822 12 1 -0.000000165 0.000000498 -0.000000959 13 1 -0.000003690 -0.000000381 0.000004088 14 16 -0.000007455 -0.000017076 0.000013681 15 1 -0.000002211 0.000003679 -0.000005695 16 8 0.000001978 0.000000499 -0.000002238 17 8 0.000002944 0.000004609 -0.000000650 18 1 -0.000005306 -0.000000384 0.000001369 19 1 0.000003318 0.000002431 -0.000005897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028899 RMS 0.000008055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034493 RMS 0.000004400 Search for a saddle point. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 19 20 21 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04673 0.00512 0.00626 0.00689 0.00788 Eigenvalues --- 0.01030 0.01251 0.01735 0.01852 0.02222 Eigenvalues --- 0.02264 0.02613 0.02732 0.02858 0.03010 Eigenvalues --- 0.03371 0.03608 0.04271 0.04440 0.04471 Eigenvalues --- 0.04758 0.05639 0.05930 0.07800 0.10222 Eigenvalues --- 0.10734 0.10915 0.11075 0.11317 0.11754 Eigenvalues --- 0.14733 0.15269 0.15562 0.24389 0.24601 Eigenvalues --- 0.25631 0.26190 0.26364 0.26416 0.27610 Eigenvalues --- 0.28107 0.30686 0.38476 0.41490 0.47059 Eigenvalues --- 0.49464 0.52008 0.52431 0.53808 0.57269 Eigenvalues --- 0.71936 Eigenvectors required to have negative eigenvalues: R14 R16 D9 D21 D12 1 -0.57530 -0.51249 -0.27901 0.22933 -0.22511 D24 A31 A22 D19 A36 1 0.19059 0.14223 0.12799 0.10820 -0.09574 RFO step: Lambda0=1.009219149D-09 Lambda=-2.12714260D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019934 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00001 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 -0.00001 -0.00001 2.75390 R3 2.59698 0.00003 0.00000 0.00009 0.00009 2.59707 R4 2.75396 0.00000 0.00000 -0.00004 -0.00004 2.75392 R5 2.59697 0.00001 0.00000 0.00004 0.00004 2.59701 R6 2.56039 0.00001 0.00000 0.00003 0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00000 0.00000 -0.00002 -0.00002 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00003 0.00003 2.56042 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 0.00000 0.00000 -0.00003 -0.00003 2.05203 R14 4.47412 0.00001 0.00000 0.00042 0.00042 4.47454 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R16 4.47568 0.00000 0.00000 -0.00061 -0.00061 4.47507 R17 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R18 2.05200 0.00000 0.00000 0.00002 0.00002 2.05202 R19 2.69422 0.00000 0.00000 0.00000 0.00000 2.69422 R20 2.69085 0.00000 0.00000 0.00001 0.00001 2.69085 A1 2.05912 0.00000 0.00000 -0.00001 -0.00001 2.05911 A2 2.09111 0.00000 0.00000 0.00004 0.00004 2.09115 A3 2.11853 0.00000 0.00000 -0.00003 -0.00003 2.11850 A4 2.05906 0.00000 0.00000 0.00003 0.00003 2.05908 A5 2.09127 0.00000 0.00000 -0.00007 -0.00007 2.09120 A6 2.11845 0.00000 0.00000 0.00004 0.00004 2.11849 A7 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10476 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16683 0.00000 0.00000 0.00004 0.00004 2.16687 A20 1.59459 -0.00001 0.00000 -0.00014 -0.00014 1.59445 A21 2.11517 0.00000 0.00000 0.00002 0.00002 2.11519 A22 1.44644 0.00000 0.00000 -0.00014 -0.00014 1.44630 A23 1.95095 0.00000 0.00000 -0.00003 -0.00003 1.95092 A24 1.97756 0.00001 0.00000 0.00022 0.00022 1.97778 A25 1.59427 0.00000 0.00000 0.00007 0.00007 1.59434 A26 2.11514 0.00000 0.00000 0.00001 0.00001 2.11516 A27 2.16707 0.00000 0.00000 -0.00005 -0.00005 2.16701 A28 1.97825 0.00000 0.00000 -0.00021 -0.00021 1.97804 A29 1.44569 0.00000 0.00000 0.00035 0.00035 1.44603 A30 1.95090 0.00000 0.00000 -0.00003 -0.00003 1.95087 A31 1.27901 0.00000 0.00000 0.00003 0.00003 1.27905 A32 1.86934 -0.00001 0.00000 0.00014 0.00014 1.86948 A33 1.98254 0.00000 0.00000 0.00000 0.00000 1.98255 A34 1.86946 0.00000 0.00000 -0.00003 -0.00003 1.86943 A35 1.98233 0.00000 0.00000 -0.00006 -0.00006 1.98227 A36 2.24416 0.00000 0.00000 -0.00004 -0.00004 2.24411 D1 -0.00017 0.00000 0.00000 0.00011 0.00011 -0.00005 D2 2.96237 0.00000 0.00000 0.00011 0.00011 2.96248 D3 -2.96264 0.00000 0.00000 0.00012 0.00012 -2.96252 D4 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D5 0.02547 0.00000 0.00000 -0.00003 -0.00003 0.02544 D6 -3.13328 0.00000 0.00000 -0.00005 -0.00005 -3.13333 D7 2.98499 0.00000 0.00000 -0.00003 -0.00003 2.98495 D8 -0.17376 0.00000 0.00000 -0.00005 -0.00005 -0.17382 D9 -0.64321 0.00000 0.00000 0.00010 0.00010 -0.64311 D10 0.79341 0.00000 0.00000 -0.00018 -0.00018 0.79323 D11 2.86148 0.00000 0.00000 0.00000 0.00000 2.86148 D12 2.68374 0.00000 0.00000 0.00010 0.00010 2.68385 D13 -2.16282 0.00000 0.00000 -0.00017 -0.00017 -2.16300 D14 -0.09476 0.00000 0.00000 0.00001 0.00001 -0.09475 D15 -0.02524 0.00000 0.00000 -0.00011 -0.00011 -0.02535 D16 3.13349 0.00000 0.00000 -0.00010 -0.00010 3.13339 D17 -2.98484 0.00000 0.00000 -0.00010 -0.00010 -2.98494 D18 0.17388 0.00000 0.00000 -0.00009 -0.00009 0.17379 D19 -0.79292 0.00000 0.00000 -0.00021 -0.00021 -0.79313 D20 -2.86159 0.00000 0.00000 -0.00001 -0.00001 -2.86160 D21 0.64255 0.00000 0.00000 0.00026 0.00026 0.64281 D22 2.16338 0.00000 0.00000 -0.00021 -0.00021 2.16317 D23 0.09471 0.00000 0.00000 -0.00001 -0.00001 0.09470 D24 -2.68433 0.00000 0.00000 0.00026 0.00026 -2.68407 D25 0.02601 0.00000 0.00000 0.00003 0.00003 0.02604 D26 -3.12066 0.00000 0.00000 0.00000 0.00000 -3.12066 D27 -3.13346 0.00000 0.00000 0.00002 0.00002 -3.13344 D28 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00305 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 3.13667 0.00000 0.00000 0.00000 0.00000 3.13667 D31 -3.13676 0.00000 0.00000 0.00008 0.00008 -3.13668 D32 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D33 -0.02602 0.00000 0.00000 -0.00005 -0.00005 -0.02607 D34 3.13347 0.00000 0.00000 -0.00003 -0.00003 3.13344 D35 3.12064 0.00000 0.00000 0.00000 0.00000 3.12064 D36 -0.00306 0.00000 0.00000 0.00002 0.00002 -0.00304 D37 -0.87969 0.00000 0.00000 0.00000 0.00000 -0.87968 D38 -2.68155 0.00000 0.00000 0.00005 0.00005 -2.68149 D39 1.02169 0.00000 0.00000 -0.00005 -0.00005 1.02164 D40 1.28902 0.00000 0.00000 0.00007 0.00007 1.28909 D41 -0.51284 0.00000 0.00000 0.00012 0.00012 -0.51271 D42 -3.09278 0.00000 0.00000 0.00002 0.00002 -3.09277 D43 -3.06224 0.00000 0.00000 -0.00002 -0.00002 -3.06226 D44 1.41908 0.00000 0.00000 0.00004 0.00004 1.41912 D45 -1.16086 0.00000 0.00000 -0.00007 -0.00007 -1.16093 D46 0.87959 0.00001 0.00000 0.00009 0.00009 0.87968 D47 2.68130 0.00000 0.00000 0.00025 0.00025 2.68155 D48 -1.02206 0.00000 0.00000 0.00007 0.00007 -1.02199 D49 3.06216 0.00001 0.00000 0.00007 0.00007 3.06224 D50 -1.41931 0.00000 0.00000 0.00023 0.00023 -1.41908 D51 1.16052 0.00000 0.00000 0.00005 0.00005 1.16057 D52 -1.28944 0.00001 0.00000 0.00017 0.00017 -1.28927 D53 0.51226 0.00000 0.00000 0.00033 0.00033 0.51260 D54 3.09209 0.00000 0.00000 0.00015 0.00015 3.09224 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.013073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,14) 2.3676 -DE/DX = 0.0 ! ! R15 R(7,15) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 2.3684 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8116 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.383 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9752 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8209 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.413 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5945 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1502 -DE/DX = 0.0 ! ! A20 A(1,7,14) 91.3634 -DE/DX = 0.0 ! ! A21 A(1,7,15) 121.1906 -DE/DX = 0.0 ! ! A22 A(13,7,14) 82.8749 -DE/DX = 0.0 ! ! A23 A(13,7,15) 111.7813 -DE/DX = 0.0 ! ! A24 A(14,7,15) 113.3057 -DE/DX = 0.0 ! ! A25 A(2,8,14) 91.345 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1888 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1638 -DE/DX = 0.0 ! ! A28 A(14,8,18) 113.3451 -DE/DX = 0.0 ! ! A29 A(14,8,19) 82.8319 -DE/DX = 0.0 ! ! A30 A(18,8,19) 111.7785 -DE/DX = 0.0 ! ! A31 A(7,14,8) 73.2821 -DE/DX = 0.0 ! ! A32 A(7,14,16) 107.1053 -DE/DX = 0.0 ! ! A33 A(7,14,17) 113.5914 -DE/DX = 0.0 ! ! A34 A(8,14,16) 107.1119 -DE/DX = 0.0 ! ! A35 A(8,14,17) 113.5794 -DE/DX = 0.0 ! ! A36 A(16,14,17) 128.5808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0095 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7314 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7469 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4594 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5237 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9559 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.853 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 45.4591 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 163.9507 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7672 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -123.9207 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -5.4291 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4462 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5357 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.019 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9629 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -45.4308 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -163.957 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8157 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 123.9528 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 5.4265 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.8008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4902 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8008 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5338 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1752 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7178 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.723 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4908 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5345 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.7993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1754 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -50.4024 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -153.6413 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 58.5387 -DE/DX = 0.0 ! ! D40 D(13,7,14,8) 73.8554 -DE/DX = 0.0 ! ! D41 D(13,7,14,16) -29.3835 -DE/DX = 0.0 ! ! D42 D(13,7,14,17) -177.2035 -DE/DX = 0.0 ! ! D43 D(15,7,14,8) -175.4537 -DE/DX = 0.0 ! ! D44 D(15,7,14,16) 81.3075 -DE/DX = 0.0 ! ! D45 D(15,7,14,17) -66.5125 -DE/DX = 0.0 ! ! D46 D(2,8,14,7) 50.3968 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 153.627 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -58.5596 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 175.4491 -DE/DX = 0.0 ! ! D50 D(18,8,14,16) -81.3206 -DE/DX = 0.0 ! ! D51 D(18,8,14,17) 66.4927 -DE/DX = 0.0 ! ! D52 D(19,8,14,7) -73.8797 -DE/DX = 0.0 ! ! D53 D(19,8,14,16) 29.3505 -DE/DX = 0.0 ! ! D54 D(19,8,14,17) 177.1638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416291 1.118759 -0.343758 2 6 0 -3.419119 -0.340960 -0.362301 3 6 0 -2.195717 -1.031921 0.024578 4 6 0 -1.075959 -0.348730 0.363902 5 6 0 -1.073225 1.099140 0.382419 6 6 0 -2.190373 1.794995 0.060671 7 6 0 -4.596757 1.806222 -0.493751 8 6 0 -4.602132 -1.020006 -0.529512 9 1 0 -2.215308 -2.121579 0.013350 10 1 0 -0.153847 -0.861813 0.635088 11 1 0 -0.149211 1.601640 0.666628 12 1 0 -2.205866 2.884650 0.077297 13 1 0 -5.404159 1.495225 -1.149926 14 16 0 -5.690512 0.376193 1.043860 15 1 0 -4.672506 2.855469 -0.232177 16 8 0 -7.076620 0.383306 0.710194 17 8 0 -5.087754 0.358662 2.333807 18 1 0 -4.681702 -2.075284 -0.294730 19 1 0 -5.408761 -0.689378 -1.176929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500180 1.457332 0.000000 4 C 2.851572 2.453127 1.354898 0.000000 5 C 2.453095 2.851616 2.435048 1.447991 0.000000 6 C 1.457303 2.500205 2.827151 2.435041 1.354901 7 C 1.374264 2.452448 3.753494 4.216089 3.699043 8 C 2.452557 1.374257 2.469411 3.699013 4.216110 9 H 3.474144 2.181943 1.089891 2.136351 3.437091 10 H 3.940095 3.453704 2.137964 1.089535 2.180466 11 H 3.453674 3.940138 3.396477 2.180470 1.089533 12 H 2.181923 3.474161 3.916939 3.437089 2.136357 13 H 2.177901 2.816436 4.249709 4.942182 4.611069 14 S 2.765677 2.766013 3.903245 4.720377 4.720117 15 H 2.146320 3.435851 4.616515 4.853592 4.051820 16 O 3.879396 3.879706 5.127977 6.055058 6.054800 17 O 3.246674 3.246970 3.953497 4.524979 4.524673 18 H 3.435925 2.146290 2.714901 4.051687 4.853515 19 H 2.816642 2.178001 3.447407 4.611223 4.942392 6 7 8 9 10 6 C 0.000000 7 C 2.469452 0.000000 8 C 3.753548 2.826459 0.000000 9 H 3.916939 4.621263 2.684230 0.000000 10 H 3.396472 5.303974 4.600930 2.494632 0.000000 11 H 2.137970 4.600978 5.303987 4.307886 2.463659 12 H 1.089892 2.684299 4.621325 5.006646 4.307888 13 H 3.447292 1.085902 2.711926 4.960166 6.025585 14 S 3.902644 2.367600 2.368427 4.402029 5.688095 15 H 2.715022 1.084010 3.887501 5.555998 5.915117 16 O 5.127392 3.102240 3.103102 5.512929 7.034255 17 O 3.952849 3.214280 3.214833 4.448265 5.358978 18 H 4.616502 3.887533 1.084005 2.485992 4.778969 19 H 4.249916 2.711845 1.085870 3.696770 5.561229 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561085 3.696709 0.000000 14 S 5.687710 4.401064 2.479300 0.000000 15 H 4.779135 2.486149 1.796620 2.968403 0.000000 16 O 7.033863 5.511944 2.737432 1.425720 3.574831 17 O 5.358516 4.447216 3.678082 1.423934 3.604269 18 H 5.915020 5.555998 3.741903 2.969724 4.931158 19 H 6.025806 4.960373 2.184775 2.479260 3.741734 16 17 18 19 16 O 0.000000 17 O 2.567551 0.000000 18 H 3.576334 3.605299 0.000000 19 H 2.737450 3.677867 1.796559 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 0.655932 0.729536 -0.645474 2 6 0 0.656210 -0.730304 -0.644888 3 6 0 1.802060 -1.413470 -0.058264 4 6 0 2.853106 -0.723454 0.446639 5 6 0 2.852740 0.724537 0.446169 6 6 0 1.801362 1.413681 -0.059243 7 6 0 -0.485411 1.412394 -0.991368 8 6 0 -0.484797 -1.414065 -0.990077 9 1 0 1.784594 -2.503222 -0.058042 10 1 0 3.720028 -1.230929 0.868540 11 1 0 3.719386 1.232730 0.867771 12 1 0 1.783333 2.503424 -0.059747 13 1 0 -1.177483 1.091082 -1.764011 14 16 0 -1.810851 0.000191 0.370404 15 1 0 -0.602085 2.464802 -0.759196 16 8 0 -3.125773 -0.000092 -0.180648 17 8 0 -1.422104 0.000838 1.740245 18 1 0 -0.600810 -2.466356 -0.757075 19 1 0 -1.177553 -1.093692 -1.762454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053555 0.7010905 0.6545996 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948735 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172157 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824281 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659617 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834114 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672876 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824301 Mulliken charges: 1 1 C 0.051160 2 C 0.051265 3 C -0.172185 4 C -0.125509 5 C -0.125519 6 C -0.172157 7 C -0.412627 8 C -0.412643 9 H 0.155487 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175719 14 S 1.340383 15 H 0.165886 16 O -0.672876 17 O -0.643907 18 H 0.165886 19 H 0.175699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051160 2 C 0.051265 3 C -0.016698 4 C 0.024717 5 C 0.024710 6 C -0.016672 7 C -0.071022 8 C -0.071059 14 S 1.340383 16 O -0.672876 17 O -0.643907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= -0.0006 Z= -1.9528 Tot= 3.7684 N-N= 3.377103290971D+02 E-N=-6.035194306362D+02 KE=-3.434124382609D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|PTH115|07-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.416291023,1.1187591589,-0.3 437580069|C,-3.4191189115,-0.3409603978,-0.362301075|C,-2.1957166104,- 1.0319210431,0.0245783675|C,-1.075958829,-0.3487301955,0.3639015765|C, -1.0732248843,1.0991399475,0.3824190685|C,-2.1903732346,1.7949949904,0 .0606707687|C,-4.5967567943,1.8062221088,-0.4937507717|C,-4.6021317127 ,-1.0200056392,-0.529512363|H,-2.2153078922,-2.1215785106,0.0133496491 |H,-0.1538469478,-0.8618130683,0.6350880076|H,-0.1492107115,1.60163989 66,0.6666275421|H,-2.2058657705,2.8846499221,0.0772970152|H,-5.4041589 325,1.4952248141,-1.1499257466|S,-5.6905123989,0.3761934718,1.04386035 1|H,-4.67250575,2.8554692006,-0.2321768774|O,-7.076619787,0.3833057405 ,0.7101935612|O,-5.0877539254,0.3586621041,2.3338074233|H,-4.681702472 2,-2.0752838079,-0.294730199|H,-5.4087612022,-0.689377973,-1.176929201 1||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040018|RMSD=8.591e-009|RMS F=8.055e-006|Dipole=1.1288635,0.0098344,-0.9610911|PG=C01 [X(C8H8O2S1) ]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:49:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.416291023,1.1187591589,-0.3437580069 C,0,-3.4191189115,-0.3409603978,-0.362301075 C,0,-2.1957166104,-1.0319210431,0.0245783675 C,0,-1.075958829,-0.3487301955,0.3639015765 C,0,-1.0732248843,1.0991399475,0.3824190685 C,0,-2.1903732346,1.7949949904,0.0606707687 C,0,-4.5967567943,1.8062221088,-0.4937507717 C,0,-4.6021317127,-1.0200056392,-0.529512363 H,0,-2.2153078922,-2.1215785106,0.0133496491 H,0,-0.1538469478,-0.8618130683,0.6350880076 H,0,-0.1492107115,1.6016398966,0.6666275421 H,0,-2.2058657705,2.8846499221,0.0772970152 H,0,-5.4041589325,1.4952248141,-1.1499257466 S,0,-5.6905123989,0.3761934718,1.043860351 H,0,-4.67250575,2.8554692006,-0.2321768774 O,0,-7.076619787,0.3833057405,0.7101935612 O,0,-5.0877539254,0.3586621041,2.3338074233 H,0,-4.6817024722,-2.0752838079,-0.294730199 H,0,-5.4087612022,-0.689377973,-1.1769292011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,14) 2.3676 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.3684 calculate D2E/DX2 analytically ! ! R17 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.4257 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4239 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9791 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8116 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.383 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9752 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8209 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3781 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.413 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1422 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5945 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5937 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6239 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4122 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1426 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1502 calculate D2E/DX2 analytically ! ! A20 A(1,7,14) 91.3634 calculate D2E/DX2 analytically ! ! A21 A(1,7,15) 121.1906 calculate D2E/DX2 analytically ! ! A22 A(13,7,14) 82.8749 calculate D2E/DX2 analytically ! ! A23 A(13,7,15) 111.7813 calculate D2E/DX2 analytically ! ! A24 A(14,7,15) 113.3057 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 91.345 calculate D2E/DX2 analytically ! ! A26 A(2,8,18) 121.1888 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 124.1638 calculate D2E/DX2 analytically ! ! A28 A(14,8,18) 113.3451 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 82.8319 calculate D2E/DX2 analytically ! ! A30 A(18,8,19) 111.7785 calculate D2E/DX2 analytically ! ! A31 A(7,14,8) 73.2821 calculate D2E/DX2 analytically ! ! A32 A(7,14,16) 107.1053 calculate D2E/DX2 analytically ! ! A33 A(7,14,17) 113.5914 calculate D2E/DX2 analytically ! ! A34 A(8,14,16) 107.1119 calculate D2E/DX2 analytically ! ! A35 A(8,14,17) 113.5794 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 128.5808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0095 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7314 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7469 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4594 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.5237 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0271 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9559 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) -36.853 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,14) 45.4591 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,15) 163.9507 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) 153.7672 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,14) -123.9207 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -5.4291 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4462 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5357 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.019 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9629 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -45.4308 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,18) -163.957 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 36.8157 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 123.9528 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,18) 5.4265 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -153.8008 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4902 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8008 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5338 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1752 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7178 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.723 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0022 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4908 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5345 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.7993 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1754 calculate D2E/DX2 analytically ! ! D37 D(1,7,14,8) -50.4024 calculate D2E/DX2 analytically ! ! D38 D(1,7,14,16) -153.6413 calculate D2E/DX2 analytically ! ! D39 D(1,7,14,17) 58.5387 calculate D2E/DX2 analytically ! ! D40 D(13,7,14,8) 73.8554 calculate D2E/DX2 analytically ! ! D41 D(13,7,14,16) -29.3835 calculate D2E/DX2 analytically ! ! D42 D(13,7,14,17) -177.2035 calculate D2E/DX2 analytically ! ! D43 D(15,7,14,8) -175.4537 calculate D2E/DX2 analytically ! ! D44 D(15,7,14,16) 81.3075 calculate D2E/DX2 analytically ! ! D45 D(15,7,14,17) -66.5125 calculate D2E/DX2 analytically ! ! D46 D(2,8,14,7) 50.3968 calculate D2E/DX2 analytically ! ! D47 D(2,8,14,16) 153.627 calculate D2E/DX2 analytically ! ! D48 D(2,8,14,17) -58.5596 calculate D2E/DX2 analytically ! ! D49 D(18,8,14,7) 175.4491 calculate D2E/DX2 analytically ! ! D50 D(18,8,14,16) -81.3206 calculate D2E/DX2 analytically ! ! D51 D(18,8,14,17) 66.4927 calculate D2E/DX2 analytically ! ! D52 D(19,8,14,7) -73.8797 calculate D2E/DX2 analytically ! ! D53 D(19,8,14,16) 29.3505 calculate D2E/DX2 analytically ! ! D54 D(19,8,14,17) 177.1638 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.416291 1.118759 -0.343758 2 6 0 -3.419119 -0.340960 -0.362301 3 6 0 -2.195717 -1.031921 0.024578 4 6 0 -1.075959 -0.348730 0.363902 5 6 0 -1.073225 1.099140 0.382419 6 6 0 -2.190373 1.794995 0.060671 7 6 0 -4.596757 1.806222 -0.493751 8 6 0 -4.602132 -1.020006 -0.529512 9 1 0 -2.215308 -2.121579 0.013350 10 1 0 -0.153847 -0.861813 0.635088 11 1 0 -0.149211 1.601640 0.666628 12 1 0 -2.205866 2.884650 0.077297 13 1 0 -5.404159 1.495225 -1.149926 14 16 0 -5.690512 0.376193 1.043860 15 1 0 -4.672506 2.855469 -0.232177 16 8 0 -7.076620 0.383306 0.710194 17 8 0 -5.087754 0.358662 2.333807 18 1 0 -4.681702 -2.075284 -0.294730 19 1 0 -5.408761 -0.689378 -1.176929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500180 1.457332 0.000000 4 C 2.851572 2.453127 1.354898 0.000000 5 C 2.453095 2.851616 2.435048 1.447991 0.000000 6 C 1.457303 2.500205 2.827151 2.435041 1.354901 7 C 1.374264 2.452448 3.753494 4.216089 3.699043 8 C 2.452557 1.374257 2.469411 3.699013 4.216110 9 H 3.474144 2.181943 1.089891 2.136351 3.437091 10 H 3.940095 3.453704 2.137964 1.089535 2.180466 11 H 3.453674 3.940138 3.396477 2.180470 1.089533 12 H 2.181923 3.474161 3.916939 3.437089 2.136357 13 H 2.177901 2.816436 4.249709 4.942182 4.611069 14 S 2.765677 2.766013 3.903245 4.720377 4.720117 15 H 2.146320 3.435851 4.616515 4.853592 4.051820 16 O 3.879396 3.879706 5.127977 6.055058 6.054800 17 O 3.246674 3.246970 3.953497 4.524979 4.524673 18 H 3.435925 2.146290 2.714901 4.051687 4.853515 19 H 2.816642 2.178001 3.447407 4.611223 4.942392 6 7 8 9 10 6 C 0.000000 7 C 2.469452 0.000000 8 C 3.753548 2.826459 0.000000 9 H 3.916939 4.621263 2.684230 0.000000 10 H 3.396472 5.303974 4.600930 2.494632 0.000000 11 H 2.137970 4.600978 5.303987 4.307886 2.463659 12 H 1.089892 2.684299 4.621325 5.006646 4.307888 13 H 3.447292 1.085902 2.711926 4.960166 6.025585 14 S 3.902644 2.367600 2.368427 4.402029 5.688095 15 H 2.715022 1.084010 3.887501 5.555998 5.915117 16 O 5.127392 3.102240 3.103102 5.512929 7.034255 17 O 3.952849 3.214280 3.214833 4.448265 5.358978 18 H 4.616502 3.887533 1.084005 2.485992 4.778969 19 H 4.249916 2.711845 1.085870 3.696770 5.561229 11 12 13 14 15 11 H 0.000000 12 H 2.494645 0.000000 13 H 5.561085 3.696709 0.000000 14 S 5.687710 4.401064 2.479300 0.000000 15 H 4.779135 2.486149 1.796620 2.968403 0.000000 16 O 7.033863 5.511944 2.737432 1.425720 3.574831 17 O 5.358516 4.447216 3.678082 1.423934 3.604269 18 H 5.915020 5.555998 3.741903 2.969724 4.931158 19 H 6.025806 4.960373 2.184775 2.479260 3.741734 16 17 18 19 16 O 0.000000 17 O 2.567551 0.000000 18 H 3.576334 3.605299 0.000000 19 H 2.737450 3.677867 1.796559 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 0.655932 0.729536 -0.645474 2 6 0 0.656210 -0.730304 -0.644888 3 6 0 1.802060 -1.413470 -0.058264 4 6 0 2.853106 -0.723454 0.446639 5 6 0 2.852740 0.724537 0.446169 6 6 0 1.801362 1.413681 -0.059243 7 6 0 -0.485411 1.412394 -0.991368 8 6 0 -0.484797 -1.414065 -0.990077 9 1 0 1.784594 -2.503222 -0.058042 10 1 0 3.720028 -1.230929 0.868540 11 1 0 3.719386 1.232730 0.867771 12 1 0 1.783333 2.503424 -0.059747 13 1 0 -1.177483 1.091082 -1.764011 14 16 0 -1.810851 0.000191 0.370404 15 1 0 -0.602085 2.464802 -0.759196 16 8 0 -3.125773 -0.000092 -0.180648 17 8 0 -1.422104 0.000838 1.740245 18 1 0 -0.600810 -2.466356 -0.757075 19 1 0 -1.177553 -1.093692 -1.762454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053555 0.7010905 0.6545996 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7103290971 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-chlero-ts-pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400175523725E-02 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0001 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=3.33D-01 Max=4.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.51D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.32D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=7.88D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.32D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.31D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=7.60D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99734 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32948 -0.32940 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948735 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125509 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172157 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824281 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.659617 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834114 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672876 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643907 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834114 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824301 Mulliken charges: 1 1 C 0.051160 2 C 0.051265 3 C -0.172185 4 C -0.125509 5 C -0.125519 6 C -0.172157 7 C -0.412627 8 C -0.412643 9 H 0.155487 10 H 0.150227 11 H 0.150228 12 H 0.155485 13 H 0.175719 14 S 1.340383 15 H 0.165886 16 O -0.672876 17 O -0.643907 18 H 0.165886 19 H 0.175699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051160 2 C 0.051265 3 C -0.016698 4 C 0.024717 5 C 0.024710 6 C -0.016672 7 C -0.071022 8 C -0.071059 14 S 1.340383 16 O -0.672876 17 O -0.643907 APT charges: 1 1 C -0.082176 2 C -0.081747 3 C -0.166496 4 C -0.161500 5 C -0.161630 6 C -0.166434 7 C -0.264663 8 C -0.264808 9 H 0.179013 10 H 0.190458 11 H 0.190470 12 H 0.178991 13 H 0.123299 14 S 1.671591 15 H 0.220280 16 O -0.955838 17 O -0.792416 18 H 0.220281 19 H 0.123262 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082176 2 C -0.081747 3 C 0.012516 4 C 0.028958 5 C 0.028840 6 C 0.012558 7 C 0.078916 8 C 0.078735 14 S 1.671591 16 O -0.955838 17 O -0.792416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2230 Y= -0.0006 Z= -1.9528 Tot= 3.7684 N-N= 3.377103290971D+02 E-N=-6.035194306621D+02 KE=-3.434124382336D+01 Exact polarizability: 160.782 -0.013 107.370 19.756 0.005 61.758 Approx polarizability: 131.064 0.013 83.332 27.279 0.002 56.604 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 --- -486.6008 -2.1990 -1.8443 -0.2167 -0.0181 0.6481 Low frequencies --- 0.9943 73.6202 77.7234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2222893 77.6683759 29.4653469 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 -- -486.6008 73.6202 77.7234 Red. masses -- 5.9698 7.6304 6.2052 Frc consts -- 0.8328 0.0244 0.0221 IR Inten -- 10.1987 3.4694 1.5970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 0.03 0.04 -0.06 2 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 -0.03 0.04 0.06 3 6 0.02 -0.01 0.03 -0.10 0.00 0.02 -0.11 0.05 0.21 4 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 -0.06 0.04 0.12 5 6 -0.01 0.02 0.01 -0.19 0.00 0.21 0.07 0.04 -0.13 6 6 0.02 0.01 0.03 -0.10 0.00 0.02 0.11 0.05 -0.21 7 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 0.05 0.07 -0.05 8 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 -0.05 0.07 0.05 9 1 0.02 -0.02 0.02 -0.09 0.00 0.00 -0.20 0.05 0.39 10 1 0.01 0.01 0.01 -0.26 0.00 0.35 -0.12 0.04 0.24 11 1 0.01 -0.01 0.01 -0.26 0.00 0.35 0.13 0.04 -0.24 12 1 0.02 0.02 0.02 -0.08 0.00 -0.01 0.20 0.05 -0.39 13 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 -0.04 0.04 0.05 14 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 -0.03 0.00 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 0.10 0.08 -0.10 16 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 0.16 0.00 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 -0.42 0.00 18 1 0.27 -0.20 -0.38 -0.05 0.01 -0.17 -0.10 0.08 0.10 19 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 0.04 0.04 -0.04 4 5 6 A A A Frequencies -- 97.9647 149.9147 165.3433 Red. masses -- 6.5277 10.1509 4.0964 Frc consts -- 0.0369 0.1344 0.0660 IR Inten -- 4.4810 4.9927 16.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.01 0.04 0.00 0.17 0.03 0.02 -0.05 2 6 -0.05 0.10 0.01 0.04 0.00 0.17 -0.03 0.02 0.05 3 6 -0.15 0.01 0.08 0.07 0.00 0.12 0.03 0.00 -0.11 4 6 -0.08 -0.08 0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 5 6 0.08 -0.08 -0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 6 6 0.15 0.01 -0.08 0.07 0.00 0.12 -0.03 0.00 0.11 7 6 0.09 0.18 0.04 0.08 0.00 0.04 0.12 0.05 -0.25 8 6 -0.09 0.18 -0.04 0.08 0.00 0.04 -0.12 0.05 0.25 9 1 -0.28 0.01 0.16 0.03 0.00 0.21 0.08 0.00 -0.23 10 1 -0.16 -0.14 0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 11 1 0.16 -0.14 -0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 12 1 0.28 0.01 -0.16 0.03 0.00 0.21 -0.08 0.00 0.23 13 1 0.01 0.22 0.10 0.17 0.00 -0.03 0.11 -0.07 -0.18 14 16 0.00 -0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 15 1 0.17 0.18 0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 8 0.00 -0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 17 8 0.00 0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 1 -0.17 0.18 -0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.01 0.22 -0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 7 8 9 A A A Frequencies -- 227.5986 241.4395 287.6458 Red. masses -- 5.2890 13.2165 3.8461 Frc consts -- 0.1614 0.4539 0.1875 IR Inten -- 5.2417 83.8218 24.9267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 2 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 3 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 4 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 6 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 7 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 8 6 -0.04 -0.05 -0.03 0.14 -0.15 -0.19 0.01 0.13 -0.18 9 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 10 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 13 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 14 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 15 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 16 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 17 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 10 11 12 A A A Frequencies -- 366.1904 410.2054 442.4922 Red. masses -- 3.6341 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5098 0.5064 0.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 -0.01 -0.10 0.08 2 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 0.01 -0.10 -0.08 3 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 0.08 -0.01 -0.10 4 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 -0.07 0.07 0.14 5 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 0.07 0.07 -0.14 6 6 -0.06 -0.02 0.03 0.03 0.02 0.08 -0.08 -0.01 0.10 7 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 0.11 0.03 -0.02 8 6 0.07 -0.22 0.04 0.11 -0.04 0.07 -0.11 0.03 0.02 9 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 0.20 -0.01 -0.14 10 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 -0.22 0.10 0.49 11 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 0.22 0.10 -0.49 12 1 -0.10 -0.02 0.13 0.12 0.02 0.15 -0.20 -0.01 0.14 13 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 0.10 0.13 -0.04 14 16 0.11 0.00 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 0.21 0.03 0.03 16 8 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.14 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.27 -0.21 0.21 0.35 -0.06 0.17 -0.21 0.03 -0.03 19 1 -0.05 -0.46 0.06 -0.06 -0.26 0.14 -0.10 0.13 0.04 13 14 15 A A A Frequencies -- 449.2458 486.3316 558.3637 Red. masses -- 2.9830 4.8322 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.0981 0.3612 1.1516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.23 0.18 -0.02 0.09 -0.16 -0.02 -0.05 2 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 -0.16 0.02 -0.05 3 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 0.05 0.35 0.01 4 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 0.25 0.02 0.12 5 6 -0.04 0.00 0.03 0.14 0.13 0.10 0.25 -0.02 0.12 6 6 0.05 0.03 -0.11 0.16 0.11 0.05 0.05 -0.35 0.01 7 6 0.00 0.03 -0.04 0.12 -0.17 0.06 -0.14 0.05 -0.08 8 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 -0.14 -0.05 -0.08 9 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 0.06 0.33 -0.03 10 1 0.01 0.01 -0.05 -0.17 -0.02 -0.19 0.14 -0.20 0.05 11 1 0.02 -0.01 -0.06 0.17 -0.02 0.19 0.14 0.20 0.05 12 1 0.24 0.03 -0.49 0.08 0.10 -0.02 0.06 -0.33 -0.03 13 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 -0.15 0.06 -0.08 14 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 -0.10 16 8 0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 -0.10 19 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 -0.15 -0.06 -0.08 16 17 18 A A A Frequencies -- 708.2328 729.4297 741.3294 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0286 3.3490 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.03 0.26 0.00 0.00 0.01 -0.01 0.00 0.02 2 6 0.12 -0.03 -0.26 0.00 0.00 0.01 0.01 0.00 -0.02 3 6 0.00 -0.02 0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 -0.02 -0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 7 6 0.02 0.04 -0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 8 6 -0.02 0.04 0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 9 1 -0.20 -0.01 0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 10 1 0.06 0.03 -0.07 0.09 0.00 -0.21 -0.02 -0.01 0.00 11 1 -0.06 0.03 0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 12 1 0.20 -0.01 -0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 13 1 0.16 -0.06 -0.12 0.27 0.15 -0.31 -0.28 -0.17 0.34 14 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 15 1 -0.02 0.06 -0.17 -0.18 -0.10 0.38 0.23 0.13 -0.45 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 1 0.02 0.06 0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 19 1 -0.16 -0.06 0.12 0.28 -0.15 -0.32 0.28 -0.17 -0.34 19 20 21 A A A Frequencies -- 813.0174 820.6264 859.5301 Red. masses -- 1.2593 5.6165 2.7384 Frc consts -- 0.4904 2.2285 1.1920 IR Inten -- 73.9815 2.3842 6.3403 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 0.01 0.05 0.03 -0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 0.01 -0.05 0.03 0.13 0.05 3 6 -0.03 0.00 0.06 0.06 0.22 0.03 -0.09 0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 -0.16 0.13 -0.05 0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 -0.16 -0.13 -0.05 -0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 0.22 -0.03 -0.09 -0.14 -0.05 7 6 0.00 -0.03 0.02 0.14 -0.05 0.08 0.10 -0.10 0.03 8 6 0.00 0.03 0.02 -0.14 -0.05 -0.08 0.10 0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 0.20 -0.09 -0.20 0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 -0.05 0.14 -0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 -0.05 -0.14 -0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 0.20 0.09 -0.20 -0.14 -0.09 13 1 -0.20 -0.04 0.20 0.22 -0.25 0.07 0.13 0.14 -0.07 14 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.13 0.02 -0.11 0.06 -0.03 -0.09 0.53 -0.03 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 1 0.13 -0.02 -0.11 -0.06 -0.03 0.09 0.53 0.03 -0.04 19 1 -0.20 0.04 0.20 -0.22 -0.25 -0.07 0.13 -0.14 -0.07 22 23 24 A A A Frequencies -- 894.3060 944.5308 955.8724 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7956 0.8718 IR Inten -- 1.1310 5.6592 7.1889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 2 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 3 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 4 6 -0.03 0.01 0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 5 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.04 6 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 7 6 0.01 0.03 0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 8 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 9 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 10 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 0.02 -0.14 -0.20 11 1 -0.16 0.03 0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 12 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 13 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 16 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 19 1 -0.14 -0.08 0.08 0.30 0.39 -0.01 0.29 0.39 -0.01 25 26 27 A A A Frequencies -- 956.6683 976.2099 985.6458 Red. masses -- 1.6687 2.9049 1.6946 Frc consts -- 0.8998 1.6310 0.9700 IR Inten -- 21.3156 194.9589 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 -0.02 0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 -0.03 0.02 0.05 0.01 0.00 -0.03 3 6 0.06 -0.04 -0.08 0.04 0.00 -0.07 -0.05 0.01 0.08 4 6 -0.02 -0.01 0.07 -0.02 -0.01 0.04 0.06 0.00 -0.13 5 6 -0.02 0.01 0.07 -0.02 0.01 0.04 -0.06 0.00 0.13 6 6 0.06 0.04 -0.08 0.04 0.00 -0.07 0.05 0.01 -0.08 7 6 -0.04 0.00 -0.02 0.03 -0.05 -0.05 -0.01 -0.01 -0.01 8 6 -0.04 0.00 -0.02 0.03 0.05 -0.06 0.01 -0.01 0.01 9 1 -0.17 -0.03 0.43 -0.19 0.01 0.30 0.15 0.01 -0.33 10 1 0.19 0.03 -0.32 0.08 -0.01 -0.17 -0.26 -0.03 0.51 11 1 0.19 -0.03 -0.32 0.08 0.01 -0.17 0.26 -0.03 -0.51 12 1 -0.17 0.03 0.43 -0.19 -0.01 0.30 -0.15 0.01 0.33 13 1 0.03 0.22 -0.16 -0.25 0.06 0.17 -0.02 0.07 -0.03 14 16 0.01 0.00 -0.01 -0.05 0.00 0.04 0.00 0.00 0.00 15 1 0.18 0.05 -0.07 -0.02 -0.15 0.39 0.06 0.00 0.02 16 8 -0.07 0.00 -0.04 0.19 0.00 0.09 0.00 0.00 0.00 17 8 0.03 0.00 0.09 -0.07 0.00 -0.20 0.00 0.00 0.00 18 1 0.18 -0.05 -0.08 -0.02 0.15 0.39 -0.06 0.00 -0.02 19 1 0.04 -0.21 -0.16 -0.25 -0.06 0.17 0.02 0.07 0.03 28 29 30 A A A Frequencies -- 1025.1473 1049.1297 1103.5118 Red. masses -- 1.7310 1.1966 1.8018 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3686 2.1904 3.3061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 0.01 0.04 0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.01 -0.04 0.01 3 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.02 0.06 0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 -0.03 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.08 -0.15 -0.03 6 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.02 -0.06 0.01 7 6 0.07 -0.02 -0.04 -0.06 -0.02 0.06 0.00 -0.01 -0.01 8 6 0.07 0.02 -0.04 0.06 -0.02 -0.06 0.00 0.01 -0.01 9 1 -0.09 0.03 0.05 -0.03 0.01 0.01 0.53 0.06 0.27 10 1 -0.02 -0.05 -0.03 -0.01 -0.03 -0.02 0.02 0.31 0.01 11 1 -0.02 0.05 -0.03 0.01 -0.03 0.02 0.02 -0.31 0.01 12 1 -0.09 -0.03 0.05 0.03 0.01 -0.01 0.53 -0.06 0.27 13 1 -0.30 -0.19 0.35 0.32 0.22 -0.38 -0.05 0.03 0.02 14 16 0.06 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.25 -0.14 0.35 0.29 0.11 -0.31 0.04 -0.01 0.03 16 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 0.36 -0.29 0.11 0.31 0.04 0.01 0.03 19 1 -0.30 0.19 0.35 -0.32 0.22 0.38 -0.05 -0.03 0.02 31 32 33 A A A Frequencies -- 1165.0156 1193.3614 1223.1840 Red. masses -- 1.3488 1.0583 17.7467 Frc consts -- 1.0786 0.8880 15.6442 IR Inten -- 11.2442 1.5608 220.8437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.01 2 6 -0.04 0.07 -0.03 -0.02 0.04 -0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 7 6 0.01 -0.05 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 8 6 -0.01 -0.05 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 9 1 -0.30 -0.06 -0.15 -0.26 0.02 -0.13 0.00 -0.01 0.02 10 1 0.24 0.51 0.11 0.26 0.57 0.13 -0.01 -0.02 0.01 11 1 -0.24 0.51 -0.12 0.26 -0.57 0.13 -0.01 0.02 0.01 12 1 0.30 -0.05 0.15 -0.26 -0.02 -0.13 0.00 0.01 0.02 13 1 -0.03 0.05 0.01 0.01 -0.04 0.01 0.13 0.13 -0.19 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 15 1 0.17 -0.03 0.06 -0.03 0.00 0.00 0.05 0.02 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 18 1 -0.17 -0.03 -0.06 -0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.03 0.05 -0.01 0.01 0.04 0.01 0.13 -0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8116 1304.7091 1314.1203 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0137 13.4155 56.0129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 0.06 0.01 0.03 2 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 0.06 -0.01 0.03 3 6 0.01 0.03 0.00 -0.04 0.03 -0.02 0.01 0.02 0.00 4 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.01 5 6 0.00 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.05 -0.01 6 6 -0.01 0.03 0.00 0.04 0.03 0.02 0.01 -0.02 0.00 7 6 0.00 0.03 0.01 0.01 0.00 0.01 0.02 -0.01 0.00 8 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 0.00 9 1 -0.61 0.04 -0.29 0.00 0.02 0.00 -0.18 0.02 -0.09 10 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 -0.05 -0.03 -0.02 11 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 -0.05 0.03 -0.02 12 1 0.61 0.04 0.29 0.00 0.02 0.00 -0.18 -0.02 -0.09 13 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 -0.19 0.45 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 -0.38 0.01 -0.26 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 0.00 0.43 0.01 0.28 -0.38 -0.01 -0.26 19 1 -0.05 -0.12 0.00 0.15 0.39 0.02 -0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7579 1381.9512 1449.3120 Red. masses -- 2.0052 1.9508 6.6473 Frc consts -- 2.1683 2.1951 8.2266 IR Inten -- 0.1100 1.9006 28.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.04 0.05 0.07 0.02 0.17 0.36 0.08 2 6 -0.06 0.08 -0.04 0.05 -0.07 0.02 0.17 -0.36 0.08 3 6 0.10 -0.08 0.05 0.06 0.00 0.03 -0.19 0.11 -0.10 4 6 0.04 0.07 0.02 -0.02 0.15 -0.01 0.03 -0.17 0.02 5 6 -0.04 0.07 -0.02 -0.02 -0.15 -0.01 0.03 0.17 0.02 6 6 -0.10 -0.08 -0.05 0.06 0.00 0.03 -0.19 -0.11 -0.10 7 6 0.06 -0.06 0.01 -0.07 0.04 -0.03 -0.04 -0.02 -0.02 8 6 -0.06 -0.06 -0.01 -0.07 -0.04 -0.03 -0.04 0.02 -0.02 9 1 -0.19 -0.05 -0.09 -0.47 0.02 -0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 -0.10 -0.13 -0.14 -0.06 0.22 0.31 0.11 11 1 0.20 -0.45 0.10 -0.13 0.14 -0.06 0.22 -0.31 0.11 12 1 0.19 -0.05 0.09 -0.47 -0.02 -0.23 -0.02 -0.04 0.00 13 1 -0.10 0.31 0.02 0.01 -0.21 0.01 -0.02 0.07 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.04 -0.14 0.26 0.04 0.17 0.26 0.03 0.10 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 -0.04 0.14 0.26 -0.04 0.17 0.26 -0.03 0.10 19 1 0.10 0.31 -0.02 0.01 0.21 0.01 -0.02 -0.07 -0.02 40 41 42 A A A Frequencies -- 1532.5150 1640.7058 1652.0731 Red. masses -- 7.0168 9.5788 9.8626 Frc consts -- 9.7095 15.1923 15.8599 IR Inten -- 73.3429 3.5670 2.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 2 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 3 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 4 6 0.08 0.02 0.04 0.09 0.05 0.04 -0.28 -0.32 -0.14 5 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 6 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 7 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 8 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 9 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 10 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 11 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 12 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 13 1 -0.24 -0.21 0.14 -0.18 -0.12 -0.07 -0.08 -0.04 -0.04 14 16 -0.02 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 19 1 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 43 44 45 A A A Frequencies -- 1729.3295 2698.7356 2702.1390 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8937 4.6943 4.7117 IR Inten -- 0.4875 17.2402 90.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 -0.03 -0.04 -0.04 -0.03 -0.04 -0.04 8 6 0.01 0.02 0.01 0.03 -0.04 0.04 -0.03 0.04 -0.04 9 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 0.03 0.00 10 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 0.15 0.43 0.38 0.14 0.41 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.00 -0.07 0.36 0.07 -0.07 0.38 0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.07 0.36 -0.07 -0.07 -0.38 0.07 19 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 0.38 -0.14 0.42 46 47 48 A A A Frequencies -- 2744.0359 2748.4196 2753.7117 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4819 53.1506 58.9494 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 -0.02 -0.03 0.01 -0.01 0.03 -0.02 0.01 5 6 0.03 0.02 0.02 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 0.21 0.33 -0.19 0.16 -0.36 0.20 -0.17 11 1 -0.42 -0.24 -0.21 0.33 0.19 0.16 0.36 0.20 0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 1 0.02 0.01 0.02 -0.03 -0.01 -0.03 0.08 0.04 0.09 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.03 0.01 0.02 -0.16 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.02 -0.16 0.04 19 1 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.08 0.04 -0.09 49 50 51 A A A Frequencies -- 2761.0165 2761.6575 2770.5906 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7404 4.8336 4.7838 IR Inten -- 421.0563 249.3902 21.1483 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 4 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 5 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 7 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 8 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 9 1 0.00 -0.16 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 10 1 0.11 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 11 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 13 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 19 1 -0.23 0.11 -0.25 0.11 -0.05 0.12 -0.23 0.11 -0.26 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.960712574.191482757.01545 X 0.99977 0.00001 0.02125 Y -0.00001 1.00000 -0.00009 Z -0.02125 0.00009 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00536 0.70109 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345406.3 (Joules/Mol) 82.55408 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.92 111.83 140.95 215.69 237.89 (Kelvin) 327.46 347.38 413.86 526.87 590.19 636.65 646.36 699.72 803.36 1018.99 1049.49 1066.61 1169.75 1180.70 1236.67 1286.71 1358.97 1375.29 1376.43 1404.55 1418.12 1474.96 1509.46 1587.71 1676.20 1716.98 1759.89 1825.53 1877.18 1890.72 1949.19 1988.32 2085.23 2204.94 2360.61 2376.96 2488.12 3882.87 3887.77 3948.05 3954.36 3961.97 3972.48 3973.40 3986.26 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.333 100.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.372 29.279 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188669D-43 -43.724299 -100.678919 Total V=0 0.614031D+17 16.788191 38.656237 Vib (Bot) 0.243606D-57 -57.613311 -132.659551 Vib (Bot) 1 0.280003D+01 0.447163 1.029631 Vib (Bot) 2 0.265062D+01 0.423347 0.974793 Vib (Bot) 3 0.209573D+01 0.321336 0.739903 Vib (Bot) 4 0.135260D+01 0.131168 0.302026 Vib (Bot) 5 0.122066D+01 0.086596 0.199394 Vib (Bot) 6 0.866281D+00 -0.062341 -0.143546 Vib (Bot) 7 0.811598D+00 -0.090659 -0.208750 Vib (Bot) 8 0.665673D+00 -0.176739 -0.406957 Vib (Bot) 9 0.498459D+00 -0.302371 -0.696234 Vib (Bot) 10 0.431235D+00 -0.365286 -0.841101 Vib (Bot) 11 0.389900D+00 -0.409047 -0.941865 Vib (Bot) 12 0.381956D+00 -0.417986 -0.962449 Vib (Bot) 13 0.342022D+00 -0.465946 -1.072881 Vib (Bot) 14 0.278797D+00 -0.554712 -1.277272 Vib (V=0) 0.792827D+03 2.899178 6.675605 Vib (V=0) 1 0.334432D+01 0.524308 1.207265 Vib (V=0) 2 0.319737D+01 0.504792 1.162327 Vib (V=0) 3 0.265455D+01 0.423991 0.976275 Vib (V=0) 4 0.194205D+01 0.288261 0.663746 Vib (V=0) 5 0.181910D+01 0.259856 0.598340 Vib (V=0) 6 0.150022D+01 0.176155 0.405613 Vib (V=0) 7 0.145325D+01 0.162341 0.373805 Vib (V=0) 8 0.133254D+01 0.124680 0.287086 Vib (V=0) 9 0.120602D+01 0.081354 0.187324 Vib (V=0) 10 0.116028D+01 0.064561 0.148658 Vib (V=0) 11 0.113405D+01 0.054633 0.125797 Vib (V=0) 12 0.112920D+01 0.052770 0.121508 Vib (V=0) 13 0.110579D+01 0.043672 0.100558 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904687D+06 5.956498 13.715344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023332 -0.000016318 -0.000000581 2 6 0.000014541 -0.000009496 -0.000001366 3 6 -0.000010529 -0.000002823 0.000000699 4 6 0.000008339 0.000005232 0.000001963 5 6 0.000008573 -0.000006194 0.000000603 6 6 -0.000007357 0.000005084 0.000002167 7 6 -0.000022517 0.000028901 -0.000007955 8 6 -0.000003828 0.000002072 0.000000214 9 1 -0.000000498 -0.000000380 -0.000001069 10 1 0.000000218 0.000000395 0.000000798 11 1 0.000000317 -0.000000347 0.000000821 12 1 -0.000000165 0.000000498 -0.000000959 13 1 -0.000003690 -0.000000381 0.000004089 14 16 -0.000007462 -0.000017081 0.000013686 15 1 -0.000002211 0.000003679 -0.000005695 16 8 0.000001981 0.000000501 -0.000002241 17 8 0.000002944 0.000004610 -0.000000648 18 1 -0.000005306 -0.000000384 0.000001370 19 1 0.000003317 0.000002432 -0.000005896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028901 RMS 0.000008055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034488 RMS 0.000004400 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04195 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03192 0.03767 0.04069 0.04336 Eigenvalues --- 0.04549 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11053 0.12195 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25677 Eigenvalues --- 0.26054 0.26206 0.27066 0.27392 0.27709 Eigenvalues --- 0.27990 0.31691 0.35720 0.39204 0.42877 Eigenvalues --- 0.49758 0.52289 0.57022 0.60779 0.63736 Eigenvalues --- 0.70472 Eigenvectors required to have negative eigenvalues: R16 R14 D9 D21 D12 1 -0.56793 -0.56791 -0.24232 0.24225 -0.19990 D24 A31 A22 A29 R3 1 0.19986 0.12036 0.10386 0.10385 0.09790 Angle between quadratic step and forces= 67.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026750 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00001 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59698 0.00003 0.00000 0.00005 0.00005 2.59703 R4 2.75396 0.00000 0.00000 -0.00005 -0.00005 2.75391 R5 2.59697 0.00001 0.00000 0.00006 0.00006 2.59703 R6 2.56039 0.00001 0.00000 0.00003 0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73631 0.00000 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56039 0.00001 0.00000 0.00002 0.00002 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05206 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47412 0.00001 0.00000 0.00072 0.00072 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 4.47568 0.00000 0.00000 -0.00084 -0.00084 4.47484 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 2.05200 0.00000 0.00000 0.00004 0.00004 2.05203 R19 2.69422 0.00000 0.00000 -0.00001 -0.00001 2.69421 R20 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 A1 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A2 2.09111 0.00000 0.00000 0.00004 0.00004 2.09115 A3 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A4 2.05906 0.00000 0.00000 0.00004 0.00004 2.05910 A5 2.09127 0.00000 0.00000 -0.00012 -0.00012 2.09115 A6 2.11845 0.00000 0.00000 0.00007 0.00007 2.11851 A7 2.11906 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 A9 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 -0.00001 -0.00001 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16683 0.00000 0.00000 0.00007 0.00007 2.16689 A20 1.59459 -0.00001 0.00000 -0.00019 -0.00019 1.59440 A21 2.11517 0.00000 0.00000 0.00003 0.00003 2.11521 A22 1.44644 0.00000 0.00000 -0.00030 -0.00030 1.44614 A23 1.95095 0.00000 0.00000 -0.00004 -0.00004 1.95092 A24 1.97756 0.00001 0.00000 0.00033 0.00033 1.97789 A25 1.59427 0.00000 0.00000 0.00013 0.00013 1.59440 A26 2.11514 0.00000 0.00000 0.00006 0.00006 2.11521 A27 2.16707 0.00000 0.00000 -0.00017 -0.00017 2.16689 A28 1.97825 0.00000 0.00000 -0.00036 -0.00036 1.97789 A29 1.44569 0.00000 0.00000 0.00046 0.00046 1.44615 A30 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A31 1.27901 0.00000 0.00000 -0.00002 -0.00002 1.27900 A32 1.86934 -0.00001 0.00000 0.00006 0.00006 1.86940 A33 1.98254 0.00000 0.00000 -0.00013 -0.00013 1.98242 A34 1.86946 0.00000 0.00000 -0.00005 -0.00005 1.86940 A35 1.98233 0.00000 0.00000 0.00008 0.00008 1.98242 A36 2.24416 0.00000 0.00000 0.00003 0.00003 2.24419 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 2.96237 0.00000 0.00000 0.00007 0.00007 2.96244 D3 -2.96264 0.00000 0.00000 0.00020 0.00020 -2.96244 D4 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D5 0.02547 0.00000 0.00000 -0.00013 -0.00013 0.02534 D6 -3.13328 0.00000 0.00000 -0.00013 -0.00013 -3.13341 D7 2.98499 0.00000 0.00000 -0.00016 -0.00016 2.98483 D8 -0.17376 0.00000 0.00000 -0.00015 -0.00015 -0.17392 D9 -0.64321 0.00000 0.00000 0.00030 0.00030 -0.64290 D10 0.79341 0.00000 0.00000 -0.00019 -0.00019 0.79322 D11 2.86148 0.00000 0.00000 0.00009 0.00009 2.86157 D12 2.68374 0.00000 0.00000 0.00034 0.00034 2.68408 D13 -2.16282 0.00000 0.00000 -0.00015 -0.00015 -2.16298 D14 -0.09476 0.00000 0.00000 0.00013 0.00013 -0.09463 D15 -0.02524 0.00000 0.00000 -0.00010 -0.00010 -0.02534 D16 3.13349 0.00000 0.00000 -0.00008 -0.00008 3.13341 D17 -2.98484 0.00000 0.00000 0.00001 0.00001 -2.98483 D18 0.17388 0.00000 0.00000 0.00003 0.00003 0.17392 D19 -0.79292 0.00000 0.00000 -0.00031 -0.00031 -0.79322 D20 -2.86159 0.00000 0.00000 0.00002 0.00002 -2.86157 D21 0.64255 0.00000 0.00000 0.00035 0.00035 0.64290 D22 2.16338 0.00000 0.00000 -0.00041 -0.00041 2.16298 D23 0.09471 0.00000 0.00000 -0.00008 -0.00008 0.09463 D24 -2.68433 0.00000 0.00000 0.00025 0.00025 -2.68408 D25 0.02601 0.00000 0.00000 -0.00001 -0.00001 0.02600 D26 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D27 -3.13346 0.00000 0.00000 -0.00003 -0.00003 -3.13348 D28 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D29 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D30 3.13667 0.00000 0.00000 0.00003 0.00003 3.13670 D31 -3.13676 0.00000 0.00000 0.00006 0.00006 -3.13670 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D33 -0.02602 0.00000 0.00000 0.00002 0.00002 -0.02600 D34 3.13347 0.00000 0.00000 0.00002 0.00002 3.13348 D35 3.12064 0.00000 0.00000 0.00004 0.00004 3.12068 D36 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D37 -0.87969 0.00000 0.00000 -0.00004 -0.00004 -0.87973 D38 -2.68155 0.00000 0.00000 0.00003 0.00003 -2.68151 D39 1.02169 0.00000 0.00000 0.00006 0.00006 1.02176 D40 1.28902 0.00000 0.00000 0.00007 0.00007 1.28909 D41 -0.51284 0.00000 0.00000 0.00014 0.00014 -0.51270 D42 -3.09278 0.00000 0.00000 0.00017 0.00017 -3.09261 D43 -3.06224 0.00000 0.00000 -0.00009 -0.00009 -3.06233 D44 1.41908 0.00000 0.00000 -0.00001 -0.00001 1.41907 D45 -1.16086 0.00000 0.00000 0.00002 0.00002 -1.16084 D46 0.87959 0.00001 0.00000 0.00014 0.00014 0.87973 D47 2.68130 0.00000 0.00000 0.00022 0.00022 2.68152 D48 -1.02206 0.00000 0.00000 0.00030 0.00030 -1.02176 D49 3.06216 0.00001 0.00000 0.00017 0.00017 3.06233 D50 -1.41931 0.00000 0.00000 0.00024 0.00024 -1.41907 D51 1.16052 0.00000 0.00000 0.00033 0.00033 1.16084 D52 -1.28944 0.00001 0.00000 0.00036 0.00036 -1.28909 D53 0.51226 0.00000 0.00000 0.00044 0.00044 0.51270 D54 3.09209 0.00000 0.00000 0.00052 0.00052 3.09261 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-1.749150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,14) 2.3676 -DE/DX = 0.0 ! ! R15 R(7,15) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 2.3684 -DE/DX = 0.0 ! ! R17 R(8,18) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0859 -DE/DX = 0.0 ! ! R19 R(14,16) 1.4257 -DE/DX = 0.0 ! ! R20 R(14,17) 1.4239 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9791 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8116 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.383 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9752 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8209 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3781 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.413 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1422 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4373 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5945 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5937 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6239 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4122 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1426 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1502 -DE/DX = 0.0 ! ! A20 A(1,7,14) 91.3634 -DE/DX = 0.0 ! ! A21 A(1,7,15) 121.1906 -DE/DX = 0.0 ! ! A22 A(13,7,14) 82.8749 -DE/DX = 0.0 ! ! A23 A(13,7,15) 111.7813 -DE/DX = 0.0 ! ! A24 A(14,7,15) 113.3057 -DE/DX = 0.0 ! ! A25 A(2,8,14) 91.345 -DE/DX = 0.0 ! ! A26 A(2,8,18) 121.1888 -DE/DX = 0.0 ! ! A27 A(2,8,19) 124.1638 -DE/DX = 0.0 ! ! A28 A(14,8,18) 113.3451 -DE/DX = 0.0 ! ! A29 A(14,8,19) 82.8319 -DE/DX = 0.0 ! ! A30 A(18,8,19) 111.7785 -DE/DX = 0.0 ! ! A31 A(7,14,8) 73.2821 -DE/DX = 0.0 ! ! A32 A(7,14,16) 107.1053 -DE/DX = 0.0 ! ! A33 A(7,14,17) 113.5914 -DE/DX = 0.0 ! ! A34 A(8,14,16) 107.1119 -DE/DX = 0.0 ! ! A35 A(8,14,17) 113.5794 -DE/DX = 0.0 ! ! A36 A(16,14,17) 128.5808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0095 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7314 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7469 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4594 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.5237 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0271 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9559 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -36.853 -DE/DX = 0.0 ! ! D10 D(2,1,7,14) 45.4591 -DE/DX = 0.0 ! ! D11 D(2,1,7,15) 163.9507 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) 153.7672 -DE/DX = 0.0 ! ! D13 D(6,1,7,14) -123.9207 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -5.4291 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4462 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5357 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.019 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9629 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -45.4308 -DE/DX = 0.0 ! ! D20 D(1,2,8,18) -163.957 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 36.8157 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 123.9528 -DE/DX = 0.0 ! ! D23 D(3,2,8,18) 5.4265 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -153.8008 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4902 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8008 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5338 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1752 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.7178 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.723 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4908 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5345 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.7993 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1754 -DE/DX = 0.0 ! ! D37 D(1,7,14,8) -50.4024 -DE/DX = 0.0 ! ! D38 D(1,7,14,16) -153.6413 -DE/DX = 0.0 ! ! D39 D(1,7,14,17) 58.5387 -DE/DX = 0.0 ! ! D40 D(13,7,14,8) 73.8554 -DE/DX = 0.0 ! ! D41 D(13,7,14,16) -29.3835 -DE/DX = 0.0 ! ! D42 D(13,7,14,17) -177.2035 -DE/DX = 0.0 ! ! D43 D(15,7,14,8) -175.4537 -DE/DX = 0.0 ! ! D44 D(15,7,14,16) 81.3075 -DE/DX = 0.0 ! ! D45 D(15,7,14,17) -66.5125 -DE/DX = 0.0 ! ! D46 D(2,8,14,7) 50.3968 -DE/DX = 0.0 ! ! D47 D(2,8,14,16) 153.627 -DE/DX = 0.0 ! ! D48 D(2,8,14,17) -58.5596 -DE/DX = 0.0 ! ! D49 D(18,8,14,7) 175.4491 -DE/DX = 0.0 ! ! D50 D(18,8,14,16) -81.3206 -DE/DX = 0.0 ! ! D51 D(18,8,14,17) 66.4927 -DE/DX = 0.0 ! ! D52 D(19,8,14,7) -73.8797 -DE/DX = 0.0 ! ! D53 D(19,8,14,16) 29.3505 -DE/DX = 0.0 ! ! 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BARNUM Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:49:04 2018.